BEGIN IONS PEPMASS=497.364 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ACETYL_B_BOSWELLIC_ACID_3_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="ACETYL-B-BOSWELLIC ACID, 3" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C INCHI="InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427773 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427773 SCANS=452 58.998863 24338.753906 59.012264 10622061.0 59.015018 198830.65625 59.016361 167958.0 59.018147 90333.085938 59.644161 128514.554688 62.838226 21038.894531 96.862289 38378.09375 96.868668 39415.871094 236.060089 20373.880859 343.953033 21310.240234 489.308563 21769.992188 END IONS BEGIN IONS PEPMASS=995.735 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ACETYL_B_BOSWELLIC_ACID_3_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="ACETYL-B-BOSWELLIC ACID, 3" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C INCHI="InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427774 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427774 SCANS=551 71.469429 12141.157227 80.260139 11907.237305 84.597382 14693.503906 96.865463 45099.347656 118.717201 10333.151367 123.666977 12175.088867 142.546707 13257.567383 183.885437 11469.427734 222.483047 12352.807617 227.700623 13478.833008 248.104004 13729.575195 283.53772 11663.951172 311.170288 24592.453125 364.954407 12707.356445 497.362091 81491.84375 557.024048 13185.609375 960.884277 15527.782227 996.080811 161053.125 END IONS BEGIN IONS PEPMASS=431.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/APIGENIN_7_o_GLUCOSIDE_COSMOSIIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=APIGENIN-7-O-GLUCOSIDE(COSMOSIIN) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427775 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427775 SCANS=482 96.863083 660023.0625 96.869812 375420.53125 107.773224 244455.34375 209.163742 185342.578125 249.458801 195403.4375 268.037079 7211218.5 269.045471 18019020.0 299.849487 186976.828125 311.056458 885955.8125 331.961548 238725.9375 341.066803 307314.6875 431.098236 130151592.0 431.220581 786449.9375 457.013489 169742.625 END IONS BEGIN IONS PEPMASS=863.204 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/APIGENIN_7_o_GLUCOSIDE_COSMOSIIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=APIGENIN-7-O-GLUCOSIDE(COSMOSIIN) 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427776 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427776 SCANS=483 139.292755 50619.824219 218.45166 56235.601562 268.035278 1318058.625 269.045288 2495113.5 269.074463 109033.9375 311.055603 62458.675781 348.382599 57975.652344 430.80011 117676.929688 430.905029 140997.828125 430.9758 585477.8125 431.002625 588551.25 431.097961 111212416.0 431.221252 730435.125 431.361389 100945.84375 432.101349 4074379.25 550.02124 58536.296875 565.017334 132213.375 661.989746 58185.945312 1260.205444 67314.265625 1773.41687 74351.03125 END IONS BEGIN IONS PEPMASS=563.141 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/APIIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=APIIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O INCHI="InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427777 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427777 SCANS=494 96.868156 495158.875 140.783447 167072.203125 142.027847 119210.109375 150.016357 135338.90625 268.038635 593566.5 269.04538 52264572.0 269.104858 367273.5625 311.056335 663747.625 413.088684 530304.9375 431.098602 2736363.25 443.098511 655166.25 562.956238 763667.9375 563.140625 100355984.0 563.319763 656001.3125 564.143616 895810.8125 800.72644 163654.828125 1015.779907 152508.640625 END IONS BEGIN IONS PEPMASS=1127.29 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/APIIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=APIIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O INCHI="InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427778 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427778 SCANS=479 226.355484 19790.308594 256.726471 23608.015625 268.038696 168247.15625 269.045135 7204819.0 269.104675 54309.414062 270.048859 339687.6875 311.054047 142885.734375 371.076691 29243.498047 413.087067 82707.71875 431.098175 597188.125 432.097687 41600.179688 443.098572 222844.03125 562.747131 70216.890625 562.85376 102523.273438 562.905212 219374.640625 562.958679 604701.6875 562.998291 589770.9375 563.140259 95842256.0 563.286072 477644.15625 563.323608 655365.6875 563.376953 241540.65625 563.428284 107598.703125 563.584656 65180.335938 564.143494 9890116.0 564.324097 50382.675781 565.145081 201023.359375 1983.98877 27122.101562 END IONS BEGIN IONS PEPMASS=271.082 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ARBUTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARBUTIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O INCHI="InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427779 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427779 SCANS=502 55.01725 22956.304688 58.419727 20846.677734 59.012184 175123.890625 60.679218 21811.421875 60.681873 39293.867188 67.377754 22503.855469 71.012207 1442413.375 73.02787 454698.125 74.862915 21598.244141 78.141479 20718.210938 83.012039 119400.03125 85.022758 35997.082031 85.027863 498865.59375 87.00724 37374.257812 89.022682 122510.710938 95.012177 126465.960938 96.867126 34675.566406 97.02787 33476.261719 99.007133 206197.921875 101.02282 1042762.375 107.048782 56402.671875 107.237 24664.414062 108.004997 54098.335938 108.020111 8438671.0 109.027924 2862133.5 113.022865 926899.5625 121.027893 145438.265625 123.007454 29073.220703 123.043579 286436.0625 125.023247 60520.457031 129.017761 37598.476562 131.182312 23714.714844 133.027908 171285.046875 143.033813 82223.6875 151.038651 1357450.875 159.028824 249420.78125 161.030594 49491.347656 161.044281 1053111.625 163.038818 491636.46875 271.082306 181137.984375 END IONS BEGIN IONS PEPMASS=543.172 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ARBUTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARBUTIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O INCHI="InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427780 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427780 SCANS=522 59.012184 36982.671875 71.012215 254504.25 73.02784 77473.273438 83.012421 10890.575195 85.027931 56005.992188 89.022751 32752.246094 96.86557 13989.657227 97.027855 22485.673828 99.007202 39731.363281 101.022797 219142.15625 107.698036 8432.832031 108.020073 297373.96875 109.028008 436649.75 109.033943 7691.241699 110.364227 9840.229492 111.769608 10605.890625 113.022888 197685.65625 121.028023 18186.125 123.043404 15679.295898 125.023064 24116.451172 143.0336 57612.917969 151.038712 176449.46875 151.05069 12443.696289 159.028427 91493.140625 161.044281 863558.4375 163.039001 52784.308594 183.739319 9404.620117 233.69371 8603.987305 271.082214 365198.59375 496.35141 9939.380859 551.518616 10676.571289 END IONS BEGIN IONS PEPMASS=269.046 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BAICALEIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BAICALEIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O INCHI="InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427781 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427781 SCANS=470 55.273193 276185.09375 58.505657 251020.296875 60.682358 537224.125 67.260429 1117202.375 96.863998 342948.21875 103.936424 262550.59375 132.454102 270697.40625 146.906433 299454.96875 197.060165 476370.71875 225.055832 406438.6875 241.051178 347909.28125 249.785095 297267.28125 251.034409 1005123.75 268.035858 295839.0 268.984344 2588950.5 269.045349 362084960.0 269.105072 2496862.0 END IONS BEGIN IONS PEPMASS=539.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BAICALEIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BAICALEIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O INCHI="InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427782 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427782 SCANS=496 50.827545 8285.193359 60.395084 19029.091797 64.962448 8514.787109 72.903992 11057.488281 74.923828 9286.47168 77.293098 8309.037109 93.46312 11579.438477 96.866432 14519.318359 119.18824 8061.626465 173.013474 8393.955078 194.311966 8642.930664 209.723557 9018.572266 234.904724 8667.399414 269.045349 677454.5625 343.176636 9417.869141 END IONS BEGIN IONS PEPMASS=445.078 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BAICALIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BAICALIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI="InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427783 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427783 SCANS=470 57.032879 197611.421875 58.250389 94817.335938 58.832989 71244.710938 59.009899 97409.390625 59.012268 1173607.75 60.02507 74796.46875 60.510098 78496.945312 67.260529 197437.25 67.263634 80734.242188 71.012123 654868.25 72.991318 88331.898438 73.027985 111355.765625 75.007187 608360.9375 85.022705 141592.734375 85.027893 3177982.75 87.007317 198095.515625 89.022797 149574.0625 90.966377 78574.460938 95.006371 127522.515625 95.012169 1559856.625 96.861816 143212.328125 96.868492 369800.5 99.007187 1283189.625 103.002129 663654.125 113.022903 9609136.0 113.029709 162294.40625 113.03437 125656.515625 115.00222 400982.375 117.017754 459949.65625 123.51519 86772.0 129.017593 265366.84375 138.373322 110638.648438 151.621719 85147.117188 157.01236 187572.171875 172.765411 90196.84375 175.023697 1505060.875 268.985138 337528.59375 268.998688 228460.09375 269.04538 51868908.0 269.104797 303832.4375 287.052856 80636.4375 311.056061 243904.34375 332.777039 90710.546875 445.082397 248098.25 END IONS BEGIN IONS PEPMASS=891.163 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BAICALIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BAICALIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI="InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427784 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427784 SCANS=657 62.803921 96161.960938 65.251053 94465.882812 67.260612 244711.296875 67.263809 120957.859375 71.012093 621798.5625 75.007004 660950.375 85.027885 3203087.0 87.007225 179938.203125 89.022774 216712.984375 95.012321 1601009.375 96.865997 402996.84375 97.385811 102851.59375 99.007195 1180889.875 102.087318 124238.179688 103.002037 1219457.125 111.00766 141284.40625 113.022903 19467216.0 115.002136 365763.75 117.017799 514781.59375 119.706924 90074.554688 129.018066 628643.8125 157.013107 519375.28125 161.823044 110407.203125 175.00119 130953.820312 175.008179 245049.015625 175.023666 7250738.5 268.985229 363292.03125 268.999023 415508.6875 269.04538 67909392.0 269.105591 499707.375 270.04895 546862.5 311.05658 251778.6875 445.077728 4760144.0 446.077087 114180.328125 597.974548 117925.914062 801.374817 108025.226562 838.783203 114097.398438 907.088013 121797.414062 END IONS BEGIN IONS PEPMASS=337.145 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BERGAMOTTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BERGAMOTTIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C INCHI="InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427785 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427785 SCANS=665 59.260445 9518.336914 60.333652 8131.48877 84.28508 15012.084961 84.289444 12386.538086 96.866707 35701.417969 107.53714 7412.832031 108.354134 7448.330078 189.018875 12489.676758 201.001953 11104.094727 201.017731 50586.152344 206.548813 8129.686523 210.068436 15077.234375 211.788132 7093.895996 219.342209 7735.318848 223.074539 12317.699219 226.062546 12255.331055 253.049805 49159.453125 254.058151 436690.875 254.085342 15817.927734 255.065308 24144.955078 267.066589 36286.308594 268.074036 64342.6875 337.061737 37903.351562 337.144531 5839420.5 337.209869 56540.726562 337.230194 33279.589844 337.302094 10121.001953 END IONS BEGIN IONS PEPMASS=453.337 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BETULONIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BETULONIC ACID M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O INCHI="InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427786 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427786 SCANS=489 50.369297 963407.5 50.371887 6244369.0 53.133759 89108.710938 59.705135 463547.46875 66.272079 86209.796875 68.086723 81692.351562 68.140594 83180.25 83.106979 77237.65625 96.863197 203667.859375 100.772377 89651.585938 101.590652 98445.945312 113.334015 143536.5625 243.414078 99961.609375 261.310913 94192.414062 426.224854 94966.78125 453.204254 739552.1875 453.236267 398908.71875 453.337433 106942784.0 453.468231 739916.0625 453.542633 146279.015625 END IONS BEGIN IONS PEPMASS=907.682 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BETULONIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BETULONIC ACID 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O INCHI="InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427787 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427787 SCANS=500 73.67234 134056.015625 79.628441 97756.570312 93.612175 106497.859375 96.862679 255217.03125 107.57428 102991.015625 108.624992 99256.148438 113.333908 271973.21875 202.036591 132892.609375 207.773804 122369.492188 211.585526 115839.921875 260.921844 126618.617188 301.305237 132197.453125 453.167236 400518.28125 453.2052 1099794.0 453.234589 726032.1875 453.337341 160971232.0 453.442169 945627.3125 453.469269 1040959.9375 454.340302 1801019.875 580.359009 122020.679688 701.657776 133556.609375 END IONS BEGIN IONS PEPMASS=929.664 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BETULONIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BETULONIC ACID 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O INCHI="InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427788 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427788 SCANS=750 70.811104 5921.716309 79.955826 29830.914062 94.973061 11019.486328 94.979279 339976.3125 94.985641 6707.059082 96.435104 5776.730957 96.958641 6507.09082 103.292419 46641.234375 103.30024 164483.25 122.855392 4588.985352 132.636551 4800.408203 182.715317 5859.652344 237.554886 5761.01123 283.197571 6982.241699 337.959137 5753.546875 402.903717 5860.145508 453.337402 395433.90625 470.945709 5823.212891 713.058472 42003.46875 714.054565 32238.935547 731.065063 8235.580078 732.069092 11525.540039 806.197876 6367.255859 929.282715 18652.666016 929.664978 3186753.5 929.964294 13359.691406 930.053955 23398.517578 930.666199 79133.507812 END IONS BEGIN IONS PEPMASS=325.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BILOBALIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BILOBALIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O INCHI="InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427789 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427789 SCANS=482 72.987801 214645.0625 72.991486 3148250.75 93.032486 192850.859375 96.862648 297122.40625 96.869019 428532.65625 99.080116 290907.9375 101.059174 935554.75 107.048645 353172.34375 109.064354 4395786.5 121.028229 201203.5625 129.126877 167578.5625 135.043503 503328.5625 136.051559 1010334.625 136.431961 169798.890625 153.017731 371798.59375 163.082779 666844.0 163.111557 100105880.0 163.139526 739601.3125 165.116394 106730.15625 165.127136 6469328.0 165.14119 220588.625 168.93013 218763.4375 175.111877 1235722.25 191.106552 287635.9375 193.122437 18617688.0 197.372757 162959.3125 207.101028 1046910.625 209.117233 1582038.5 219.101608 1922382.125 235.098343 269862.03125 237.112885 5905182.0 251.092133 4295646.0 263.091827 173890.0 325.093018 2214993.0 325.183899 689934.9375 END IONS BEGIN IONS PEPMASS=651.193 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BILOBALIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BILOBALIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O INCHI="InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427790 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427790 SCANS=495 58.920925 166440.3125 61.518742 181969.375 62.007721 175376.96875 72.991432 1797307.375 75.38736 152246.203125 82.590019 168857.109375 82.885551 163269.765625 87.562096 157970.046875 96.867561 198477.078125 101.059341 207613.34375 109.064293 664605.5625 109.513977 164351.640625 113.303841 154921.1875 136.051819 252820.59375 153.210373 191391.59375 163.111572 57030788.0 163.139771 434968.125 165.127274 1606378.125 175.111496 203080.0 193.107971 149222.40625 193.122391 10133172.0 207.101913 2626699.0 209.117264 592486.6875 219.102631 446927.5625 232.674683 196706.375 237.112778 7476907.0 251.065414 424310.21875 251.092163 16758277.0 251.119461 381081.1875 257.354492 175721.515625 263.091705 274634.8125 281.102936 360182.25 325.092834 13857233.0 325.13266 407606.34375 325.179535 366334.9375 452.421967 201804.21875 514.62207 214181.375 END IONS BEGIN IONS PEPMASS=283.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BIOCHANIN_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BIOCHANIN A M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O INCHI="InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427791 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427791 SCANS=716 52.921242 296456.21875 53.512939 323234.90625 53.888966 383332.65625 59.616127 2115369.75 63.859627 312287.5 64.70005 266241.78125 70.764145 986842.1875 79.038261 319897.125 96.867569 1098428.0 105.620537 365573.21875 110.970512 297248.375 112.182091 280316.1875 196.998505 386790.4375 206.967804 321592.5625 268.037567 35942336.0 268.067749 591810.375 282.977264 686487.6875 282.996185 2120930.5 283.009399 1895887.25 283.060974 308835360.0 283.112946 1736811.0 283.126129 2447858.5 288.190552 356419.875 302.092468 413002.25 END IONS BEGIN IONS PEPMASS=567.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BIOCHANIN_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=BIOCHANIN A 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O INCHI="InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427792 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427792 SCANS=513 60.460079 275366.5625 74.00325 97622.742188 82.070335 102473.375 82.963196 95334.492188 88.923454 108598.125 96.591606 101361.054688 96.863518 127104.148438 96.869194 80056.625 111.51709 86549.882812 137.784622 96641.101562 157.518555 100307.5 241.504715 104859.257812 245.105606 100401.507812 252.90419 96611.179688 268.037598 429192.0 271.151855 99385.65625 272.682129 88224.8125 283.061035 20823452.0 334.406708 93373.742188 464.484161 113624.84375 489.976105 99527.65625 END IONS BEGIN IONS PEPMASS=455.353 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BOSWELLIC_ACID_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="BOSWELLIC ACID, a" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C INCHI="InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427793 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427793 SCANS=482 50.591896 42151.621094 50.593235 192432.65625 50.595852 1330550.75 54.754227 20352.636719 55.291565 19130.041016 59.703297 114287.617188 88.19371 19658.345703 96.862427 35800.421875 96.867767 39848.277344 99.769287 20174.234375 104.36161 18500.613281 113.837494 39562.949219 116.837448 20225.958984 125.881912 20025.373047 188.027832 23061.083984 198.679611 25618.898438 375.312195 28571.457031 394.502228 20266.365234 412.255554 25114.853516 455.22113 165705.46875 455.247253 138812.71875 455.353119 23298596.0 455.454895 94585.46875 455.487244 168315.09375 END IONS BEGIN IONS PEPMASS=911.713 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BOSWELLIC_ACID_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="BOSWELLIC ACID, a" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C INCHI="InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427794 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427794 SCANS=504 65.308105 4836.104004 71.020683 4091.924316 78.917076 5369.34668 78.984093 12674.174805 90.556717 4719.806641 94.979065 19720.111328 96.863594 6303.639648 113.83654 7922.282227 132.480194 4804.260742 139.91243 4516.362793 453.33786 17779.9375 454.341339 25998.15625 455.220917 32038.154297 455.35321 5075884.0 455.456207 26926.417969 455.486206 33469.988281 456.35611 100769.351562 457.35907 15230.422852 END IONS BEGIN IONS PEPMASS=455.353 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BOSWELLIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="BOSWELLIC ACID, B" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427795 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427795 SCANS=728 50.504662 16446.664062 50.591919 44555.113281 50.593281 200996.609375 50.595886 1255534.25 51.256859 20604.833984 60.693756 44998.085938 61.31847 18292.603516 61.971592 19770.730469 62.29467 17634.15625 63.067593 21620.759766 71.809273 18555.892578 85.276924 20365.574219 96.863846 20073.974609 105.925133 20953.910156 113.837555 30729.349609 178.978073 21398.056641 281.461761 19788.488281 455.064941 32316.667969 455.221619 143293.359375 455.35318 22116190.0 455.455872 96853.359375 455.486877 171013.03125 END IONS BEGIN IONS PEPMASS=911.713 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/BOSWELLIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="BOSWELLIC ACID, B" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427796 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427796 SCANS=648 73.358604 5467.72168 80.209572 5758.508301 90.591812 6419.703613 94.978874 7305.630859 96.86512 6713.575684 111.571426 5557.79834 113.837196 9396.494141 114.075203 7376.17334 114.373558 6198.556641 206.662445 6003.419434 455.221436 50080.246094 455.353058 7723525.5 455.455688 35873.828125 455.486511 53651.5625 455.524506 20564.050781 456.355194 71816.5 856.629822 7408.584961 945.246033 8524.875977 END IONS BEGIN IONS PEPMASS=347.104 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CAMPTOTHECIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAMPTOTHECIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O INCHI="InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427797 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427797 SCANS=482 50.817902 40721.109375 55.294094 53074.933594 60.682549 57837.007812 60.685265 85825.445312 75.625084 43103.460938 75.777458 140488.609375 75.781197 46795.613281 76.872147 43818.242188 92.183212 41818.730469 92.833672 45273.605469 96.866264 61520.835938 101.823509 48754.554688 102.24855 48405.40625 123.043602 141655.140625 154.967346 45242.605469 163.815247 50528.054688 167.060593 111500.226562 176.891907 49942.238281 230.083694 60949.742188 246.079422 142150.453125 247.087738 186351.453125 259.12381 323336.84375 274.074371 49507.492188 288.090088 225761.96875 301.218262 71215.960938 303.041565 267802.09375 303.113831 42418732.0 303.186829 257522.109375 303.204865 67964.929688 347.104431 60675.9375 354.032196 49737.773438 END IONS BEGIN IONS PEPMASS=313.217 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CANNABIDIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CANNABIDIOL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O INCHI="InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427798 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427798 SCANS=506 54.530922 33331.804688 74.988953 86124.492188 75.814537 38112.828125 78.303322 109180.671875 91.020439 838068.5 96.863144 128973.109375 96.869843 69855.429688 135.116425 65515.097656 137.09584 109417.09375 175.111588 84571.984375 179.106567 4346134.5 183.287094 42147.804688 191.10611 55223.144531 204.114929 56045.03125 204.757843 38058.089844 205.122726 46881.160156 223.027512 88056.578125 229.122101 90339.15625 245.154312 2541626.5 245.180649 52627.589844 246.380737 41765.675781 269.154785 139663.0 297.046814 70357.757812 311.20163 4525694.0 313.144562 76572.359375 313.158142 178477.484375 313.217194 24507768.0 313.292908 188359.9375 313.38147 40026.40625 END IONS BEGIN IONS PEPMASS=627.442 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CANNABIDIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CANNABIDIOL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O INCHI="InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427799 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427799 SCANS=495 59.297768 29015.648438 60.691837 60481.527344 78.303459 57493.699219 79.578445 24367.710938 96.864845 31086.628906 117.069839 31195.125 119.99601 26059.224609 124.18631 34789.449219 179.106369 416472.4375 244.125504 32355.160156 245.153976 139337.78125 311.201538 534959.6875 313.217163 14428211.0 313.291687 103321.765625 365.580841 24344.564453 456.336517 27876.072266 END IONS BEGIN IONS PEPMASS=331.191 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CARNOSIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CARNOSIC ACID M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O INCHI="InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427800 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427800 SCANS=494 63.132561 307545.28125 76.43676 312228.21875 82.796944 527570.8125 82.835899 327692.375 96.866318 1551516.5 159.747437 318932.59375 218.668518 410322.71875 244.145935 747403.1875 287.135742 1008211.0625 287.201447 131513240.0 287.268188 1041440.375 331.191284 206077488.0 331.25647 1080767.375 331.273438 1564406.0 END IONS BEGIN IONS PEPMASS=663.39 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CARNOSIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CARNOSIC ACID 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O INCHI="InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427801 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427801 SCANS=501 54.061111 141362.921875 54.926785 119558.546875 61.822254 120842.601562 71.751923 144961.984375 82.796791 199072.890625 96.359657 112858.078125 96.506294 126676.023438 96.862823 250610.25 96.869156 271295.5625 102.890373 127604.554688 247.101517 125938.226562 274.085083 153347.6875 287.168732 303312.78125 287.201111 6223334.5 310.969421 152520.0 331.109375 422581.53125 331.191345 56235584.0 331.273102 430460.4375 332.194641 647848.3125 333.197144 355213.96875 424.106476 138134.8125 END IONS BEGIN IONS PEPMASS=685.372 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CARNOSIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CARNOSIC ACID 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O INCHI="InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427802 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427802 SCANS=592 57.935284 34523.828125 73.557793 44748.679688 76.154564 277518.65625 82.796661 65332.804688 96.863342 138894.96875 96.870117 77920.296875 129.245377 36721.667969 136.495209 37888.9375 171.36113 41070.816406 172.703674 35049.539062 179.623978 37884.433594 224.990173 38715.003906 253.014908 38917.535156 287.201172 2792053.5 331.109558 150517.109375 331.191406 20916466.0 331.297424 60875.28125 353.172668 84424.453125 491.726135 43689.160156 594.126282 94005.789062 595.121887 587207.0625 685.371643 5206724.0 END IONS BEGIN IONS PEPMASS=373.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CASTICIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CASTICIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O INCHI="InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427803 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427803 SCANS=764 50.47298 70482.609375 69.419724 85020.992188 79.961769 78117.054688 87.60685 81050.335938 89.5168 95881.296875 96.864899 386712.90625 102.107773 74987.484375 112.731644 73473.976562 127.957649 73520.507812 182.634827 89427.960938 186.945877 90083.117188 192.095718 89003.085938 285.002075 89908.429688 307.414032 82992.242188 311.351196 75541.273438 315.051819 116353.109375 329.066467 1220950.5 342.960754 147454.046875 343.045654 24937522.0 343.129944 111848.476562 357.061737 632448.1875 358.069244 42675140.0 358.162079 307651.28125 373.092651 18858920.0 374.106201 106618.78125 END IONS BEGIN IONS PEPMASS=747.193 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CASTICIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CASTICIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O INCHI="InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427804 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427804 SCANS=483 57.052425 94742.601562 59.869915 317739.75 61.985996 343734.15625 79.697975 78023.109375 96.866524 209893.21875 113.393326 92184.65625 119.131729 81787.210938 126.635025 78834.859375 154.498428 86467.109375 174.417175 96773.507812 178.388199 85382.640625 191.757904 76462.359375 212.986038 75071.929688 329.065826 115077.882812 343.045227 2409411.25 357.062103 116207.390625 358.069122 14999049.0 373.092499 34158640.0 373.18927 210698.84375 374.094391 137569.96875 518.308716 90967.273438 581.718079 93992.867188 586.348267 105138.539062 657.089111 185109.3125 658.941101 101836.835938 694.574219 90930.460938 705.854187 81288.453125 END IONS BEGIN IONS PEPMASS=449.27 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CELASTROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CELASTROL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O INCHI="InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427805 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427805 SCANS=806 74.177605 36900.160156 75.514946 37614.753906 94.001373 42011.871094 96.864334 239101.890625 99.129707 42641.21875 104.966797 41214.371094 105.116844 41674.253906 112.316391 83599.476562 129.960358 38792.855469 150.666199 48022.328125 154.78096 39391.007812 157.773026 46484.484375 200.083313 336552.21875 225.090439 47432.652344 232.072891 43242.417969 252.115051 58723.214844 253.122772 1032541.0625 254.1306 132349.3125 265.123474 70980.625 279.134674 40548.433594 347.200928 484680.09375 361.170563 67519.539062 361.183624 39777.007812 361.217072 2119360.5 361.262939 45021.773438 362.225128 265920.4375 375.231293 780083.6875 389.24704 211614.34375 390.256348 4736312.0 405.279846 4671556.0 405.335297 105259.15625 419.219147 59163.867188 422.245026 173874.609375 434.246521 77227.03125 449.141113 236939.921875 449.269653 35451856.0 449.373291 166184.890625 449.399567 259999.796875 467.277618 66100.59375 END IONS BEGIN IONS PEPMASS=899.547 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CELASTROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CELASTROL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O INCHI="InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427806 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427806 SCANS=482 96.862656 138162.875 96.868332 173693.125 112.316582 89378.023438 168.339523 78269.414062 184.596176 78148.320312 197.017746 82475.867188 222.146317 63609.164062 227.175171 84554.28125 253.123413 312565.75 347.196991 102418.546875 349.024811 65323.632812 361.216003 633263.4375 375.231964 321067.0625 389.245941 179121.9375 390.2565 1140083.375 405.279144 988742.125 434.243744 100022.476562 449.139557 461455.8125 449.166351 412842.6875 449.269745 67315864.0 449.37323 336914.46875 449.399597 465898.9375 450.274078 835807.625 536.444031 79995.210938 560.527893 103714.882812 629.294434 87096.359375 789.272827 84934.484375 826.113098 84200.851562 END IONS BEGIN IONS PEPMASS=647.307 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CHAMISSONOLIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CHAMISSONOLIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)O)C(=C)C(=O)O2 INCHI="InChI=1S/C17H24O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7,10-15,19-20H,2,5-6H2,1,3-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427807 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427807 SCANS=498 53.147072 20380.210938 54.970848 18340.291016 55.372864 23844.318359 57.032871 29784.310547 59.012268 1132295.375 61.278877 23505.384766 66.240936 19764.939453 72.084862 16762.748047 79.719673 20009.662109 96.477936 17579.099609 98.373108 20139.128906 120.873535 19461.138672 159.079971 63049.230469 183.116699 121993.546875 201.127563 4002796.0 203.070633 36538.320312 217.122772 39320.167969 219.101425 22189.6875 219.138123 399936.71875 243.138641 84494.898438 245.065994 56387.414062 245.11792 7275505.5 245.170441 57934.546875 263.128632 470638.21875 281.138123 27470.970703 305.14151 22638.839844 323.148895 134127.765625 470.147675 17887.103516 521.075195 30174.851562 END IONS BEGIN IONS PEPMASS=177.056 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CONIFERALDEHYDE_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CONIFERALDEHYDE2 M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)C=CC=O)O INCHI="InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427808 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427808 SCANS=644 61.532509 304306.5 79.889069 253178.34375 98.020576 219687.75 99.451271 232466.828125 105.886543 223721.75 162.002563 1235224.375 162.030945 185509584.0 163.034531 2924164.0 177.05455 77951408.0 178.058334 1346372.0 END IONS BEGIN IONS PEPMASS=633.073 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CORILAGIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CORILAGIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O INCHI="InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427809 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427809 SCANS=500 51.45113 771204.5 65.024155 132190.828125 70.343338 2803261.75 96.864883 1275422.875 141.419327 150241.953125 141.431503 133482.453125 156.439575 135137.078125 169.013077 587433.125 234.148315 126101.484375 247.025482 246953.84375 249.039368 878406.1875 250.132233 166879.515625 273.003784 2049603.625 274.011597 425923.78125 274.492859 135114.546875 274.990112 299454.15625 275.019653 5315057.5 287.018677 276932.71875 291.014709 466955.78125 300.998749 31452858.0 307.857361 174440.6875 329.029144 473647.15625 331.067474 308483.625 347.04303 182175.9375 391.067932 169847.375 401.051422 224782.5 419.061768 1928492.875 437.072174 1096487.5 463.051971 12484538.0 465.067566 257703.359375 481.062683 406791.0625 529.27301 149669.28125 553.142456 152961.1875 633.073547 48054936.0 END IONS BEGIN IONS PEPMASS=1267.15 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CORILAGIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CORILAGIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O INCHI="InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427810 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427810 SCANS=495 96.865463 118850.859375 111.131554 21714.068359 135.893616 22476.945312 158.268036 184787.796875 169.012711 90671.007812 189.401245 23964.322266 249.039917 110614.148438 273.004059 363472.59375 274.011322 96955.101562 274.972595 26602.78125 275.019257 833843.625 287.020966 32227.890625 291.013763 80262.78125 300.998596 6514598.5 302.002686 83923.773438 303.050507 33518.074219 309.679413 25368.304688 329.030182 87755.203125 331.006134 26151.277344 331.06781 58815.933594 346.94696 23589.882812 347.040741 48721.082031 391.066284 43456.5625 401.052124 63396.867188 419.061768 559352.8125 437.072784 443471.0625 438.084686 31127.236328 445.044556 36116.289062 448.210968 25294.3125 463.051727 3911048.5 464.05368 104075.890625 465.065918 39979.253906 481.064697 140569.859375 589.084961 137128.296875 613.045227 83259.21875 614.052856 63255.933594 615.061279 97005.71875 632.060059 44410.09375 632.564697 35308.011719 632.604614 50688.074219 632.857544 458489.78125 632.903625 488011.78125 633.072998 74643016.0 633.294373 510429.40625 633.535461 38423.40625 634.076477 2986947.75 635.081604 62929.121094 958.369019 27940.644531 END IONS BEGIN IONS PEPMASS=1157.61 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CUCURBITACIN_E_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CUCURBITACIN E 2M+FA-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(OC(C)(/C=C/C(C(C1C(O)CC2(C)C1(C)CC(C3(C)C2CC=C4C3C=C(O)C(C4(C)C)=O)=O)(O)C)=O)C)=O INCHI="InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427811 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427811 SCANS=465 84.641785 21982.587891 96.862061 54193.0 96.868439 56846.011719 129.991501 26809.537109 153.568604 24185.765625 163.075104 273758.3125 172.843246 24454.617188 203.107285 43848.347656 299.128906 92523.703125 330.360382 27880.220703 337.182434 81106.96875 341.175354 72022.03125 355.192291 29012.017578 365.177277 31230.126953 383.183441 138951.96875 407.18515 35930.609375 408.191101 47575.015625 409.201508 397664.3125 426.204437 258870.6875 435.256042 46931.398438 453.26355 88983.695312 477.264008 570307.125 479.280334 77942.65625 495.275116 3148444.25 496.278717 118621.976562 497.289948 45861.476562 537.285767 179191.578125 555.292969 115913.875 601.301941 297357.40625 602.304565 32581.107422 772.465149 27964.863281 825.253784 27403.662109 995.078491 136652.0625 996.074829 101538.726562 1115.115967 29139.021484 1180.462769 30312.261719 END IONS BEGIN IONS PEPMASS=669.289 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CUCURBITACIN_E_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CUCURBITACIN E M+TFA-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(OC(C)(/C=C/C(C(C1C(O)CC2(C)C1(C)CC(C3(C)C2CC=C4C3C=C(O)C(C4(C)C)=O)=O)(O)C)=O)C)=O INCHI="InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427812 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427812 SCANS=414 61.291985 2728.011475 61.294888 3179.84082 64.550804 2941.95874 78.420647 2890.999023 81.853333 3206.913086 89.041054 18107.185547 106.029617 3674.185059 112.9841 405177.25 112.990585 6759.826172 133.758926 3184.5625 154.073013 2902.979004 193.158371 3043.672852 275.3349 3086.861816 277.702393 3202.410889 336.958923 4106.59375 505.052765 10579.487305 506.051117 9657.84668 507.05011 31538.78125 579.073975 5543.481934 643.888245 3440.120117 669.240356 5143.086914 END IONS BEGIN IONS PEPMASS=601.302 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/CUCURBITACIN_E_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CUCURBITACIN E M+FA-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(OC(C)(/C=C/C(C(C1C(O)CC2(C)C1(C)CC(C3(C)C2CC=C4C3C=C(O)C(C4(C)C)=O)=O)(O)C)=O)C)=O INCHI="InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427813 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427813 SCANS=452 51.629269 71482.203125 55.031956 389351.65625 57.919113 79833.734375 59.012283 5976540.0 59.014893 86781.71875 59.016647 114466.375 60.292847 73545.15625 66.921997 78007.914062 74.258163 68318.484375 85.064552 81875.875 96.861305 146023.5 96.868027 502993.125 102.469765 69785.484375 109.556641 70152.726562 111.080017 120527.046875 121.065208 109072.78125 137.059341 254493.0 163.075333 1400514.0 179.106552 100650.8125 203.106873 204129.40625 222.022354 87548.242188 245.117615 216635.40625 299.129181 660023.125 299.161804 147518.515625 337.178802 380566.5 341.176514 199000.234375 355.191925 132898.796875 365.174744 134381.546875 383.186646 395574.59375 383.228394 96479.625 393.172882 189313.40625 407.186981 144641.890625 408.193787 319049.125 409.201935 1949649.125 421.978333 80977.53125 426.204956 1460574.375 435.252594 300388.90625 453.265167 164406.53125 462.242249 137461.671875 477.264923 1434329.25 479.281525 258903.453125 495.27533 6839798.0 537.286621 402173.71875 555.296875 234193.0 END IONS BEGIN IONS PEPMASS=253.051 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DAIDZEIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DAIDZEIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427814 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427814 SCANS=674 59.696339 684378.1875 59.699627 1398045.75 62.728973 364601.96875 63.261665 1276549.125 67.643257 363064.3125 69.283073 323446.75 72.899132 328709.3125 96.866402 986033.6875 118.315674 298199.1875 178.093231 305316.40625 203.006119 368918.75 252.979935 882630.625 252.994995 2324552.25 253.006393 1896777.25 253.050186 355487328.0 253.094193 1858213.5 253.104965 2752792.5 253.120819 846049.375 END IONS BEGIN IONS PEPMASS=507.109 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DAIDZEIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DAIDZEIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427815 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427815 SCANS=513 59.710129 124823.851562 60.68095 126578.804688 60.683582 190392.359375 89.04071 148630.703125 91.540565 142983.3125 96.863007 149586.140625 96.868401 174126.453125 100.685661 124838.476562 118.641739 140224.984375 122.467834 127217.296875 181.845779 136815.65625 253.050385 17358480.0 312.44104 130703.90625 371.065125 744892.6875 461.118774 195411.984375 507.048859 230369.65625 523.42511 138443.859375 END IONS BEGIN IONS PEPMASS=415.103 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DAIDZIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DAIDZIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427816 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427816 SCANS=468 61.325985 8961.667969 63.010178 10143.397461 63.262039 7943.86084 67.296181 5401.856934 79.617653 5510.337402 86.202629 5184.15918 91.016647 11249.580078 101.921997 5453.922852 103.511772 8075.311523 103.775673 13630.09375 119.361038 6144.211426 132.019928 5974.569336 135.007278 7264.949707 142.214035 6153.068359 223.03717 8006.311035 237.05394 11391.49707 251.036011 18969.054688 251.910812 6531.963379 251.988113 37924.523438 251.998383 27991.960938 252.042313 5002895.5 252.085693 32118.228516 252.096497 32159.984375 252.995697 23140.677734 253.050156 2828505.25 253.092026 12034.780273 253.105164 20581.142578 265.052124 13801.083984 267.065735 23243.722656 295.061005 199435.78125 307.061707 9328.65918 325.072205 54438.933594 337.073853 6517.430664 355.082489 12168.990234 376.762054 5410.091309 378.32077 5795.007324 414.992706 40000.152344 415.011047 56159.910156 415.103271 6346585.0 415.195007 34725.96875 415.218628 43987.21875 415.25174 16881.158203 415.35144 8602.428711 END IONS BEGIN IONS PEPMASS=809.433 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DIGITOXIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DIGITOXIN M+FA-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O INCHI="InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427817 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427817 SCANS=476 123.040833 276574.375 146.571014 59768.523438 178.563126 59659.058594 186.778595 56761.78125 213.725052 56065.960938 503.301361 810318.9375 509.313202 82474.101562 615.350586 171798.5625 633.364441 5078413.0 633.450806 60635.855469 633.475586 74970.078125 634.368835 235042.53125 733.413818 84741.757812 745.415222 528322.0625 763.427002 16374572.0 764.43158 946174.75 765.40509 99430.390625 777.408203 128014.765625 809.432312 7589450.5 810.433777 756525.0625 END IONS BEGIN IONS PEPMASS=787.376 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DULCOSIDE_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DULCOSIDE A M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O INCHI="InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427818 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427818 SCANS=448 57.757416 6004.947266 59.094814 5715.819824 60.692348 11879.539062 69.475845 14535.328125 69.478134 114097.117188 69.482361 524530.5625 73.733498 6020.483887 96.866241 12815.974609 97.824104 5916.956055 111.380875 5534.183105 140.172562 6078.797852 156.330902 10773.52832 216.284027 6381.616211 351.78537 5816.112793 460.528595 6457.381836 479.265747 10430.03125 625.051147 19640.435547 625.108704 67379.53125 625.152466 48953.992188 625.322937 9451983.0 625.488892 53401.824219 625.536194 54316.515625 625.599243 20797.355469 625.658752 13407.547852 626.329346 24487.767578 END IONS BEGIN IONS PEPMASS=1575.76 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/DULCOSIDE_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DULCOSIDE A 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O INCHI="InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427819 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427819 SCANS=468 119.279449 11763.148438 156.329666 250512.046875 197.32225 11605.787109 380.703674 17607.5 479.266205 100353.640625 480.266479 27304.839844 624.809875 64529.816406 624.98645 102701.789062 625.046387 218737.6875 625.109497 588412.9375 625.152649 497566.875 625.322754 85597368.0 625.488892 459892.53125 625.536804 563735.5 625.598267 189535.671875 625.657898 102437.414062 625.717651 54731.359375 625.777222 61342.355469 625.890564 26455.646484 626.325989 3358424.75 627.33844 25596.833984 667.330688 60593.785156 1221.373901 21258.378906 END IONS BEGIN IONS PEPMASS=785.251 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ECHINACOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ECHINACOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O INCHI="InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427820 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427820 SCANS=452 125.022362 261890.59375 130.468491 222715.875 133.027756 1122238.875 161.023117 38259640.0 162.026382 218327.640625 174.753571 201576.84375 179.033936 1558764.0 179.055099 352671.375 196.315613 237462.25 222.764206 240025.703125 461.168182 391444.625 477.161499 515991.59375 550.005005 247483.828125 605.20752 735658.125 623.219299 66327196.0 624.223877 1229650.0 639.187378 303123.53125 667.238281 276325.28125 784.946777 1733898.5 785.25116 276521152.0 785.484497 1478394.5 785.552185 1697098.625 786.253113 8186032.0 1299.526855 291382.53125 END IONS BEGIN IONS PEPMASS=300.999 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ELLAGIC_ACID_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ELLAGIC ACID2 M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI="InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427821 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427821 SCANS=572 53.815273 184099.0625 60.74329 161941.359375 63.407387 195010.421875 75.248718 517234.03125 96.866783 754749.0625 119.706375 196974.921875 132.688522 164552.046875 177.14386 184518.0 283.998749 272614.53125 299.991516 242010.734375 300.92749 1017459.875 300.998718 190155360.0 301.054138 848770.625 301.070099 1246310.5 END IONS BEGIN IONS PEPMASS=603.005 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ELLAGIC_ACID_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ELLAGIC ACID2 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI="InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427822 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427822 SCANS=519 60.366718 201965.078125 75.248688 90437.28125 75.358261 60740.675781 78.356194 65013.265625 80.216682 64830.910156 96.862915 97726.53125 96.868195 103286.367188 116.422943 70635.09375 130.215973 66917.414062 133.544144 80863.90625 151.830643 67040.335938 282.642273 86427.085938 300.92865 210355.828125 300.998688 33525294.0 510.138733 85162.5625 555.118408 81168.171875 END IONS BEGIN IONS PEPMASS=624.987 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ELLAGIC_ACID_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ELLAGIC ACID2 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O INCHI="InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427823 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427823 SCANS=696 56.458168 5472.533691 75.248512 14553.248047 75.252518 10943.421875 111.237137 6407.374512 118.548271 5243.068359 151.694138 5306.626465 300.926971 35663.335938 300.998718 4970325.5 301.07077 32370.904297 322.979553 40046.914062 347.753601 5454.473633 364.549011 5406.49707 511.223541 5869.63916 624.966553 6668.606934 END IONS BEGIN IONS PEPMASS=293.176 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EMBELIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=EMBELIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O INCHI="InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427824 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427824 SCANS=572 71.29628 744335.25 73.293053 2183159.75 73.71981 742370.3125 96.866142 3340934.5 105.363907 802095.125 134.014923 791774.4375 186.611725 739564.1875 202.168167 786368.25 265.181641 944764.0625 293.106873 4800178.5 293.175751 751480448.0 293.244141 4090902.0 END IONS BEGIN IONS PEPMASS=609.341 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EMBELIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=EMBELIN 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O INCHI="InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427825 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427825 SCANS=603 56.514565 82653.828125 60.206146 134047.90625 60.208771 106114.007812 72.29393 84944.0625 73.29287 231271.625 73.296593 78016.375 89.478828 74389.53125 96.865623 185168.1875 196.587296 78210.8125 293.109283 270715.84375 293.122345 466689.375 293.175781 67873728.0 293.245178 495598.90625 474.944946 92549.945312 573.428467 107383.226562 609.340271 1332774.375 END IONS BEGIN IONS PEPMASS=269.046 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EMODIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=EMODIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O INCHI="InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427826 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427826 SCANS=620 59.638363 2241114.75 62.350674 405402.6875 64.414337 357259.3125 67.260468 1544919.5 88.24482 358895.40625 96.866814 1544412.5 127.112274 362984.03125 174.938065 494166.09375 188.379272 416946.40625 254.021927 480564.0 262.472961 443853.875 268.899323 528255.0 268.984406 3059502.5 268.998657 2621885.5 269.045319 484005184.0 269.093201 3019716.5 269.105103 3628057.0 269.177521 620661.4375 END IONS BEGIN IONS PEPMASS=539.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EMODIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=EMODIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O INCHI="InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427827 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427827 SCANS=633 51.484779 56640.628906 54.365601 62771.136719 60.672203 68850.226562 60.674896 68949.9375 61.066517 50299.964844 75.61058 57799.921875 76.225571 52364.792969 77.932556 55223.941406 95.943932 56638.441406 96.864822 74215.8125 165.019547 55825.949219 167.571075 57965.257812 269.014313 60084.734375 269.020447 43300.035156 269.045349 4008074.0 269.088654 76293.375 461.311371 63134.542969 474.471466 54727.757812 478.060333 51694.921875 540.576416 56926.492188 END IONS BEGIN IONS PEPMASS=441.083 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPICATECHIN_GALLATE_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPICATECHIN GALLATE, (-)" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427828 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427828 SCANS=488 50.739342 133897.609375 54.275459 203313.578125 54.27795 143224.9375 64.435928 158031.140625 66.135574 135778.125 74.670662 134175.34375 96.862595 591302.4375 96.869377 325195.46875 109.027687 397152.0625 110.749336 201817.859375 123.007507 198923.796875 124.015198 602415.6875 125.022926 5530008.5 125.029846 126082.195312 137.023026 2586921.75 145.028259 701843.1875 151.038818 488637.1875 154.625519 139158.203125 159.04393 168813.390625 165.018127 320991.09375 166.997375 1288644.875 167.033508 164992.84375 168.005402 2041028.875 168.982941 452883.53125 169.013 74924080.0 179.03334 542746.6875 185.059708 182322.65625 193.013367 3248607.5 194.106262 156415.125 201.055206 202881.3125 203.070404 359957.6875 205.013062 502576.4375 205.049835 481966.25 227.070282 359240.8125 245.043793 280726.03125 245.081558 2939876.75 253.050858 1031064.9375 259.060059 1280835.0 271.061096 3766135.0 275.054169 188697.4375 287.056854 757704.4375 289.071655 42383220.0 303.051178 1997848.625 315.049988 218566.03125 331.045563 2475214.0 343.001282 186402.203125 397.094299 380811.625 441.082092 2093645.5 END IONS BEGIN IONS PEPMASS=883.173 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPICATECHIN_GALLATE_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPICATECHIN GALLATE, (-)" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427829 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427829 SCANS=495 61.503422 166825.25 65.651695 150397.59375 68.441765 153605.421875 86.26255 144369.296875 96.861862 172428.75 96.867218 378195.625 125.022911 2282180.75 128.777283 197496.703125 137.022858 1928245.125 140.321518 177057.234375 145.028198 150571.125 161.966049 144767.796875 165.017059 143271.15625 166.997253 1343026.75 168.005219 872150.5625 169.013 56938904.0 176.586288 147471.9375 193.013153 1128902.5 210.409561 178164.671875 245.048111 176311.03125 245.081268 259763.578125 253.050598 679850.3125 259.060791 509868.75 271.061005 4760018.0 287.054657 252338.75 289.071655 36074472.0 290.075989 209232.5625 303.051086 1959637.5 331.045929 2845728.0 397.092316 622809.4375 438.753082 156647.09375 441.082733 29860906.0 442.089813 451016.125 509.669464 160493.6875 703.267029 184212.90625 730.635437 161046.4375 871.160767 162944.265625 891.570496 145154.296875 END IONS BEGIN IONS PEPMASS=289.072 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPICATECHIN_neg_neg_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPICATECHIN, (-)-" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI="InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427830 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427830 SCANS=482 72.267296 232394.140625 81.032928 209087.140625 83.758308 133970.78125 96.863129 323624.1875 97.028046 729355.6875 109.020393 175305.1875 109.027992 4239381.5 121.02787 354914.375 123.043655 1382534.75 125.02301 5226865.0 125.030304 88433.710938 125.032379 176435.46875 135.043701 288109.6875 137.01265 204617.640625 137.023026 3553428.75 139.038681 637594.1875 149.023163 796911.0625 151.038773 2439477.0 153.338715 116817.210938 154.688919 127781.140625 159.044296 286947.125 161.023254 248784.59375 161.059753 1116154.75 162.031036 483490.90625 163.039001 166231.0625 164.009964 263351.84375 165.018204 2179590.75 166.026306 241248.9375 167.033813 993654.4375 175.038864 509332.125 179.033813 5636184.5 186.068161 166424.609375 187.038849 965999.9375 188.029892 139438.765625 188.046631 1076636.125 201.091263 232920.65625 202.062576 703332.8125 203.070587 5292014.0 205.034531 109306.09375 205.049698 6616012.0 217.050049 201115.734375 217.086365 454227.875 221.082001 782482.5625 221.177246 126133.234375 227.071152 1007727.375 230.057526 287751.0625 231.029968 707099.375 245.081558 24073636.0 247.060898 944953.875 271.061798 914942.5625 289.004303 487271.1875 289.020477 197449.671875 289.071716 54656340.0 END IONS BEGIN IONS PEPMASS=579.151 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPICATECHIN_neg_neg_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPICATECHIN, (-)-" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI="InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427831 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427831 SCANS=489 52.899757 85889.9375 60.146469 315640.40625 72.267159 214785.5 72.270882 97363.46875 87.081276 79545.78125 96.867195 186499.21875 97.028152 103773.492188 109.027946 759198.5625 123.043785 351836.65625 125.023018 1047902.75 137.022781 1120438.75 151.039444 208885.671875 159.043152 116289.570312 161.059433 218000.328125 162.032547 87008.695312 164.556702 112036.773438 165.018021 495374.71875 167.034241 240077.921875 179.033722 1316859.375 187.039017 173859.203125 188.047501 185888.09375 203.070663 827329.375 205.049789 1311459.125 227.07193 144403.8125 230.829788 104592.0625 231.03038 117932.5 245.081558 7357273.5 247.06044 216312.078125 271.062286 142666.109375 289.071747 42888444.0 END IONS BEGIN IONS PEPMASS=457.078 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPIGALLOCATECHIN_GALLATE_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN GALLATE, (-)" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427832 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427832 SCANS=494 65.322372 122025.195312 96.865112 888253.4375 103.021004 122899.648438 116.106125 132370.59375 124.014565 187985.90625 125.022949 11583342.0 125.032272 305921.40625 137.023071 603991.8125 154.454468 127270.0625 161.023132 4414326.0 165.018158 379027.71875 166.997787 505209.40625 167.033966 381465.28125 168.005737 298106.3125 168.940948 182141.75 168.974518 302757.65625 168.983353 774376.4375 169.013031 119813552.0 169.037018 477020.71875 169.043198 985406.5 169.078186 195098.65625 178.468262 144496.109375 179.033478 880918.875 193.01329 2340888.75 201.054993 138232.015625 205.013962 390865.46875 219.065811 386501.6875 221.043564 170263.21875 229.014465 214013.0625 243.065948 319409.3125 261.076965 366084.75 269.045044 1089296.375 274.062622 123925.5625 275.054077 155917.6875 286.855377 133220.65625 287.056091 1272007.25 291.050079 139963.65625 305.01532 196042.453125 305.066559 12027880.0 319.045715 756132.5625 331.046082 2378605.25 341.402161 139339.515625 457.078613 485228.4375 END IONS BEGIN IONS PEPMASS=915.163 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPIGALLOCATECHIN_GALLATE_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN GALLATE, (-)" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427833 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427833 SCANS=501 67.549576 101555.460938 77.38414 124679.976562 82.012596 127537.34375 96.866348 349971.8125 120.452866 106675.46875 125.013504 133503.484375 125.022949 4566962.5 137.023361 342822.8125 161.023102 1657986.125 166.997284 681572.8125 168.005554 215641.65625 168.966461 136404.3125 168.983124 777765.5 168.988846 536629.3125 169.012985 94685496.0 169.036591 605907.4375 169.04303 606643.1875 169.051544 288984.65625 169.084091 109753.984375 170.016342 407801.90625 179.032791 131399.765625 193.012985 1014642.4375 205.013123 244719.25 217.724579 120365.046875 229.013382 171150.390625 269.045288 1555530.75 287.055878 2434741.75 287.087738 158391.40625 298.566803 108683.140625 305.066528 9682863.0 319.045776 725530.9375 331.045654 3058390.75 457.077759 8321140.0 552.258118 116766.304688 843.050354 121990.820312 915.734436 114521.976562 END IONS BEGIN IONS PEPMASS=305.067 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPIGALLOCATECHIN_NEG_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN, (-)-" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O INCHI="InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427834 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427834 SCANS=458 58.214485 119736.148438 61.049328 132630.90625 69.49836 123556.804688 76.119637 129306.671875 81.032646 125137.601562 94.182838 123907.1875 96.862259 317541.625 96.868858 218596.53125 109.027802 216883.390625 111.043556 529479.0625 118.274506 120704.695312 123.007072 346931.6875 123.043701 179639.765625 125.02298 26930158.0 135.043564 149445.296875 137.023071 7528146.5 139.030365 135613.15625 139.038712 7256195.0 151.038864 181976.984375 159.043869 246705.421875 161.023163 959621.3125 161.059921 188134.390625 163.03862 142543.609375 164.010345 675797.0 165.003769 211228.015625 165.018127 8853767.0 165.032486 279514.1875 167.033829 7756909.0 175.039474 213313.765625 175.075287 245422.09375 177.018341 573643.5 177.054703 1383599.125 178.025803 354367.9375 179.021423 208259.484375 179.03389 14320411.0 180.041519 228014.484375 181.049881 387865.0625 189.055481 147202.015625 191.03421 166772.953125 191.070526 1074832.0 199.075684 239610.046875 201.054977 479653.75 203.034058 1041162.1875 204.042374 1332513.875 215.071045 178464.3125 217.086594 291699.28125 218.058304 443866.15625 219.065567 9282317.0 221.044922 5611591.0 233.081528 548940.0625 237.076477 217065.390625 243.066727 1151601.125 245.045731 212472.6875 247.023636 322065.9375 261.048462 234140.78125 261.076752 5859443.5 263.054962 598695.875 269.047302 135266.765625 287.055542 1003646.125 304.99469 370505.78125 305.06665 40887352.0 END IONS BEGIN IONS PEPMASS=611.141 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EPIGALLOCATECHIN_NEG_NEG_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN, (-)-" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O INCHI="InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427835 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427835 SCANS=501 60.138515 332658.59375 76.265617 144397.1875 76.269691 106270.117188 96.866539 272112.625 125.013367 140561.65625 125.022987 5182737.5 125.030426 95806.476562 125.032379 184360.796875 137.02298 2605969.75 139.038605 1528760.75 154.852112 109100.070312 161.022827 227680.453125 163.849991 110698.085938 165.018021 2770032.25 167.03389 1420985.125 177.055084 277761.0625 179.033829 5287576.5 191.070267 223586.71875 203.03392 136692.859375 204.041626 229197.578125 219.06543 2358050.75 221.044693 1465773.5 233.082352 227873.84375 243.065506 178217.421875 261.076813 2360111.5 263.057709 127266.078125 287.055298 216484.234375 303.530243 111070.53125 304.99469 317238.125 305.066681 50054720.0 447.009064 119946.828125 454.713013 126400.6875 476.152039 134002.828125 629.277649 122147.8125 END IONS BEGIN IONS PEPMASS=302.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/EVODIAMINE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=EVODIAMINE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 INCHI="InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427836 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427836 SCANS=494 60.102028 742118.3125 60.54747 237851.46875 75.531349 677530.4375 75.535172 265466.65625 96.866547 581744.9375 102.952927 295575.9375 113.216164 212592.921875 121.60614 198872.125 142.064011 276184.9375 145.03833 333429.75 161.290131 242466.578125 162.018845 223149.109375 166.616455 215006.734375 169.075745 39657760.0 288.860931 268248.625 302.057373 1453762.375 302.074585 1127720.875 302.129517 219678464.0 302.200745 1454070.0 END IONS BEGIN IONS PEPMASS=409.223 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/FORSKOLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=FORSKOLIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O INCHI="InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427837 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427837 SCANS=482 51.555962 102965.671875 55.254845 102407.984375 57.032921 272079.78125 59.006088 371940.875 59.007477 330028.1875 59.01226 58224320.0 59.01836 328789.4375 59.020123 162562.8125 59.802734 140475.5 59.805527 537935.375 78.354301 105836.15625 95.048889 410915.3125 96.864822 343259.25 97.064392 269121.78125 101.277031 111904.21875 107.048683 189769.75 111.043816 186700.921875 117.761757 113185.65625 123.043549 1501742.125 125.059166 565740.625 129.860229 108472.1875 131.242401 100315.632812 135.080048 144050.671875 137.059998 202841.328125 137.09642 195315.09375 139.039246 446781.375 139.0755 312307.34375 141.054626 125943.179688 151.07518 153555.34375 151.111938 254454.953125 153.090851 707054.8125 163.075958 125801.6875 163.111237 126872.890625 165.091614 182489.59375 167.107071 218971.109375 179.10733 358938.5 180.078018 1066755.625 181.086853 448612.8125 189.092819 158083.34375 189.127853 120908.46875 191.071976 248833.5 191.143982 403631.09375 195.102539 180348.984375 213.112808 304690.125 215.14389 157807.15625 217.123688 145436.296875 219.140213 150723.4375 229.158691 136981.953125 232.110077 792521.5625 233.155869 139156.3125 235.13446 450519.40625 245.155685 378899.75 247.170242 212712.015625 253.144455 141899.484375 257.154358 689231.5625 261.150269 144429.90625 263.165863 151525.828125 269.192535 152842.953125 271.170837 1236766.875 271.197021 123463.453125 273.149384 611541.9375 275.165222 2431088.75 278.404724 131319.453125 281.141388 248523.171875 289.182312 181174.734375 291.160583 992515.8125 293.177765 125711.328125 295.172821 432671.46875 305.21524 163704.828125 313.180664 2959363.5 331.191589 2952300.0 331.231476 120071.609375 349.201965 3597894.25 367.212311 4224101.0 409.223083 1598409.0 END IONS BEGIN IONS PEPMASS=819.454 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/FORSKOLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=FORSKOLIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O INCHI="InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427838 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427838 SCANS=496 59.012253 5346586.0 59.015007 99661.921875 59.016808 107059.34375 59.82502 42382.554688 59.827965 141304.96875 65.185539 30246.378906 80.941444 33033.027344 89.0411 52426.15625 96.861946 34614.558594 96.867424 90602.382812 109.307236 33677.304688 123.043404 96741.789062 125.059509 40192.828125 139.038116 58491.253906 153.090469 79870.929688 180.077911 68033.539062 181.08609 75032.273438 191.069519 31829.072266 235.133331 55820.121094 245.154083 42525.382812 253.144958 50549.3125 257.154816 37445.164062 271.040985 32123.705078 271.170624 125979.164062 273.150482 77027.523438 275.165314 392572.03125 291.160217 160609.6875 293.173492 40882.128906 313.181458 327935.59375 331.191376 556148.75 349.20166 927886.9375 367.212463 316666.46875 371.052612 33779.617188 409.222839 762729.5625 409.274078 58159.84375 442.884216 37911.710938 565.020203 44583.453125 567.014221 100707.09375 619.38031 42571.90625 822.846558 43197.410156 END IONS BEGIN IONS PEPMASS=345.244 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_I_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID I M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427839 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427839 SCANS=548 53.176216 505244.46875 63.617199 435254.9375 65.247505 465297.03125 68.576027 522087.59375 86.309608 946213.1875 95.513138 540705.8125 96.867691 1928963.875 106.040886 531760.6875 106.611595 539078.6875 111.399704 501544.1875 119.048256 730964.1875 187.489868 484599.59375 301.253479 124074208.0 312.232483 576936.125 345.156403 2601924.5 345.172943 2042379.25 345.243317 384125728.0 345.312439 2397276.5 345.330719 3027455.5 END IONS BEGIN IONS PEPMASS=691.494 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_I_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID I 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427840 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427840 SCANS=531 66.628433 204409.40625 86.309937 332069.90625 94.07785 226012.109375 96.862122 467872.46875 96.868515 484808.625 106.040657 375131.375 163.521835 232860.296875 186.513687 247771.546875 301.252991 5886520.0 327.161713 253395.359375 345.156006 1033229.0625 345.173035 577371.875 345.243378 132145688.0 451.605499 262680.34375 540.327026 232957.421875 613.304932 261852.84375 698.238281 263402.375 711.393921 325571.4375 END IONS BEGIN IONS PEPMASS=713.476 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_I_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID I 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427841 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427841 SCANS=568 57.706799 43240.730469 79.272888 51501.964844 79.277443 148100.296875 86.309586 91530.53125 89.040909 71551.828125 96.864891 233858.125 119.04744 71441.023438 222.700485 57205.210938 301.253357 1024092.3125 338.65097 44837.976562 345.156097 246790.515625 345.174286 253684.703125 345.243378 38316644.0 345.313812 179187.65625 345.331299 310540.46875 346.246674 66037.789062 505.052551 115809.265625 546.724731 62938.34375 623.003967 102442.460938 713.056213 532637.1875 713.476746 2468007.25 714.056885 206934.109375 END IONS BEGIN IONS PEPMASS=373.275 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_II_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID II M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427842 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427842 SCANS=566 61.544212 251245.984375 93.317421 538611.1875 96.863945 1055459.375 113.057045 222562.921875 329.284821 55371464.0 336.245941 240762.09375 368.315918 257328.34375 373.148468 577870.1875 373.176422 1673182.375 373.196655 1204529.0 373.274597 221731408.0 373.353394 1220227.875 373.372498 1592028.0 373.401215 470994.40625 385.324066 235127.890625 END IONS BEGIN IONS PEPMASS=747.557 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_II_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID II 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427843 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427843 SCANS=513 60.68008 170535.796875 61.986603 404136.53125 74.354652 90827.328125 93.317368 221571.1875 96.865166 140420.28125 117.244064 94952.515625 165.363678 108288.976562 192.167023 119226.257812 292.996399 107104.882812 329.284515 2654991.75 373.176392 529798.5 373.196106 354123.75 373.274658 75565296.0 373.372406 553444.25 374.277039 422690.3125 END IONS BEGIN IONS PEPMASS=769.539 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIC_ACID_II_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIC ACID II 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427844 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427844 SCANS=526 58.708454 21895.863281 60.681255 53651.820312 85.506828 57241.335938 93.317131 44905.089844 96.869133 22150.019531 124.519989 17110.287109 126.837997 19700.207031 143.986633 24303.578125 149.339264 21788.703125 158.754593 21771.21875 164.757919 18661.507812 329.284241 433151.3125 373.176239 122369.078125 373.197632 77207.117188 373.274658 17167296.0 373.353607 105381.421875 373.372284 127028.835938 395.260834 25444.929688 769.539001 1233999.875 769.684143 46530.925781 END IONS BEGIN IONS PEPMASS=407.135 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE A M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427845 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427845 SCANS=419 60.069008 11971.853516 60.071777 19707.375 61.489094 6220.818359 61.591076 5934.813965 69.032768 8118.519531 71.012337 34043.0 71.04863 46172.046875 72.991478 914319.625 73.023827 7287.821777 73.02787 130173.960938 81.032921 10132.128906 83.048317 10452.337891 91.053513 8524.591797 93.06958 9023.875 96.867195 12920.145508 97.028084 7103.178711 99.043526 56608.660156 107.048706 40845.992188 109.028236 11307.442383 109.06427 17089.857422 111.006805 14389.545898 111.043671 14120.900391 111.079956 20702.380859 113.02301 12013.186523 115.00222 16160.743164 117.06945 110758.984375 121.064476 6932.395996 121.100494 8581.839844 123.043671 51606.675781 125.023041 36761.84375 125.096062 11478.910156 133.064453 20267.761719 135.044052 19264.255859 135.080139 158002.625 137.059448 42670.347656 137.095703 16964.695312 139.111542 92913.296875 145.064621 16028.037109 145.309998 5801.276855 149.095993 13899.5625 153.054565 24939.625 159.824066 5846.123535 161.059387 174302.515625 161.131653 11860.088867 163.038803 10140.526367 163.075226 28594.408203 163.111801 23316.103516 164.083099 51682.148438 165.090515 19167.507812 165.127411 8725.243164 167.106476 166088.640625 171.079742 12955.654297 172.088257 82251.578125 173.132233 7904.952637 175.111725 46370.375 177.018356 15739.267578 177.05423 12351.621094 179.070297 113387.898438 179.141891 35328.789062 183.432602 6126.387207 188.046692 12899.962891 189.054672 11383.420898 189.090775 26654.595703 189.12767 21771.908203 190.098938 95303.28125 191.106857 21489.125 191.143265 96698.242188 193.122314 18969.669922 195.065002 9030.773438 200.082977 39020.589844 200.620468 7065.462402 201.127579 29661.277344 201.164413 8517.817383 203.07074 17290.892578 203.10733 16941.554688 203.143173 27395.005859 203.17923 10649.012695 204.137894 7177.513672 205.049774 73530.734375 205.121994 17315.632812 205.158493 22803.162109 207.138443 15012.149414 211.148605 76410.171875 215.143585 12085.334961 216.114975 21011.232422 217.122772 118571.554688 217.157608 52173.886719 218.073059 7259.21582 218.094177 172008.28125 218.12735 30072.863281 219.101974 104063.117188 219.138702 28367.443359 219.174515 52962.492188 223.060303 23142.132812 223.133148 72191.453125 227.14325 40018.859375 229.159134 1414005.875 231.137985 33082.03125 231.174576 16005.231445 232.146332 54413.910156 233.117691 27645.152344 233.154327 18220.789062 235.133713 122206.828125 235.169495 70709.023438 239.143555 65103.714844 243.138687 9513.124023 244.074081 18954.53125 245.117889 139340.109375 245.154404 164408.28125 246.126465 16597.8125 247.115646 8023.225098 247.130875 15894.581055 247.136368 11865.367188 247.169922 928143.0625 249.1492 17340.800781 255.138718 111234.007812 257.125824 13362.926758 257.154358 618376.9375 259.134003 15216.228516 260.105377 65718.296875 260.13147 7958.552246 260.141388 6128.242676 261.112976 67156.492188 261.1492 24044.595703 262.084717 39011.917969 262.11792 11805.567383 263.128967 20452.869141 263.165131 56444.910156 271.133789 73277.664062 273.149567 914461.25 275.165192 886058.375 277.108246 15700.616211 277.142273 6152.404785 279.124969 13398.911133 283.134277 86306.421875 288.098785 9002.953125 289.111816 14737.707031 289.144196 266225.4375 291.160217 581289.625 291.19455 6435.812988 299.128845 134913.765625 301.144409 651777.0625 305.139832 47287.320312 307.121368 8185.313965 307.154846 155503.640625 317.139191 319404.6875 319.154907 1086415.375 323.148132 12904.511719 327.123871 65826.101562 333.134369 206047.90625 335.149994 949434.4375 345.134155 178252.4375 351.144867 1428323.125 356.340851 7059.521484 361.130066 49770.785156 363.144928 587014.1875 363.192291 16194.733398 379.139496 126974.125 389.124237 29285.005859 407.134735 1352223.5 407.175537 26033.943359 END IONS BEGIN IONS PEPMASS=815.277 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE A 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427846 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427846 SCANS=500 59.773438 168867.421875 59.776249 579005.625 61.562107 144267.65625 68.887756 129023.421875 72.991516 1698807.875 79.896759 117968.484375 80.403648 110571.5625 90.642487 113457.851562 96.862373 186899.96875 96.867882 228769.1875 135.080231 188257.28125 162.361588 115558.375 166.264511 111314.976562 167.107025 303264.0625 167.688812 125884.453125 179.070358 198759.125 187.57814 144824.296875 190.098572 136488.3125 191.142899 204266.75 219.103836 183161.859375 229.158875 1665867.375 235.133759 162238.546875 235.170761 310775.96875 245.117767 299083.875 245.154297 504989.375 247.170212 2148563.25 247.193451 231501.09375 255.137802 138459.171875 257.154388 1446983.375 260.105438 583250.125 261.110657 156413.609375 263.165161 342859.625 271.134491 198654.734375 273.149261 1980966.625 275.165222 1932259.125 289.144348 951697.6875 291.160065 2169529.0 299.130646 197004.609375 301.144379 1620804.75 305.138611 466501.90625 307.155457 1080698.5 317.139587 1004105.8125 319.154938 7366262.5 323.152771 256977.15625 327.123138 176130.703125 333.134674 1809914.25 335.149994 4775148.5 345.133301 792823.6875 351.056366 446445.71875 351.144836 60231220.0 351.235291 474918.6875 352.149445 315522.78125 361.129669 331548.78125 363.144897 4035906.25 379.139801 2922677.0 389.124023 512289.0625 407.134766 16005363.0 407.191711 262295.875 588.732605 143868.140625 752.673889 135624.328125 787.929504 140950.46875 792.416504 144860.484375 END IONS BEGIN IONS PEPMASS=423.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE B M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427847 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427847 SCANS=489 52.131401 142711.90625 59.77779 627138.3125 62.252842 117986.367188 72.991447 4661667.5 73.027893 143916.828125 85.02829 169297.34375 91.783943 217717.84375 96.862671 207703.859375 96.868797 313983.90625 97.028137 268198.0 98.679001 140125.640625 99.043442 148243.21875 106.583015 150997.421875 107.44223 148804.140625 113.022835 8008706.5 125.013596 393588.1875 125.022888 10115360.0 125.029648 265807.46875 129.018143 147996.75 141.017868 2296170.75 143.033829 275895.03125 149.059448 186357.0 179.106903 394391.96875 203.10466 172409.609375 204.115829 139167.125 209.044678 407671.875 225.114288 249257.28125 231.101959 949265.0625 232.109589 612923.875 243.137894 457199.5 249.112915 180759.9375 249.278015 160316.109375 253.109177 259001.625 259.134735 183419.921875 261.149261 2608625.75 269.625214 146040.40625 275.128998 237769.546875 277.144897 215625.265625 287.128998 837807.625 305.138855 1903281.875 305.169983 170129.46875 307.117249 726645.375 321.13208 222038.921875 323.149506 425590.84375 335.113068 176913.65625 349.12912 3664175.0 367.044769 434329.90625 367.139587 63498192.0 379.143494 165405.921875 395.134399 3533743.0 405.115753 196298.25 423.130249 2467312.5 END IONS BEGIN IONS PEPMASS=847.267 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE B 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427848 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427848 SCANS=518 58.862617 199350.71875 59.881756 665523.125 65.881805 167291.1875 71.048607 236296.046875 72.991463 4875098.0 72.995491 162822.8125 74.652161 172181.0625 77.744301 183337.0625 91.783737 296708.75 96.862015 254317.15625 96.86734 434713.09375 113.022499 2462458.5 125.022354 3776524.0 125.031128 276915.71875 141.017792 1634930.25 144.170441 217167.3125 179.106216 227760.125 225.113129 337630.28125 231.102371 469240.59375 261.148804 1054065.25 281.102661 520693.75 287.128601 353777.0625 305.139801 993057.8125 307.118195 415514.09375 321.133789 358016.71875 325.584503 199236.28125 349.1297 2207871.0 367.043427 1053996.125 367.139557 146333760.0 367.213226 637008.8125 367.235962 1010616.25 368.142792 1407401.625 395.134521 13011979.0 423.129608 26764418.0 424.134552 244012.0 464.432251 221688.84375 END IONS BEGIN IONS PEPMASS=439.125 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_C_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE C M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427849 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427849 SCANS=729 59.469368 103680.140625 59.729446 232613.578125 59.732521 225674.609375 67.538933 110496.507812 69.032898 110990.5 72.171494 99917.578125 72.991478 6245276.5 72.995605 266373.71875 73.027802 207278.796875 75.612617 82555.59375 81.435608 91829.953125 83.282295 104300.851562 87.088455 101293.773438 95.163704 109072.28125 96.73204 87497.609375 96.863434 184535.65625 96.868828 178603.46875 97.027855 295558.375 99.043365 116035.398438 101.022888 100409.429688 107.415009 111772.078125 113.02285 3055154.0 125.022896 9994354.0 125.029922 210580.796875 125.032265 284811.96875 129.018021 524722.8125 141.017899 3729765.25 143.033417 409901.15625 157.900543 92083.476562 177.054718 170334.640625 177.09108 227089.46875 191.106262 261655.484375 193.086426 202142.125 195.101974 1123610.0 202.062515 325365.09375 207.103806 93452.585938 209.044312 255675.9375 209.118408 274285.0 215.144516 200368.484375 220.071579 109661.835938 221.113983 106644.789062 230.094437 165772.53125 231.138321 469472.875 241.124069 828809.6875 247.097717 275109.625 247.131836 117057.171875 248.105255 206434.09375 249.148941 282757.65625 257.118378 160879.171875 259.133636 2945534.0 265.108368 116575.046875 273.113129 203292.25 275.129181 414141.625 277.144226 2816971.5 279.123322 158954.421875 281.140503 245279.515625 285.112946 238406.3125 291.120056 107396.703125 292.0961 249877.3125 293.139648 116894.734375 295.154907 217570.875 297.0979 329189.6875 303.123505 2046730.875 321.13385 4292500.5 321.171936 163115.546875 323.113129 125383.75 337.129883 560459.1875 339.144287 415618.96875 347.112732 137016.796875 355.139282 139844.15625 365.123962 4732932.0 365.169739 233373.234375 383.134674 38372024.0 393.338226 114232.65625 395.134064 333375.09375 404.282196 121406.328125 411.129211 1436738.125 439.12323 987584.875 453.113434 112396.914062 END IONS BEGIN IONS PEPMASS=879.256 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_C_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE C 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427850 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427850 SCANS=506 72.991463 9573216.0 72.995605 360543.875 75.006973 155064.859375 81.41526 133991.90625 82.540955 125428.75 85.027855 133824.59375 95.782471 184606.953125 96.864937 347299.9375 97.027847 253820.484375 113.022446 1414529.125 125.01358 327085.8125 125.022598 5058955.0 129.017456 273270.4375 141.01799 4725563.5 143.034058 226983.4375 159.106277 149383.09375 177.090698 335654.34375 195.101532 1110695.375 195.987259 151278.71875 209.044876 212291.171875 241.122711 500561.84375 247.09787 213702.21875 259.134338 1436235.5 275.12735 275546.9375 277.144867 1709736.125 279.12085 204023.890625 297.097351 1028183.875 303.122925 1496914.375 321.134125 7492127.5 323.113281 163589.53125 337.128326 407830.6875 339.144806 526310.875 339.210907 157615.625 355.14093 376551.46875 365.124115 3910185.5 367.138916 223548.40625 377.124786 412326.40625 382.975952 196227.65625 383.031982 889689.4375 383.052887 706858.6875 383.134674 128335000.0 383.215546 586923.875 383.236755 913062.875 384.139404 1226838.5 395.134003 1935294.0 411.129456 7733905.0 421.115387 267755.96875 439.124481 24941604.0 440.12915 227844.046875 440.747559 144345.625 END IONS BEGIN IONS PEPMASS=423.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_J_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE J M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427851 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427851 SCANS=466 59.677929 156787.0 65.369919 29106.707031 67.456161 30444.625 68.105255 29929.691406 68.996544 33645.179688 70.526192 30105.839844 71.012108 128139.804688 72.987709 42627.816406 72.991486 493692.125 73.024078 47093.808594 73.027824 787106.8125 75.752838 33402.652344 81.988976 31819.642578 88.986206 93017.796875 89.479607 33811.234375 96.864929 132841.6875 105.781731 143779.4375 121.027496 41767.839844 121.064285 69928.273438 133.064133 65813.101562 135.0439 39788.820312 147.044159 65602.46875 151.075241 60813.511719 159.043884 65737.539062 165.054321 53805.910156 169.085815 272501.4375 176.046738 116377.8125 177.054413 146232.78125 179.106949 33294.457031 191.032501 31521.191406 195.065811 196689.40625 209.044876 773234.25 216.078659 70010.359375 221.044769 42147.375 227.143402 168979.203125 231.102005 61176.132812 233.117828 695208.125 233.153946 69828.75 237.039307 41488.230469 242.056931 41869.984375 243.138611 68580.109375 245.154312 132126.265625 255.138733 109580.84375 259.134338 51823.039062 260.07135 38099.507812 261.114685 192656.734375 261.148468 184807.609375 263.128448 85711.734375 271.133484 291415.40625 273.149445 161654.15625 273.21698 31147.292969 277.107147 35861.007812 287.129608 131009.703125 289.145172 119207.804688 294.076141 83144.671875 299.128906 128750.007812 305.102783 494015.25 305.139313 285266.53125 315.123474 91734.546875 317.140106 279150.0625 323.149506 64896.664062 333.133881 134316.796875 335.150299 83694.304688 343.11911 47647.691406 349.092712 891530.625 349.130188 281126.65625 351.144867 133723.96875 361.129364 741180.0 367.13916 410750.78125 377.124146 125794.960938 379.139679 876228.75 405.118164 65740.875 422.87381 53220.527344 423.010376 393406.625 423.036835 260740.671875 423.129639 61305520.0 423.249268 356512.21875 423.415192 65416.355469 END IONS BEGIN IONS PEPMASS=847.267 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINKGOLIDE_J_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINKGOLIDE J 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427852 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427852 SCANS=507 59.681568 637789.3125 72.991493 798725.875 73.027924 408456.1875 80.460236 113577.3125 88.986282 285607.6875 96.586685 129087.335938 96.863495 229353.15625 96.868874 247230.421875 103.72065 116126.921875 104.664772 116721.257812 105.781105 217682.84375 169.085251 150131.953125 209.045837 688640.0625 227.144485 147075.0 233.117279 178336.5625 233.154083 166181.328125 246.4758 122552.234375 261.148804 275826.25 271.134369 363434.6875 273.150146 263767.15625 287.128998 313303.625 299.128906 176694.375 305.102631 324958.90625 305.139862 688030.9375 315.124207 158142.484375 317.139343 946355.625 323.149261 209248.9375 333.132965 186143.40625 339.145325 416251.03125 349.093475 140384.828125 349.12915 739846.3125 351.142426 617153.5 361.128723 752226.125 367.139679 9442803.0 377.126007 479887.25 379.139923 1320907.375 395.135681 509969.71875 405.121307 294101.90625 423.129791 100027544.0 423.249268 619026.625 424.132416 972295.3125 585.727722 154763.921875 616.133606 150633.171875 END IONS BEGIN IONS PEPMASS=783.49 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GINSENOSIDE_RG3_R_FORM_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GINSENOSIDE Rg3(R-FORM) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C INCHI="InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427853 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427853 SCANS=435 55.0172 13684.257812 57.032997 9958.291992 59.00946 9583.5 59.012268 185185.3125 60.680866 9304.149414 60.683498 7624.591309 69.050682 31303.050781 71.012222 612523.25 71.015724 8340.197266 73.023781 10621.713867 73.027893 223550.890625 75.007195 7805.875977 79.829742 5631.450195 83.012268 54624.171875 85.027931 196469.96875 87.007187 32673.533203 87.05159 27387.300781 87.057587 105305.789062 89.017448 12401.68457 89.022812 248869.609375 94.979195 15626.490234 95.012276 30092.417969 96.867508 11191.547852 97.027992 35647.363281 99.007179 104599.421875 99.515503 5860.837891 101.022865 760935.0625 101.028152 12668.295898 111.008347 5080.724121 113.022881 554531.8125 115.038406 6829.013184 117.976837 7176.44043 119.03344 139671.28125 125.022942 39282.273438 127.492233 6328.942383 128.366241 5599.25 129.017685 13689.111328 131.033127 32922.261719 143.033554 119313.21875 149.043945 7607.901855 159.028595 133196.34375 161.044266 765424.1875 162.107513 5993.768066 173.333221 5590.991211 179.055298 60105.300781 221.066071 63654.613281 254.505173 5695.09082 375.287659 6652.094238 459.384003 261257.125 478.237213 6170.454102 546.145386 8644.983398 555.409546 11293.393555 621.355225 6388.23291 621.437134 613692.75 622.438232 7118.458496 783.490356 2011657.125 783.789368 14098.768555 784.489807 32715.716797 END IONS BEGIN IONS PEPMASS=438.02 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLUCOCHEIROLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GLUCOCHEIROLIN M- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CS(=O)(CCC/C(SC1C(C(C(C(O1)CO)O)O)O)=N/OS(=O)([O-])=O)=O INCHI="InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7-" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427854 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427854 SCANS=530 64.968597 555557.0625 66.831055 287410.5625 74.985786 565434.625 74.989342 16672530.0 74.992729 427788.125 78.984207 1976518.75 79.955589 4058649.5 81.420883 317716.09375 85.027863 1581567.875 95.945641 832400.5625 95.950645 31457958.0 96.864143 1998068.0 96.945457 1150689.125 96.958481 122726456.0 97.844032 364975.15625 119.033676 999860.5 128.930573 5921010.0 138.969101 1017767.75 139.727234 294181.34375 145.049454 725619.0625 160.855881 335617.8125 164.036758 333761.53125 176.701813 351328.5 195.032104 6931564.0 196.009689 5298609.5 196.026001 592509.5625 227.023041 1088613.25 241.979904 1012496.125 244.960785 2048625.625 259.012604 10262563.0 259.990936 1513164.0 266.35434 329731.40625 274.990051 3983993.25 290.984497 2469688.5 345.794006 392984.15625 358.064545 2389819.0 438.020142 143549616.0 438.143646 1006507.875 END IONS BEGIN IONS PEPMASS=408.043 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLUCOTROPAEOLIN_POTASSIUM_SALT_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GLUCOTROPAEOLIN M- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=O=S(O/N=C(CC1=CC=CC=C1)/SC2C(C(C(C(O2)CO)O)O)O)([O-])=O INCHI="InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427855 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427855 SCANS=512 59.012215 1151186.0 60.685555 1419632.875 64.968689 3496371.5 71.012138 1128883.375 74.98938 60619200.0 79.951057 1479247.875 79.95575 26189448.0 79.959335 536268.0625 80.963531 3175257.25 81.277328 912646.25 85.027969 7584372.0 90.69413 737653.5625 95.945824 1823267.375 95.950691 78028328.0 96.863426 939996.8125 96.958534 356860480.0 96.969154 1169229.125 96.971542 2832874.75 97.028114 950053.1875 101.022758 1793203.75 119.033524 3216366.0 127.922897 2327831.75 128.930542 1938558.5 132.043427 1148748.25 143.395615 782710.5 145.049362 2075136.25 163.060471 1156544.375 166.032013 20348002.0 175.156754 851388.0625 177.602844 871746.3125 195.032135 15732771.0 212.001495 7568613.5 214.98378 6715391.5 227.022125 1947382.875 230.012726 1979127.0 235.818985 771462.3125 259.012634 17910880.0 259.038422 1456985.125 274.990112 10933810.0 328.08548 2914543.25 369.080444 922320.5625 408.042786 257224320.0 END IONS BEGIN IONS PEPMASS=469.332 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLYCYRRHETINIC_ACID_18a_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="GLYCYRRHETINIC ACID, 18a-2" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427856 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427856 SCANS=478 52.145012 54456.242188 52.146458 381588.8125 52.149193 2201585.75 54.325775 25921.794922 60.670864 34824.554688 96.86541 38690.269531 113.741791 26211.261719 117.332481 75110.351562 198.190613 24482.177734 206.393967 31956.568359 211.374146 24488.048828 323.786621 33352.679688 425.345978 36063.585938 468.996246 46035.277344 469.152008 91817.804688 469.194366 267113.5 469.332062 38288296.0 469.439301 188157.5625 469.472046 260106.328125 469.550568 48636.941406 END IONS BEGIN IONS PEPMASS=939.672 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLYCYRRHETINIC_ACID_18a_2_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="GLYCYRRHETINIC ACID, 18a-2" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427857 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427857 SCANS=494 92.137016 70577.226562 95.725853 76892.679688 96.865906 250894.390625 117.332359 180036.40625 117.517052 68140.226562 224.798981 71534.335938 233.520187 75351.414062 246.608154 67159.9375 411.927429 78577.34375 425.34436 135251.484375 469.194427 625439.1875 469.332001 97551528.0 469.438721 332650.375 469.472595 734190.9375 470.335571 1263703.625 688.912903 98906.015625 END IONS BEGIN IONS PEPMASS=821.396 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLYCYRRHIZIC_ACID_AMMONIUM_SALT_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GLYCYRRHIZIC ACID AMMONIUM SALT M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C2CCC3(C)C(C(C=C4C3(C)CCC5(C)C4CC(C)(C(O)=O)CC5)=O)C2(C)CCC1OC6C(OC7C(O)C(O)C(O)C(C(O)=O)O7)C(O)C(O)C(C(O)=O)O6 INCHI="InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427858 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427858 SCANS=482 59.012196 259604.875 60.65057 59120.304688 67.043304 71133.476562 68.657799 64900.515625 71.008759 61757.636719 71.012344 250986.78125 72.991417 232275.421875 73.028038 69695.992188 75.007111 247782.09375 85.027946 200964.09375 89.022644 158967.328125 91.263206 294626.5 91.269699 1002593.375 96.862267 177071.71875 96.868874 173211.3125 99.007652 82989.515625 101.022621 65095.328125 101.634125 62596.894531 103.002243 154436.53125 113.022919 827776.375 115.002647 78489.914062 117.018051 83337.382812 125.429482 70106.203125 131.033478 138933.3125 143.138626 66038.835938 145.38858 62653.898438 157.013138 90060.609375 175.023651 547988.6875 193.034561 1370932.25 193.051331 113873.554688 198.923477 65029.472656 215.535797 63180.328125 235.046738 85593.007812 289.055237 159074.03125 333.048462 139571.1875 351.018738 132207.40625 351.056763 7256476.0 645.374939 89101.375 821.397095 20664462.0 822.402344 329053.0625 END IONS BEGIN IONS PEPMASS=821.396 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/GLYCYRRHIZIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GLYCYRRHIZIC ACID M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427859 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427859 SCANS=482 59.012264 276407.46875 62.503166 79803.898438 65.931915 85792.304688 71.012192 362416.59375 72.991508 324682.4375 73.027702 114072.734375 75.007057 384472.34375 80.48848 77022.09375 84.583649 92019.726562 85.027931 402120.5625 87.006912 102204.164062 89.022888 135785.5 91.263237 416145.0 91.269699 1444363.25 92.975418 85878.875 95.012184 77161.601562 96.862091 165136.34375 96.868813 327609.625 99.007286 148034.40625 100.923286 92359.914062 101.023331 116356.953125 103.002319 115134.3125 108.013527 89684.0625 113.022827 1246997.375 118.396301 84610.765625 131.033295 82619.921875 133.013626 84557.203125 157.014236 76602.453125 160.828384 77552.53125 175.023697 555077.875 193.034286 1731148.375 204.226105 87104.90625 235.044678 109524.445312 289.056793 262996.5 301.469635 87152.171875 322.449127 92930.914062 333.04718 194070.71875 351.019775 172663.515625 351.056885 9125508.0 491.614838 85933.570312 759.396545 146857.375 803.384827 180330.75 820.886475 115916.25 821.397339 29331512.0 822.395569 466193.90625 END IONS BEGIN IONS PEPMASS=493.172 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HARPAGOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HARPAGOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4 INCHI="InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427860 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427860 SCANS=462 59.012306 438837.15625 71.012276 404439.5625 72.142517 10756.224609 73.027779 15157.197266 80.463577 10589.875977 83.048798 16573.775391 85.02816 35737.101562 87.007309 38671.320312 89.018044 14346.874023 89.022835 974005.0625 95.012489 13062.103516 96.867767 12854.717773 99.007202 174503.984375 101.016205 12417.761719 101.022888 321643.34375 101.0298 12351.612305 103.053673 180781.953125 112.014656 10688.289062 113.022957 374165.9375 113.030739 21966.167969 113.563995 14022.293945 119.033546 481593.5 119.048714 37998.027344 121.028252 42020.820312 123.04361 61016.191406 125.023331 22622.636719 131.034027 63930.753906 134.194168 10459.849609 135.043976 23895.607422 137.059677 39787.414062 139.038742 311960.25 143.03392 122657.585938 146.985733 23673.011719 147.00589 22783.728516 147.012589 41516.390625 147.019699 132969.109375 147.024521 130243.984375 147.043839 17829174.0 147.063339 81242.445312 147.068359 115007.226562 147.074982 44234.386719 147.096039 24274.771484 149.044724 25186.927734 154.317993 11145.230469 161.044403 187580.109375 161.059525 93428.335938 165.054489 1537834.375 173.058838 11070.014648 179.032288 11823.050781 179.055298 289854.1875 179.070023 47609.863281 183.065201 518709.15625 189.054718 28302.541016 207.065643 165693.21875 237.07608 16966.441406 249.075638 18347.322266 267.086304 13376.336914 291.449921 11046.507812 345.118195 64983.492188 492.99704 15356.443359 END IONS BEGIN IONS PEPMASS=987.35 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HARPAGOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HARPAGOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C=CC4=CC=CC=C4 INCHI="InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427861 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427861 SCANS=484 70.327499 13078.657227 71.012222 551168.0 83.048874 26054.525391 85.027863 34022.253906 87.00724 68379.210938 89.01828 15392.776367 89.022804 1209902.0 95.01236 47749.878906 99.007111 164123.09375 101.022919 463806.15625 101.028198 12413.635742 103.053574 107043.367188 107.033585 23368.296875 113.015129 31373.123047 113.022926 531843.9375 117.82048 13162.413086 119.024727 26285.152344 119.033516 634183.8125 119.048317 53339.066406 121.028313 23135.363281 123.043785 83294.570312 125.02285 40643.023438 131.033722 91057.359375 135.044205 25301.429688 137.059143 47789.503906 139.038666 331191.03125 143.033768 265990.78125 146.991608 23772.46875 147.012741 44994.402344 147.019501 137163.375 147.024643 139938.25 147.043823 18684566.0 147.063492 79201.210938 147.068207 141969.21875 147.07515 41330.054688 147.102112 20291.298828 148.047501 60008.882812 149.044296 89987.726562 150.498199 13798.061523 161.044357 413061.5625 161.059433 97374.5 165.040009 32120.861328 165.054474 2068091.75 165.083282 17810.210938 179.055084 1172847.0 179.06955 68491.328125 183.065201 947221.1875 183.706757 16010.545898 189.054108 21654.886719 191.069687 24479.509766 201.075134 20215.394531 207.065567 317122.21875 219.06543 22918.529297 220.317322 17333.542969 221.780731 15992.834961 237.076263 48097.476562 249.076126 71994.554688 259.169312 16527.533203 267.087158 47786.410156 316.114716 18838.544922 345.118835 620296.5625 364.161255 14745.219727 595.115234 19374.595703 938.677551 17675.171875 END IONS BEGIN IONS PEPMASS=1219.61 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HEDERACOSIDE_C_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HEDERACOSIDE C M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O INCHI="InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427862 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427862 SCANS=455 85.023186 16873.652344 85.027832 127998.914062 87.007019 53964.816406 87.942375 14888.328125 89.022743 267546.4375 89.041359 10143.680664 91.08773 10788.264648 95.012573 51444.421875 97.021606 14524.303711 97.027924 433254.96875 99.007095 32847.191406 99.043442 39936.347656 101.008911 22712.8125 101.022804 3469480.5 101.028 64873.175781 102.026283 13716.936523 103.031929 19565.833984 103.03849 281041.96875 113.02285 350042.65625 115.038513 221212.75 117.289528 11585.59375 119.024864 10893.116211 119.033432 251187.875 121.048798 16235.113281 125.022926 1229240.125 127.038506 44071.730469 131.033539 141055.59375 132.510544 9778.569336 133.049072 31436.818359 139.038544 45771.601562 141.017838 39721.039062 143.0336 933676.0625 143.04567 10241.451172 145.049133 147027.828125 149.044708 9988.530273 161.016434 21382.277344 161.04425 2573883.0 162.046982 16796.599609 163.059891 1845564.75 164.063278 11412.672852 167.033707 69061.03125 175.060516 25916.660156 179.055038 193132.890625 185.044296 33612.402344 185.620255 9900.701172 187.362167 32695.179688 203.055496 41888.699219 205.051224 25529.099609 205.070892 837706.0 221.043884 18089.771484 221.050415 12343.775391 221.065887 567203.4375 229.071487 49867.527344 231.087433 10600.270508 233.065659 16559.306641 245.06575 75370.015625 247.054825 17509.613281 247.081879 2038476.375 248.08667 13089.135742 263.077393 114451.609375 265.092499 185232.046875 289.089386 17778.240234 305.087708 29915.337891 307.103577 22819.708984 323.098175 1710165.5 324.102997 27042.837891 325.112671 59618.457031 349.112762 133386.375 367.124237 1778443.75 379.123352 14912.853516 391.125305 129412.890625 409.135223 837447.5625 410.140503 13257.850586 451.144653 47468.960938 469.156067 4610926.5 469.291779 27783.867188 470.159027 65451.097656 471.345093 33409.175781 478.943512 12734.898438 585.38147 122733.546875 597.809509 12001.121094 603.294983 15266.75 603.389893 302571.8125 603.483765 19411.777344 645.401001 20927.333984 705.956177 11305.797852 749.162903 82407.289062 749.448181 14676416.0 749.552246 233085.84375 749.66272 112967.046875 749.724365 103049.421875 749.808472 35525.429688 750.125916 14831.381836 750.450806 478797.09375 791.457947 205238.09375 833.463623 26536.925781 877.480469 13155.348633 937.511719 16335.794922 1023.930969 12132.404297 1056.034668 22677.232422 1057.044678 135719.953125 1058.048218 109251.09375 1073.547852 12488.46582 1099.569824 29171.3125 1219.607056 101027.851562 END IONS BEGIN IONS PEPMASS=625.141 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HERBACETIN_3_8_DIGLUCOPYRANOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="HERBACETIN-3,8-DIGLUCOPYRANOSIDE" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O INCHI="InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427863 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427863 SCANS=488 51.343082 258606.359375 51.45512 2261570.0 64.994736 93287.40625 68.182365 96173.382812 69.457802 263970.03125 69.461853 2614816.25 84.488068 113877.734375 96.863434 755747.625 96.870193 236014.140625 112.262321 107619.21875 112.795021 114825.953125 145.823715 119815.421875 193.232239 110594.90625 222.247971 112228.007812 271.02356 132846.125 295.025177 132848.453125 299.019623 1481412.125 299.051514 178365.578125 300.027405 1555511.75 301.034729 487644.625 311.041504 297429.1875 413.922913 127054.585938 445.081757 120671.179688 462.080414 4399636.5 462.954315 259269.421875 463.088409 36116164.0 475.087494 144008.65625 505.117554 260166.015625 625.141174 42612828.0 END IONS BEGIN IONS PEPMASS=1251.29 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HERBACETIN_3_8_DIGLUCOPYRANOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="HERBACETIN-3,8-DIGLUCOPYRANOSIDE" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O INCHI="InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427864 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427864 SCANS=501 175.029739 18990.251953 197.551727 15635.171875 246.497925 20197.572266 253.499832 19658.742188 255.029892 36981.378906 271.023804 94090.90625 299.017578 193733.5 300.027039 180798.28125 301.031799 48143.382812 462.078796 432398.03125 463.088104 7346373.5 464.092377 175293.953125 505.109863 49706.488281 581.764038 24855.097656 624.576965 30750.28125 624.683777 68738.398438 624.863647 196461.609375 624.927002 487389.875 624.973633 445492.125 625.140625 88923208.0 625.308838 438817.53125 625.357056 597529.875 625.416565 204773.828125 625.477966 113756.0 625.660278 73074.078125 626.143799 3402908.0 627.145081 77896.84375 774.024536 35886.136719 775.012634 35490.269531 777.02063 38889.453125 997.072083 63264.363281 998.082336 60572.035156 999.069763 180901.03125 END IONS BEGIN IONS PEPMASS=301.072 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HESPERETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HESPERETIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O INCHI="InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427865 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427865 SCANS=698 51.931423 225664.34375 56.892189 246682.078125 61.701023 237620.5625 64.994339 230366.28125 65.001205 310161.5 75.267029 580985.9375 78.31942 230895.09375 83.012268 720560.5 94.937576 234731.359375 96.862289 621524.9375 96.868896 734809.375 125.022957 8048108.0 134.036057 641815.25 149.059525 1499178.375 151.002365 4622266.5 164.010193 5088350.5 173.059402 934452.625 174.031097 1722528.375 185.023499 264622.3125 188.04689 327035.0 196.001083 479061.78125 199.039185 2805618.5 200.046326 525561.5 201.018112 2258123.25 210.596863 274237.0625 214.062027 333838.53125 215.034149 1082025.0 215.070679 848342.25 216.041977 330591.21875 217.049271 1367986.125 224.04599 522296.0 227.034424 933976.6875 230.05809 557999.375 233.081787 998236.4375 239.070663 897430.75 240.041641 1000270.3125 241.050797 628610.5625 242.058136 10040878.0 257.081573 10018768.0 258.052521 3723231.25 268.038025 606927.75 283.060669 4490931.0 286.048187 27813074.0 301.000549 1248958.75 301.015839 1425752.0 301.071503 229921360.0 301.142853 1646296.75 301.244995 376246.6875 323.158936 274145.8125 END IONS BEGIN IONS PEPMASS=603.151 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HESPERETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HESPERETIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O INCHI="InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427866 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427866 SCANS=519 60.152382 509561.46875 62.533321 161925.390625 75.266762 231936.203125 84.122131 165752.515625 96.864296 339458.1875 102.903809 175002.6875 125.022469 214751.671875 136.226334 170800.03125 151.001373 174938.078125 153.653336 169262.171875 163.739944 171323.921875 170.661926 170668.046875 239.997665 178043.765625 242.055771 268320.28125 257.081909 328594.78125 283.061157 236134.578125 286.018005 166871.90625 286.047302 950590.125 293.699219 208025.734375 301.071442 77007840.0 301.141968 449325.125 335.69278 180091.53125 532.686096 218130.796875 END IONS BEGIN IONS PEPMASS=609.182 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HESPERIDIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HESPERIDIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O INCHI="InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427867 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427867 SCANS=482 57.750481 73466.945312 67.688545 127772.101562 75.266647 241490.234375 75.270576 119531.226562 82.255585 76452.796875 83.012016 85138.8125 93.66909 75244.46875 96.86467 339584.28125 99.270302 78844.4375 100.169716 86032.242188 125.022865 198942.078125 135.043549 119644.09375 153.812088 74526.1875 177.724304 73116.3125 242.056992 133112.78125 257.082245 86968.28125 283.059296 108899.75 286.048218 295899.5 300.999451 530821.375 301.016724 257701.71875 301.071411 70628576.0 301.141602 463165.875 315.08609 157508.96875 325.038544 64220.09375 325.07132 2477445.0 343.082184 927101.1875 355.081329 154304.359375 367.080292 105825.375 471.565979 86976.570312 474.124146 88212.484375 609.182068 2326339.5 614.385559 104789.148438 END IONS BEGIN IONS PEPMASS=1219.37 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HESPERIDIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HESPERIDIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O INCHI="InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427868 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427868 SCANS=472 96.867477 28090.355469 101.022545 26676.662109 125.022369 74817.648438 135.043396 61736.765625 151.001953 64346.628906 164.009872 39261.894531 174.030869 38755.722656 180.112091 33146.117188 199.037735 39853.019531 227.033707 29487.65625 242.057266 75617.382812 257.080536 57405.992188 283.059418 62918.789062 286.046692 212911.96875 299.056763 279911.0625 300.059937 121069.164062 300.915039 67786.75 300.97934 178249.984375 300.999847 452694.96875 301.016144 338720.3125 301.07135 70428016.0 301.128082 434805.59375 301.142731 513046.8125 301.163086 148505.203125 301.18396 96065.46875 302.074738 1225345.375 302.109406 49508.4375 315.087555 44648.597656 325.071472 1665334.25 343.082001 668926.1875 355.083374 70151.007812 367.083008 83523.335938 568.483582 42402.074219 591.168701 52169.113281 608.175964 57185.78125 608.921143 42498.160156 608.980225 78034.148438 609.182434 14250266.0 610.185425 425841.5 624.995728 33244.175781 937.774719 33932.03125 1057.058105 137588.0625 1134.066528 34258.589844 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HOMOORIENTIN_ISOORIENTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HOMOORIENTIN(ISOORIENTIN) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427869 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427869 SCANS=506 50.777664 142272.84375 54.318218 136414.53125 55.645363 119612.4375 61.014137 148124.765625 67.792992 138896.671875 74.151474 140577.609375 77.667824 135917.609375 92.626846 155568.828125 96.865074 974946.6875 109.406281 176304.4375 112.855698 127847.625 133.028137 337666.4375 134.482071 145279.09375 142.590164 140457.609375 194.77417 141098.640625 215.004578 145415.765625 223.938828 140359.140625 285.040771 2153022.5 297.039856 993774.5 298.046783 648909.3125 300.673065 176315.390625 325.034943 495075.5625 326.04184 248541.5 326.9711 358177.9375 327.050873 57881432.0 339.050293 1567416.75 341.066956 321251.21875 357.061432 55474576.0 357.152863 402727.78125 369.061462 2144667.75 371.077728 750997.375 387.071747 1612376.75 393.062439 403026.46875 399.071228 991035.625 411.071869 1537255.0 429.082336 10216907.0 447.093231 27491204.0 END IONS BEGIN IONS PEPMASS=895.194 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HOMOORIENTIN_ISOORIENTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HOMOORIENTIN(ISOORIENTIN) 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427870 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427870 SCANS=501 65.218056 51262.472656 88.505089 43723.371094 92.293259 40044.085938 92.780304 44548.84375 96.865463 64367.894531 133.027893 79164.367188 158.18335 47056.675781 285.039764 159283.640625 297.038757 72067.9375 298.048889 116257.851562 325.037445 89282.84375 327.050934 9093669.0 328.055389 55527.035156 339.052155 143381.0 357.061432 7811112.0 369.060913 188832.296875 371.077057 81367.9375 387.07428 226339.453125 399.069305 68904.398438 411.073181 184776.296875 429.082581 2433343.75 429.141846 81769.726562 446.965179 222483.109375 447.093231 30302128.0 447.197266 143858.03125 447.221924 226281.609375 448.096313 259963.640625 END IONS BEGIN IONS PEPMASS=265.123 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HONOKIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HONOKIOL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C INCHI="InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427871 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427871 SCANS=488 59.642742 1301121.75 62.799046 259184.890625 63.073635 233813.890625 66.279846 964697.625 70.125961 272118.40625 96.862244 393026.28125 96.867569 706057.0625 106.774605 251333.421875 118.779686 241649.390625 119.786865 239094.140625 124.949326 294369.40625 210.032578 279714.21875 211.355515 327374.75 224.083557 3960922.75 250.099503 489047.5 265.063965 1719025.5 265.123138 263209600.0 265.170593 1082477.125 265.182159 1667529.375 265.199493 611103.0 END IONS BEGIN IONS PEPMASS=531.254 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HONOKIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HONOKIOL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C INCHI="InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427872 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427872 SCANS=495 57.316868 61424.230469 59.70974 73188.875 60.288082 65115.820312 60.290775 123824.296875 60.396271 63419.191406 61.104462 60426.898438 66.280098 73610.289062 96.864975 154327.90625 102.239807 73291.796875 265.12326 15782111.0 END IONS BEGIN IONS PEPMASS=463.088 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HYPEROSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HYPEROSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427873 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427873 SCANS=494 51.452557 350303.40625 51.455215 3164296.0 62.771641 137903.15625 64.684479 145548.265625 64.697136 139329.359375 65.843231 143484.59375 75.005836 132082.140625 76.134636 125800.742188 78.227432 124109.4375 82.561653 154608.265625 96.867462 849591.875 151.002426 959135.75 178.997467 1128049.5 209.915482 154625.0 271.02356 199654.078125 273.039703 190871.25 279.103729 151130.296875 299.020172 177537.171875 300.027252 54119912.0 300.098297 443460.25 301.035065 38695360.0 305.501526 158880.421875 343.04483 837077.625 373.064728 155082.1875 462.954559 318603.1875 463.088226 52206880.0 465.019348 232275.96875 END IONS BEGIN IONS PEPMASS=927.184 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/HYPEROSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=HYPEROSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427874 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427874 SCANS=471 74.48037 68385.53125 115.769958 81996.476562 151.001678 150676.0 160.513901 59205.472656 178.99675 156570.34375 194.950089 67524.96875 300.027008 6562891.5 301.035095 9530099.0 302.035217 79781.421875 313.067688 87682.90625 332.264893 62064.886719 343.047577 117853.28125 398.008759 68029.492188 449.772156 91452.8125 462.952362 361270.21875 463.088257 61945632.0 463.226044 450130.59375 464.089447 453497.34375 494.460052 90155.367188 596.910339 77018.632812 598.557495 74638.453125 END IONS BEGIN IONS PEPMASS=255.066 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ISOLIQUIRITIGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ISOLIQUIRITIGENIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O INCHI="InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427875 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427875 SCANS=542 54.933781 460892.125 59.699158 1265858.25 59.702469 1903235.0 62.671261 556521.9375 63.766052 673888.0 78.66819 480765.40625 91.017166 3028145.0 93.033508 513591.28125 96.865631 1673255.25 101.472725 474645.4375 102.373482 480775.25 119.042122 1727747.125 119.048721 94444176.0 119.066551 731209.8125 135.007401 177728912.0 137.214767 471445.5 143.091446 513454.625 145.027695 839145.9375 149.023102 807327.1875 152.376511 541708.375 152.631744 545651.375 153.005478 693306.5 153.009048 441144.96875 153.018021 20863120.0 155.632126 565875.5 157.230881 513730.3125 159.308548 550529.125 164.010574 460525.1875 191.388794 498564.75 215.979477 592066.6875 232.531525 562427.6875 255.066025 214312176.0 END IONS BEGIN IONS PEPMASS=511.14 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/ISOLIQUIRITIGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ISOLIQUIRITIGENIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O INCHI="InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427876 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427876 SCANS=657 50.894207 32834.003906 59.647884 73591.804688 59.651039 185677.203125 60.232655 34649.230469 94.310242 34083.390625 96.867447 113821.101562 98.046394 33230.449219 103.823364 40127.074219 119.048668 192810.28125 121.266251 33574.992188 124.468422 31856.435547 129.506165 35589.691406 134.046799 35774.96875 135.007355 340036.25 139.058472 37516.289062 153.017746 50120.089844 157.751251 40828.574219 189.719299 41634.675781 196.16214 42084.105469 255.066162 2279979.25 479.391144 34518.984375 END IONS BEGIN IONS PEPMASS=469.332 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/KETO_B_BOSWELLIC_ACID_11_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427877 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427877 SCANS=440 52.14497 113693.492188 52.146427 561572.75 52.149166 3574841.75 59.294846 59039.410156 59.697838 94066.429688 59.70116 233984.671875 60.991226 93234.210938 91.80069 53080.574219 96.866432 184534.109375 117.331963 106972.789062 135.472122 54872.195312 391.297638 325345.6875 407.33194 1990311.375 451.323059 67489.15625 469.116699 101815.226562 469.193512 394489.28125 469.332184 62055992.0 469.439545 284020.375 469.47168 427873.5 END IONS BEGIN IONS PEPMASS=939.672 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/KETO_B_BOSWELLIC_ACID_11_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427878 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427878 SCANS=484 84.074989 39190.769531 96.864738 58263.992188 109.134605 27802.679688 117.332298 39957.984375 139.025345 28191.923828 146.748688 32999.992188 150.720428 31502.429688 183.527527 35916.0625 201.86644 28334.992188 211.066269 31141.767578 250.292877 32050.148438 312.934235 32364.173828 391.301849 72766.132812 407.330719 204774.8125 469.029694 39370.472656 469.194244 202912.125 469.332031 32146314.0 469.438904 119288.039062 469.471802 238592.1875 469.551727 46098.425781 470.335876 416040.40625 563.598083 34150.136719 843.173157 33876.335938 864.795593 34372.328125 END IONS BEGIN IONS PEPMASS=961.654 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/KETO_B_BOSWELLIC_ACID_11_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427879 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427879 SCANS=444 84.704994 4917.82666 93.071648 4529.819336 106.84655 19771.884766 106.854843 73533.773438 108.969681 4238.705078 126.344971 4060.62915 241.488693 4823.304688 261.380371 5214.789062 367.618988 4397.078613 469.26535 10748.107422 469.332031 165744.78125 613.882568 4974.100098 961.653992 1475979.125 962.661926 39590.804688 END IONS BEGIN IONS PEPMASS=424.038 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_neg/SINALBIN_POTASSIUM_SALT_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SINALBIN M- PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=O=S(O/N=C(CC1=CC=C(C=C1)O)/SC2C(C(C(C(O2)CO)O)O)O)([O-])=O INCHI="InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427880 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427880 SCANS=506 57.001251 672139.5625 59.009216 695673.375 64.968697 1132478.375 73.780609 833394.125 74.985855 1412379.75 74.989403 37846144.0 74.993767 1351793.875 79.951973 434363.1875 79.955765 19004702.0 80.708633 689031.375 80.963745 1081398.0 81.957893 1079399.75 82.505806 779524.5 83.651283 737962.875 85.027992 5313568.5 93.937744 783483.0625 95.945786 1201319.125 95.950745 64255852.0 96.861053 1513943.0 96.867645 4312601.5 96.958572 296548160.0 96.971436 2377651.0 101.023048 1332177.625 119.033714 1991669.5 121.953896 6555029.0 127.923347 1090783.125 128.93074 1683000.125 137.762238 709606.5625 138.969559 979433.375 143.993851 815428.875 145.049042 2006965.625 149.483215 1077687.5 163.059464 1648467.625 173.128372 909458.1875 182.027023 13496666.0 195.032379 13567858.0 227.022339 1661883.75 227.997116 2753543.25 230.979141 7955231.0 241.00177 881855.8125 246.006149 1066646.75 259.012909 13835499.0 274.990173 10156980.0 290.983948 826002.5625 333.134369 826220.125 344.081726 2950276.25 356.070984 1048305.3125 424.038116 220328112.0 END IONS BEGIN IONS PEPMASS=646.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ACONITINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ACONITINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC INCHI="InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427881 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427881 SCANS=554 51.299644 4136379.75 54.261612 3800638.5 61.50679 4668180.0 61.61264 6714968.5 65.140701 9125070.0 65.144417 42676192.0 71.809044 21604128.0 71.813477 190608032.0 83.446663 3999444.75 95.985062 3710196.0 105.033546 6867457.0 109.290581 3893793.0 111.650581 5127713.5 121.5737 4172867.75 121.741386 3885255.25 139.512589 5725188.5 161.576477 17087616.0 329.268921 4318581.0 368.183258 10201904.0 511.14502 4518293.0 526.282288 23236664.0 533.076599 4442281.0 536.261963 20867808.0 554.273804 37005492.0 568.287659 5244860.5 586.300964 676806976.0 596.285339 19074698.0 614.295898 11838730.0 646.099487 24959620.0 646.142944 14979752.0 646.322876 3119411712.0 646.502136 16195038.0 646.546631 22948326.0 END IONS BEGIN IONS PEPMASS=353.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/AJMALICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=AJMALICINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45 INCHI="InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427882 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427882 SCANS=626 53.212433 4075485.5 53.65435 6108927.5 59.850452 21730370.0 88.295395 11626246.0 89.262489 4502143.0 92.882149 4179826.5 96.867416 12814761.0 107.539337 4144237.25 129.858551 5396359.5 144.080521 1202115072.0 158.096313 18080156.0 170.096527 16242784.0 178.085373 24312412.0 181.08374 5187472.5 182.096558 7394500.0 185.107346 10135495.0 196.096405 17173054.0 199.122864 16033586.0 203.275146 5645687.0 208.097198 8785556.0 210.091858 10246864.0 210.112015 225142928.0 222.11203 53263520.0 251.154282 8186123.0 252.100632 7514644.0 254.11792 10821405.0 278.116669 7921410.0 284.126678 33487208.0 293.163361 8555870.0 310.14151 7383570.5 321.158875 77653192.0 324.160614 6651721.0 336.157227 10847041.0 353.18515 2769432832.0 END IONS BEGIN IONS PEPMASS=327.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/AJMALINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=AJMALINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C INCHI="InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427883 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427883 SCANS=638 57.855156 4240755.0 60.593349 4545733.0 61.623291 6129844.0 70.06263 4638166.5 81.800705 20072740.0 100.953362 4616445.5 110.534164 4325723.5 134.373505 5576013.5 138.090836 6001930.0 144.081161 6542002.5 158.096024 11980550.0 210.12738 5394861.5 232.99559 5080721.5 238.123734 6813814.0 255.938477 4944357.5 309.197327 7866046.0 327.081055 6397214.5 327.12442 38229572.0 327.142029 33203616.0 327.206177 6138229760.0 327.269409 36234176.0 327.28656 35501268.0 337.400146 5183341.0 END IONS BEGIN IONS PEPMASS=333.205 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ANDROGRAPHOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ANDROGRAPHOLIDE M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O INCHI="InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427884 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427884 SCANS=426 61.296146 10871.845703 79.85611 7951.339844 81.070274 56092.410156 83.049232 10010.249023 91.054527 11433.007812 91.676804 8573.560547 93.070213 52950.972656 95.085892 84680.414062 105.070152 42826.71875 107.085617 45605.617188 109.064613 8692.016602 109.101494 57919.242188 111.044304 70769.882812 111.080612 153396.0625 119.085617 69022.929688 121.101387 81633.898438 123.116676 36390.738281 129.054245 16038.179688 131.085449 30762.785156 133.092941 12944.709961 133.101166 129935.453125 135.116821 15044.075195 137.059402 10530.110352 137.095871 13162.947266 138.427139 9845.194336 139.111221 11172.503906 145.100967 117100.539062 147.116577 190399.609375 149.132095 28881.412109 151.075027 17904.863281 157.100815 11584.707031 159.116516 47005.691406 161.132156 14361.605469 163.074997 31306.810547 169.100388 12537.852539 171.116547 19877.908203 173.133194 22818.873047 175.075394 14250.740234 175.147903 386587.5625 176.155884 48072.660156 177.090759 48843.765625 177.163269 23365.259766 179.105911 9074.771484 183.116211 9912.299805 187.131165 15526.959961 187.147812 265729.0 188.155258 25243.763672 189.090088 29255.054688 191.106201 26481.732422 193.086197 10260.574219 195.116562 16994.611328 199.147064 11067.59082 201.090485 31611.707031 201.16391 17939.15625 203.107071 56103.699219 205.085632 10153.12207 205.158447 257986.765625 206.165421 21825.333984 206.324753 9468.118164 207.101196 29880.875 211.148026 44022.761719 213.089798 11977.115234 213.164307 16702.722656 215.106384 37273.324219 217.121826 21651.080078 221.116455 30882.03125 225.161789 10176.829102 227.105881 61313.933594 229.121902 43335.527344 239.141479 14547.057617 241.122559 51289.914062 243.13829 13272.057617 251.178482 19706.625 255.137222 83660.257812 257.152985 351929.46875 269.153809 13710.373047 271.166626 9401.191406 275.162537 47936.671875 285.184357 290996.03125 287.19989 16618.066406 297.184235 159511.46875 303.194946 112062.875 315.19458 151447.703125 333.205383 226569.234375 END IONS BEGIN IONS PEPMASS=315.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ANDROGRAPHOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ANDROGRAPHOLIDE M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O INCHI="InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427885 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427885 SCANS=423 59.856472 23303.695312 59.859528 33784.5625 63.730549 11657.78418 78.227432 10708.792969 81.070503 62716.054688 85.607086 10202.171875 91.054703 10673.72168 93.07 31131.099609 95.085754 89168.476562 96.86718 19566.466797 105.029167 11332.765625 105.070061 35996.292969 107.085777 77860.929688 109.101196 79649.703125 111.080589 80056.0625 119.085609 111908.382812 120.151817 9887.798828 121.101028 100621.117188 123.116783 45355.824219 131.085327 36013.246094 133.101013 173213.140625 135.116486 22192.773438 145.100891 45445.859375 147.116394 26001.285156 149.059586 16481.419922 151.075226 24659.675781 151.111481 27610.433594 157.100876 21497.25 159.116562 48233.109375 161.131836 20447.609375 163.072678 103953.015625 165.090454 25898.255859 169.100983 24772.957031 171.116638 14747.131836 173.132233 26688.640625 175.074753 24531.539062 177.090576 142777.515625 183.116974 23051.298828 185.13176 14646.676758 187.058701 12543.03125 187.075089 18706.917969 187.147903 105191.335938 188.154816 25191.648438 189.090271 46475.085938 191.106491 51388.03125 197.132034 14123.085938 201.090836 46579.765625 203.106003 82136.125 205.122208 20527.806641 207.100159 18888.574219 209.114334 14625.694336 211.147446 52896.136719 213.090027 45180.746094 213.163132 28232.837891 215.105911 66351.53125 217.121597 42190.78125 227.106079 131426.921875 229.121872 44209.34375 241.121765 91434.757812 243.135803 18030.167969 251.178848 22885.732422 255.13765 153301.015625 257.153046 696979.0 257.180756 24991.404297 267.174072 14141.180664 269.153503 56998.675781 269.183014 10834.097656 271.168427 12747.082031 273.182678 14701.001953 279.173828 24115.994141 285.184235 854491.0625 287.200012 57863.023438 297.184357 826285.3125 315.195007 637741.8125 END IONS BEGIN IONS PEPMASS=701.426 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ANDROGRAPHOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ANDROGRAPHOLIDE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O INCHI="InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427886 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427886 SCANS=513 59.856628 136228.21875 59.859722 125578.921875 61.171692 55027.492188 81.070343 523843.1875 90.329948 56682.679688 93.070374 176498.125 95.085899 631969.25 96.863434 145378.75 105.070015 364581.625 107.085716 346618.59375 109.101379 437834.03125 111.04422 386852.3125 111.080399 653668.5 115.038979 132413.515625 118.692673 61063.550781 119.085495 627357.6875 121.101036 374094.4375 123.116837 236935.984375 125.059685 111754.429688 129.054291 130809.0625 131.085312 153247.21875 133.100967 811217.625 139.074783 86042.78125 145.100769 520271.65625 145.494476 73428.421875 147.116669 624745.875 149.059601 77021.507812 149.132156 118066.84375 151.075195 160179.59375 151.111053 184420.015625 157.100967 80514.507812 159.116394 285879.6875 161.132065 242162.78125 163.07486 143591.734375 165.090988 123270.867188 169.100052 65571.8125 171.115982 145102.03125 173.132019 240018.921875 175.075104 106983.375 175.147873 1610528.875 175.159454 39924.691406 177.090851 538820.875 177.1633 189741.625 179.106415 104204.46875 183.116653 112021.492188 185.132187 176436.359375 187.074524 160159.546875 187.147949 1318652.125 189.090973 323137.5625 189.162933 82101.523438 191.105972 345085.0 197.130936 70291.015625 199.148117 84840.484375 201.09053 200777.6875 201.163071 180456.578125 203.106232 720931.1875 205.122208 76238.9375 205.158508 1094715.875 207.101318 135129.609375 211.147873 270207.9375 213.090408 308432.71875 213.163239 102598.453125 215.106247 564519.625 217.121063 375810.5625 221.116028 201253.109375 227.106125 958586.3125 229.122391 381196.5625 231.137512 69855.984375 237.127945 73190.882812 241.121567 1046895.8125 243.137787 159564.390625 245.117462 72962.195312 251.178986 195079.921875 255.137115 1038754.8125 257.153046 3517567.25 257.180756 145175.59375 269.15271 423514.78125 269.185455 103821.21875 271.168488 679707.5 275.163483 624899.3125 279.173035 222477.109375 285.136963 93759.398438 285.151611 108034.28125 285.184296 3768383.5 285.208588 83006.15625 287.199341 449275.09375 297.184265 4915578.0 303.194794 739747.6875 315.194916 1954095.5 333.205109 982774.0 351.215607 1763594.375 442.807007 66785.171875 632.506348 80373.304688 END IONS BEGIN IONS PEPMASS=433.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/APIGENIN_7_o_GLUCOSIDE_COSMOSIIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=APIGENIN-7-O-GLUCOSIDE(COSMOSIIN) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427887 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427887 SCANS=729 50.423836 363921.96875 58.682381 301262.65625 61.275032 426830.78125 61.337124 286000.0625 67.764709 752743.0 74.187576 350923.5625 77.787247 357406.78125 78.177094 273613.125 81.729713 320133.1875 96.864723 437167.3125 155.703735 317615.28125 183.711487 334201.75 218.800003 315368.0625 254.765167 334343.90625 256.583801 327355.3125 270.981049 631020.4375 270.998291 1512446.625 271.012573 922913.0625 271.05957 232707760.0 271.120667 1446464.0 433.111511 660757.0625 END IONS BEGIN IONS PEPMASS=865.219 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/APIGENIN_7_o_GLUCOSIDE_COSMOSIIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=APIGENIN-7-O-GLUCOSIDE(COSMOSIIN) 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427888 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427888 SCANS=520 60.781727 101452.953125 61.488182 60829.550781 67.764679 133884.515625 148.38533 72601.78125 150.065475 74936.523438 174.567886 72562.289062 271.05957 38998220.0 271.118988 228714.25 303.930237 69105.007812 433.112274 3482902.0 510.827271 74854.046875 610.393616 71349.234375 661.881042 79527.164062 709.131531 84520.9375 END IONS BEGIN IONS PEPMASS=565.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/APIIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=APIIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O INCHI="InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427889 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427889 SCANS=747 50.478123 130556.59375 57.402176 139863.375 60.784721 264781.28125 63.283222 136120.53125 65.153648 137789.453125 66.000015 157680.234375 67.764778 326350.8125 68.998177 159352.4375 85.028679 174246.84375 87.044472 232759.390625 96.863457 200206.6875 96.868767 172953.5 97.029228 241039.9375 115.039284 377223.96875 133.049423 412655.21875 133.177292 152796.71875 146.715485 152287.609375 242.867294 168639.46875 271.05957 88896656.0 271.120758 656289.4375 430.461639 173384.65625 433.115692 739091.125 521.096069 147977.015625 565.071899 357864.96875 END IONS BEGIN IONS PEPMASS=1129.3 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/APIIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=APIIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O INCHI="InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427890 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427890 SCANS=522 85.028809 72931.101562 87.044411 140881.6875 97.028603 121046.875 115.03904 379754.03125 126.732399 42832.457031 133.049423 447089.875 185.558456 52862.738281 270.997742 614003.5 271.05954 87523464.0 271.119843 543174.125 313.073151 74629.734375 403.101349 168107.28125 403.151764 53240.011719 433.112396 3322099.5 433.175171 72229.664062 565.155579 1011108.3125 608.652344 64967.707031 621.810791 51999.886719 1120.434082 49887.785156 END IONS BEGIN IONS PEPMASS=156.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ARECOLINE_HYDROBROMIDE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ARECOLINE HYDROBROMIDE2 M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=O=C(OC)C1=CCCN(C1)C INCHI="InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427891 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427891 SCANS=602 61.605762 3781347.75 68.011833 2788099.25 70.323898 2733267.25 72.609276 3222891.5 75.041801 3179627.5 81.033852 6815655.0 92.259674 2964899.25 113.059868 26639516.0 124.07579 12746936.0 129.75177 3272232.5 156.075241 13874467.0 156.080429 9654184.0 156.10173 1893589888.0 156.12291 10259412.0 156.128296 13554786.0 156.135834 4761845.0 END IONS BEGIN IONS PEPMASS=587.249 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BACCATIN_III.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BACCATIN III M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C INCHI="InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427892 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427892 SCANS=531 53.265186 359455.625 56.73259 380149.09375 65.76371 434702.46875 73.065132 321080.9375 83.049583 434232.8125 85.447838 346048.03125 93.070251 1427355.25 93.241493 320613.25 95.049606 965939.375 95.085945 1063868.75 99.043823 393478.46875 105.026443 425160.6875 105.033745 17914162.0 105.044357 506140.09375 105.069931 1674501.125 107.062866 332714.84375 107.085678 980673.4375 109.06501 1004122.0625 111.080444 635813.5625 113.059601 340685.09375 119.049416 695362.75 119.085693 793596.4375 121.065109 1988116.875 121.101349 1340435.625 123.044441 1107485.0 123.08046 3077289.0 125.059685 904361.75 131.08519 1124137.375 133.064713 12137119.0 133.07486 518141.375 133.100967 2648494.5 135.080215 1115056.75 137.059494 892224.375 137.096054 2066985.125 139.07547 700272.6875 141.090714 855199.9375 143.085678 542880.5625 145.065826 520693.0 145.100586 763447.375 145.522659 430508.25 147.044342 597369.3125 147.080688 1084061.875 149.059799 1825567.375 149.095825 1562664.25 151.075211 2446999.75 151.111023 682341.6875 157.101212 407849.59375 159.080048 2802417.25 161.059418 1772444.25 161.09613 2474938.75 163.03862 609493.9375 163.075867 481044.34375 163.111206 464308.1875 165.054092 578412.625 165.090744 1909592.625 167.069916 730110.5625 167.106247 1714984.25 167.753738 345155.71875 171.080261 540771.8125 171.116898 759804.375 173.058701 557587.25 173.095703 1241345.75 175.075012 1403355.25 175.112076 397373.40625 177.053879 729889.4375 177.090897 1888218.375 179.070007 1120484.875 179.10643 3140644.5 183.100952 618352.75 183.11647 705032.625 185.095184 745463.9375 185.132233 488367.65625 187.074783 768657.4375 187.111725 727262.4375 189.090057 632692.5 190.097595 328933.59375 191.10582 363739.53125 193.085266 634124.375 193.101379 560728.9375 195.064987 1767701.875 195.100494 410666.34375 195.116653 879169.4375 197.095688 529343.25 197.132217 591787.5 199.111862 842155.875 201.090897 668577.9375 201.127106 669506.6875 205.084534 539209.9375 207.100616 3194057.25 207.117126 579660.25 209.095963 597375.25 211.112305 1744324.75 211.147842 1087668.375 213.091354 350961.78125 213.127197 644839.4375 215.106171 809033.0625 215.142502 1610748.75 217.121048 557831.6875 220.124771 395587.625 221.131699 1236154.5 223.111359 1334069.75 225.090134 1033997.125 225.126678 877672.1875 225.163727 570096.625 227.106186 870071.1875 229.12233 905822.4375 235.147339 1754391.125 237.126068 953321.0 237.163361 507222.9375 239.106766 1053106.375 239.142639 2122062.75 241.122299 1096560.625 243.101807 415754.3125 243.137253 1648833.25 248.119125 1053274.75 249.127487 783569.5625 251.105759 584502.4375 251.142548 649615.375 253.15834 3203073.5 255.138184 802085.625 257.115692 582782.75 257.153351 1105141.625 263.142395 3463941.0 265.121826 697095.625 267.102264 598143.8125 267.137543 1862689.75 269.117889 631722.8125 269.152832 571815.125 271.132904 361083.21875 271.168152 1310720.875 281.15332 5871636.0 283.131836 1079818.125 285.114838 812865.4375 285.147583 2051006.25 287.12619 560841.1875 291.136932 1875267.125 297.148651 571748.3125 299.16449 3686871.5 301.144928 671730.4375 303.12207 392041.125 303.158356 671860.8125 309.14801 5586897.5 317.173492 1395803.375 327.158508 8972886.0 345.16864 6323517.5 363.179626 784565.8125 369.169037 644608.875 387.178864 921903.5625 405.190063 1058917.875 411.157623 353542.34375 527.10498 356143.75 END IONS BEGIN IONS PEPMASS=271.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BAICALEIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BAICALEIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O INCHI="InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427893 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427893 SCANS=669 58.848289 920499.9375 61.26759 843051.9375 64.450264 758626.8125 67.764664 2222846.5 102.537796 727173.5625 120.594574 894184.875 164.212677 780917.0625 165.088089 1716640.75 270.980164 1625149.25 271.059631 563433088.0 271.120819 4170060.0 END IONS BEGIN IONS PEPMASS=447.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BAICALIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BAICALIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O INCHI="InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427894 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427894 SCANS=513 51.98177 344123.40625 55.918304 322067.15625 56.368637 348373.96875 58.91045 434499.1875 60.774139 686135.75 67.764771 1049610.75 73.559776 342816.03125 76.090042 316158.59375 85.02874 490984.375 96.86425 568947.0625 113.023529 937458.4375 121.652382 376195.4375 149.856171 415249.375 192.601334 399578.03125 203.398346 429855.3125 203.747498 407969.875 206.021164 350263.6875 252.030869 390869.96875 270.998077 1521155.75 271.012604 1242985.25 271.05954 238975024.0 271.120483 1720556.25 332.603882 410988.03125 447.092041 1262808.875 END IONS BEGIN IONS PEPMASS=336.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BERBERINE_CHLORIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BERBERINE M+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(OC)C2=C[N+]3=C(C4=CC5=C(OCO5)C=C4CC3)C=C2C=C1 INCHI="InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427895 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427895 SCANS=548 50.713509 3879454.25 54.867573 3791493.75 61.995644 3941989.0 70.289711 3753307.75 84.030182 15519605.0 104.062927 3569427.25 146.913406 3649135.25 278.078918 5705211.5 292.095337 30037618.0 292.885406 3643030.0 304.096375 8000975.0 306.073883 7657945.5 320.091522 37449736.0 321.099121 210647968.0 321.137146 7834193.0 328.038361 4669489.0 336.037048 24245114.0 336.122314 3360591360.0 336.205719 20813040.0 END IONS BEGIN IONS PEPMASS=339.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BERGAMOTTIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BERGAMOTTIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C INCHI="InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427896 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427896 SCANS=531 50.758362 312946.6875 50.814423 202528.375 54.253399 184540.875 59.905228 874943.625 63.774918 214704.390625 67.054947 209036.640625 69.070496 645016.25 78.670998 184647.921875 79.054611 240378.484375 79.915031 204983.375 81.070435 12107945.0 84.040077 208840.5625 95.085945 2310383.25 95.284012 213165.875 96.269386 215273.21875 96.864487 589770.9375 97.029488 237710.625 102.631432 218997.828125 120.315506 218733.6875 124.614128 210889.65625 129.90686 198472.453125 137.132095 1248994.625 159.045013 250815.515625 202.9935 1240622.25 203.033554 170924816.0 203.064407 1197461.25 203.072281 830898.6875 215.03302 794881.9375 339.158722 882600.8125 339.282776 5268676.0 END IONS BEGIN IONS PEPMASS=425.377 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BETULIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BETULIN M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO INCHI="InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427897 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427897 SCANS=417 55.054966 19294.699219 57.070724 29456.890625 57.385983 13410.213867 61.572296 17616.523438 61.880138 15986.74707 64.804451 12896.803711 67.055061 26763.455078 69.070419 41868.441406 71.086281 15904.452148 78.790833 14019.28125 79.054832 12677.691406 81.070366 259100.09375 83.086052 84133.257812 90.509323 14638.098633 93.070381 35785.847656 95.079552 18141.890625 95.081131 9665.823242 95.085899 507937.125 97.101654 49769.03125 101.496185 13393.114258 105.070007 31001.882812 107.085854 117865.679688 109.101387 386418.40625 109.260704 13962.373047 111.117157 41926.417969 119.085419 50155.40625 121.101234 152292.125 123.116951 373005.28125 125.095909 22306.263672 125.132233 32639.880859 131.085648 47714.8125 133.101089 99376.640625 135.116653 255098.453125 137.132294 800182.0 137.143005 22755.416016 145.100891 68583.195312 147.116928 123672.289062 149.132294 241018.015625 151.111786 16736.384766 151.14801 93449.757812 157.100998 35240.925781 159.116364 61369.222656 161.132416 97115.742188 163.147858 112007.6875 171.11702 26673.580078 173.132278 77316.351562 175.148041 80960.445312 177.163254 117056.773438 179.1427 28375.134766 179.179291 64612.179688 185.131897 46930.867188 187.148117 110087.46875 188.296265 13769.347656 189.16362 154994.765625 191.143127 26644.244141 191.179337 219126.21875 193.195297 28809.130859 198.86322 13176.686523 199.147903 45719.882812 201.163589 173498.296875 203.179031 173008.484375 205.157639 36973.140625 205.194778 226904.875 206.168564 17153.341797 207.174774 46622.769531 209.028931 15059.792969 213.163208 97729.585938 215.179031 198840.515625 217.194641 190608.046875 219.174286 89327.320312 219.20932 27702.060547 221.188614 27330.623047 227.17868 84814.601562 229.194397 116032.710938 231.173874 39425.296875 231.210495 28644.800781 233.189041 58224.332031 241.193878 31414.900391 243.20961 33923.738281 245.19017 97405.3125 245.225235 41652.289062 247.207764 15077.510742 255.21019 64246.636719 257.226105 125960.1875 259.204773 19281.417969 269.226349 88278.71875 271.241699 44404.382812 273.220795 39867.378906 273.25708 20910.601562 275.237915 34527.46875 283.243347 71935.117188 287.236359 44544.003906 301.252014 43992.382812 351.302277 28366.580078 395.366821 35812.058594 397.381531 32106.548828 407.366394 377318.59375 425.37738 515899.5 END IONS BEGIN IONS PEPMASS=455.352 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BETULONIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BETULONIC ACID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O INCHI="InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427898 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427898 SCANS=411 60.038944 66408.820312 61.343193 21805.113281 67.055138 28880.263672 69.070625 24480.9375 81.070351 148835.828125 83.086136 54122.636719 93.070366 79193.882812 95.080215 38221.652344 95.085876 391039.53125 96.86467 64793.925781 97.101402 24288.363281 99.08091 76816.757812 103.726944 27663.660156 107.085846 185767.15625 109.10141 381525.9375 113.096016 90468.148438 119.085564 47028.015625 121.101173 272386.0 123.116684 89205.773438 127.111679 238781.59375 131.085464 26592.277344 133.100891 123691.804688 135.11676 190110.328125 137.132233 179693.390625 147.116577 99271.671875 149.132553 234514.4375 151.147888 80879.679688 153.128006 39266.351562 161.13179 73357.648438 163.14743 117966.71875 173.132324 33425.929688 175.148041 121361.515625 177.147415 30897.619141 177.163544 1565234.125 177.179794 43782.886719 187.148102 198056.625 187.804977 21284.916016 189.163498 315328.96875 191.178558 174110.375 193.158066 42870.789062 193.335953 24195.337891 195.174255 43551.410156 199.147217 37697.445312 201.16362 216608.53125 203.179108 413552.8125 205.159531 23903.027344 205.194748 35545.984375 207.172256 36143.636719 213.163589 40217.796875 215.179459 147502.78125 217.157516 20666.326172 217.194885 52303.867188 219.137741 25261.322266 221.189148 63073.855469 227.179016 25719.947266 229.195755 50229.339844 233.153198 92460.375 233.189163 27799.675781 239.178436 51192.554688 241.194641 101192.1875 243.210266 24665.357422 245.153107 38709.246094 247.16832 63231.089844 253.194122 29426.058594 255.209473 45112.867188 259.168579 229868.734375 261.184113 62280.46875 267.20874 33290.445312 269.225494 26270.904297 271.170898 31078.537109 275.198425 23506.308594 281.226074 164640.453125 283.241821 79318.109375 285.184113 26770.994141 287.199677 71512.710938 297.25592 31678.984375 299.198914 38318.859375 313.216431 30813.798828 315.233459 25342.228516 327.23111 189660.453125 341.246155 55842.769531 343.260773 45237.199219 367.263214 47462.199219 391.335052 209146.265625 408.803101 25577.269531 409.346527 376666.78125 437.340759 542425.9375 437.396484 44484.914062 455.350525 132784.65625 END IONS BEGIN IONS PEPMASS=437.341 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BETULONIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BETULONIC ACID M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O INCHI="InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427899 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427899 SCANS=408 51.104172 3724.967529 57.070675 7326.354004 61.303238 5447.294434 67.054939 11684.125 69.070641 17208.707031 73.113197 3800.146484 73.462318 3781.020264 81.070412 71931.664062 83.086014 19901.107422 93.070251 36377.902344 95.085938 242596.9375 95.092148 8455.75293 97.10157 16524.935547 105.069992 25080.259766 107.085777 177556.359375 107.093071 5653.90332 109.101379 231156.296875 111.117134 24049.441406 119.085655 85635.179688 121.10128 153214.1875 121.110245 6038.816406 123.116959 66824.226562 131.085617 11393.726562 133.10112 55867.285156 135.11673 96102.914062 135.12645 7337.586426 137.132324 128982.171875 145.100891 18542.292969 147.116531 59679.71875 149.132416 115202.539062 151.147858 39697.886719 157.101562 4766.69873 159.116562 16977.1875 161.131927 46131.585938 163.147873 127703.703125 165.163437 10792.943359 166.31601 3397.017334 168.312805 3459.755371 171.11647 17206.453125 173.132385 34685.832031 175.14801 82132.15625 177.1474 5262.155273 177.163559 347309.125 177.179321 8218.024414 179.107162 5833.246582 179.142822 5112.713867 179.179565 7263.456055 185.132553 25391.277344 187.147812 90225.132812 189.145432 7922.390625 189.163513 509743.03125 191.105896 4699.696289 191.179352 97171.1875 193.158691 16787.425781 193.194656 9871.572266 199.147842 39808.742188 201.163467 126667.835938 203.179184 433935.40625 203.732849 3708.950195 205.121521 13856.316406 205.194977 28026.816406 211.147491 4920.058594 213.16362 58011.011719 215.144073 7521.263672 215.179214 84723.007812 217.122147 5617.422363 217.194748 60148.035156 219.137115 19101.277344 221.153122 12768.878906 225.162994 14835.512695 227.179047 29369.587891 229.195068 37785.855469 231.138428 6465.070801 231.172592 6442.053223 231.210144 6390.113281 233.153137 44376.226562 239.178802 28160.587891 241.194595 57898.796875 243.209869 12583.544922 245.153 22725.736328 247.168854 18482.689453 253.194458 22128.109375 255.209793 23669.138672 257.152252 6323.416504 257.224915 5365.883301 259.16864 79149.273438 261.184662 11168.824219 267.210083 23332.232422 269.226288 25518.496094 271.168213 13962.939453 271.238434 5195.84082 273.183777 22044.232422 275.199219 6838.20459 281.225494 66392.71875 283.241394 11668.93457 285.184937 29625.708984 287.200012 28787.099609 295.241913 35092.1875 297.256622 8805.597656 299.200684 32053.414062 301.21637 13002.896484 307.241638 12212.567383 309.259918 5176.324219 313.217072 27633.664062 315.231659 7312.637695 323.236359 5099.016602 327.231201 66860.710938 329.246979 7478.393555 335.272308 5216.316406 341.247131 78806.054688 349.288452 4847.975586 353.246979 33234.871094 355.266113 5672.490723 367.262848 14413.104492 381.274017 11224.000977 391.335327 150194.84375 393.350616 6989.103027 395.293457 14667.217773 419.33139 8915.901367 437.340912 476158.46875 END IONS BEGIN IONS PEPMASS=285.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/BIOCHANIN_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=BIOCHANIN A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O INCHI="InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427900 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427900 SCANS=483 52.32024 471224.0 57.805023 521415.875 60.229858 440426.28125 62.260334 502813.21875 71.264687 576755.8125 71.268562 1617793.375 85.504936 477847.53125 96.865257 572835.0625 116.882751 466218.4375 121.996185 488597.90625 126.455734 467377.90625 133.731018 539934.6875 136.692886 530831.625 138.476135 553259.9375 155.09761 516188.53125 156.404922 502443.09375 188.605377 534401.5 244.910995 554307.25 270.050262 620673.0 285.009674 2423323.25 285.022827 1778576.0 285.075195 342050976.0 285.127563 2004671.125 285.140564 2341493.75 285.159943 851498.75 285.196747 719023.1875 END IONS BEGIN IONS PEPMASS=349.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CAMPTOTHECIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAMPTOTHECIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O INCHI="InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427901 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427901 SCANS=531 65.678062 579982.625 70.118439 536760.8125 87.27877 2476983.75 96.864792 2893615.5 110.242157 572468.875 123.768623 543113.125 249.102066 823821.25 249.747604 626915.9375 303.112122 938771.75 305.091064 1102564.625 305.128052 62389268.0 320.079956 4073076.5 321.125061 1005780.5625 349.027802 2896755.75 349.117828 455577152.0 349.186615 2287817.0 349.20697 2802852.75 END IONS BEGIN IONS PEPMASS=371.1 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CAMPTOTHECIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAMPTOTHECIN M+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O INCHI="InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427902 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427902 SCANS=406 54.786324 4189.674805 61.01125 6967.440918 61.585529 7462.061035 62.619278 4349.624512 62.990463 5567.36084 73.047493 577117.9375 73.052483 5424.51709 75.02684 15652.033203 91.057861 702823.0625 93.037285 13408.849609 109.068291 8766.918945 114.073463 13982.995117 126.53035 4919.506348 130.447571 4802.47168 131.601486 4560.484863 139.070526 4682.15625 149.044617 8063.277832 167.055405 33966.410156 169.052612 6962.253906 202.595169 5295.920898 223.063278 8467.239258 266.999054 23623.564453 268.977661 58094.410156 281.051361 8678.019531 285.009216 878408.875 299.06131 55482.53125 303.019623 51107.652344 339.038666 15944.676758 355.069458 657084.0625 362.85907 5027.632324 365.670624 6215.953125 373.037964 5257.435059 373.079559 25567.832031 END IONS BEGIN IONS PEPMASS=697.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CAMPTOTHECIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAMPTOTHECIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O INCHI="InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427903 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427903 SCANS=514 59.872929 461766.59375 65.690369 104761.828125 69.534637 108033.882812 76.890594 102620.625 87.278763 329680.96875 96.862755 207224.5 96.868431 258539.78125 100.444763 103310.304688 110.277756 101690.59375 141.096405 130193.945312 142.193573 120574.695312 201.482788 129293.703125 213.184906 129276.34375 305.128662 1013020.9375 349.029907 386809.15625 349.117798 55290080.0 END IONS BEGIN IONS PEPMASS=315.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CANNABIDIOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CANNABIDIOL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O INCHI="InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427904 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427904 SCANS=526 51.360817 73222.09375 54.32629 65650.359375 61.263111 100659.65625 69.070572 226979.8125 74.368217 73436.21875 81.070435 1507926.5 91.054688 89483.421875 93.07029 1559538.5 107.085686 514068.59375 109.101212 537460.8125 111.116943 96518.429688 114.703033 67200.65625 123.116859 368930.5 128.887909 60887.21875 135.106293 89247.5 135.116714 2544866.75 160.175659 68726.109375 163.072418 2222792.25 173.616531 66274.390625 177.088043 239962.28125 177.126038 79072.960938 181.122162 1001585.0625 193.104156 113437.851562 193.122162 3417321.0 193.135498 50258.675781 193.141022 94118.84375 207.098373 261843.703125 207.137787 602773.6875 209.114182 177089.78125 217.121841 156212.515625 219.13768 217660.984375 221.153214 1182144.875 231.137619 435309.1875 233.153076 1018595.9375 235.16864 1302496.25 239.124832 417133.65625 245.15361 145249.3125 247.169357 209905.109375 256.690582 78492.515625 259.169067 2210048.25 273.185669 121749.109375 297.220978 318528.46875 315.231323 19024354.0 319.194824 92014.601562 END IONS BEGIN IONS PEPMASS=333.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CARNOSIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CARNOSIC ACID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)O)O)O INCHI="InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427905 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427905 SCANS=411 60.3671 20978.572266 60.369915 28231.554688 90.861198 14868.967773 96.867752 19594.294922 97.269409 13071.472656 109.101463 33120.699219 123.116722 29802.625 129.068771 13244.84668 131.168442 13266.602539 145.424377 14808.142578 147.882477 12694.128906 149.059555 147268.765625 163.07515 371078.46875 165.090668 106501.046875 175.075043 40064.039062 191.106476 326407.59375 192.041351 12477.858398 205.12207 388339.3125 217.121948 106293.726562 231.137756 29607.980469 243.137955 19308.009766 245.153229 2490226.25 269.188385 104854.257812 287.199951 3874281.0 333.198822 31613.388672 349.858704 18244.939453 END IONS BEGIN IONS PEPMASS=375.107 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CASTICIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CASTICIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O INCHI="InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427906 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427906 SCANS=536 60.072674 936084.125 86.488647 1095927.75 93.77565 3860253.5 96.866463 1101499.875 151.039261 951231.5625 238.381912 1025645.4375 251.290497 1118834.25 266.216553 901154.375 311.054382 2180348.25 316.781219 1069709.875 317.065033 2804930.25 325.068207 1853303.875 342.072754 20159290.0 345.060883 3175337.5 359.075317 12235400.0 360.083221 37169184.0 374.979156 1982106.5 375.007874 7400853.5 375.027069 5018868.5 375.106628 965027584.0 375.185455 5458124.0 375.206207 7345315.5 END IONS BEGIN IONS PEPMASS=451.284 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CELASTROL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CELASTROL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O INCHI="InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427907 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427907 SCANS=513 57.299816 716000.0 57.654915 573008.5 59.924793 621431.6875 73.761978 595121.6875 73.873856 665177.9375 81.070221 1317091.25 95.085876 10931107.0 95.875992 645944.4375 96.867592 3875574.25 97.963547 615381.375 109.101288 2585185.25 110.226463 593475.5625 147.116714 930040.5625 149.131561 1611289.875 161.13179 784020.5625 175.147797 769563.0625 179.106293 734989.5625 184.823212 757278.25 191.179489 4522494.5 193.121048 1003411.875 200.08403 684883.25 201.090622 240187216.0 203.179108 12873816.0 213.090805 897765.3125 214.791489 616901.6875 215.085007 1406134.5 215.106369 44470096.0 217.194672 2566527.75 227.106339 2576629.75 232.5784 587835.8125 241.121368 8359745.5 243.137421 8169797.5 249.183807 898894.5625 255.137299 1647995.875 257.152893 11459855.0 263.199615 907127.875 405.278198 5492700.5 451.280792 3148715.0 END IONS BEGIN IONS PEPMASS=901.561 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CELASTROL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CELASTROL 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O INCHI="InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427908 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427908 SCANS=532 65.117104 137539.890625 68.17424 134834.15625 77.517326 170586.59375 81.070465 436498.8125 95.085861 3043450.75 96.866898 277115.625 109.101448 675303.3125 123.11747 165596.796875 137.410049 150270.9375 147.116486 244034.875 149.132614 560851.0 150.691193 163769.859375 161.132462 303543.3125 167.749069 146334.859375 179.106506 213040.1875 191.179245 2040600.375 193.122391 279059.03125 201.052002 541542.4375 201.059586 465088.9375 201.090668 89840320.0 201.121841 502280.1875 201.129868 835023.1875 203.179153 6560823.5 207.137375 463999.15625 213.09079 275092.1875 215.106308 16364407.0 217.194275 1342895.5 227.105392 770263.5625 237.18399 575606.1875 241.121948 3262933.25 243.112961 179004.5625 243.13736 3350303.5 245.187439 258521.078125 249.185028 1135286.75 255.138245 287765.9375 257.153137 7085816.0 257.180695 281691.25 263.200226 1199630.625 267.136688 260408.453125 269.154266 229053.09375 332.535217 155616.0625 384.288574 176804.1875 405.277893 3865955.5 433.275543 524710.875 451.283234 2783113.5 629.804199 184915.234375 END IONS BEGIN IONS PEPMASS=832.354 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CEPHALOMANNINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CEPHALOMANNINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O INCHI="InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427909 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427909 SCANS=513 60.770561 431465.3125 69.03421 327915.78125 73.593269 196492.390625 76.913498 189140.984375 81.070114 221192.40625 83.049698 20898642.0 83.053612 193778.671875 91.054634 512128.90625 93.070488 458614.21875 95.049629 705440.25 95.085526 326146.28125 96.864159 378839.375 97.065048 243873.34375 100.07605 8278109.5 100.829277 211545.890625 105.026566 336976.53125 105.033806 13940247.0 105.039162 203759.921875 105.041145 288428.75 105.070099 1024163.3125 106.065178 714481.25 107.085892 657457.75 109.06501 319248.625 109.100899 238287.859375 118.065331 1317786.0 119.04911 422212.625 119.085922 1325721.25 121.06498 1672578.25 121.101379 662056.75 123.044426 382889.53125 123.080353 866580.0 131.085571 384212.9375 133.064636 2560869.75 133.101089 1659867.375 135.080231 836497.5625 136.075958 1125732.875 137.059082 303810.34375 143.085281 410701.125 145.064285 470566.90625 145.101135 511330.8125 147.043732 308532.5625 147.080627 848895.25 149.059586 1578615.25 149.095871 1492238.0 151.07515 840043.875 151.111557 536408.0 155.085083 247827.984375 157.101334 541563.25 159.079971 969521.25 159.115967 237213.75 161.059433 537003.625 161.095856 1534426.75 163.038101 240634.984375 163.074753 409449.84375 164.069656 276744.25 165.053391 266782.96875 167.069916 568443.4375 169.100586 699471.6875 169.213333 201712.5625 171.116837 372147.84375 173.059357 235087.640625 173.095505 460299.1875 175.075089 474485.34375 177.054428 957911.25 177.090469 1384956.125 179.07074 342975.03125 179.085297 242218.09375 181.101044 256976.59375 182.0811 345097.0 183.080017 352233.3125 183.116516 788089.25 185.096054 511429.46875 187.075577 288287.03125 187.112213 315534.71875 188.106949 384672.9375 189.090012 606509.5 193.100861 454115.25 195.064774 284128.3125 195.116562 778435.4375 197.09552 733461.8125 197.132233 803338.625 199.111633 534647.25 201.090591 281990.96875 201.127701 257973.046875 206.108459 476792.21875 207.116684 596049.6875 209.096603 397713.53125 209.132614 1259146.75 211.11203 1003723.125 211.147385 1165595.25 213.091736 362686.3125 213.12706 404647.4375 215.105087 288412.5 218.095703 443065.75 218.117401 13029451.0 218.134354 216626.515625 220.124786 276324.34375 221.098099 258964.234375 221.132385 1840133.125 222.102905 265809.90625 223.113235 987589.625 223.147125 566570.5 224.119019 235474.09375 225.090881 497755.65625 225.127213 1054952.0 225.163071 337099.09375 227.106827 353290.96875 227.14325 330775.03125 233.133255 250123.140625 234.103851 283473.875 235.11055 399033.15625 235.148087 1536644.125 236.119003 215853.875 237.127396 1934532.75 237.162506 270128.4375 239.105423 652170.8125 239.142761 2638540.75 241.121414 700974.625 241.158707 295893.71875 245.132126 668240.875 246.112625 1891407.75 247.095642 2301051.75 248.118942 564777.125 249.126953 1297995.125 251.105927 351639.59375 251.142166 1183586.0 252.116638 252653.171875 253.120834 378803.15625 253.157928 1422238.5 255.137054 706289.9375 257.116882 335259.34375 257.152496 430350.5625 261.125458 313630.375 263.115356 270890.96875 263.142639 3432680.75 264.122803 10300986.0 264.143738 194414.34375 265.122833 462772.875 265.157623 397036.40625 267.137543 1884370.0 269.115845 274662.125 269.152496 360854.5625 271.168945 347683.59375 273.125671 358200.28125 276.113831 374465.21875 279.137146 929017.75 281.152802 3207108.75 283.132233 520184.5625 285.148346 656349.75 287.127197 275757.8125 291.13739 2088635.75 297.147949 674396.375 299.132599 345098.5 299.163086 1434707.75 309.147858 3930701.0 327.158875 3876389.5 345.168732 1062051.125 369.168518 383909.96875 387.179474 905833.5625 449.195923 297837.03125 509.219391 1494668.0 END IONS BEGIN IONS PEPMASS=1663.7 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CEPHALOMANNINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CEPHALOMANNINE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O INCHI="InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427910 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427910 SCANS=504 115.053947 60053.25 115.161903 16486.785156 117.069603 64474.566406 118.065277 536060.8125 119.04911 224170.21875 119.085625 528766.0625 121.056618 38447.371094 121.064911 665147.875 121.10125 325290.5 123.043739 82439.492188 123.080521 332062.15625 123.116524 32776.8125 125.059471 62487.808594 128.061859 69078.859375 129.06958 74203.835938 131.049011 29586.976562 131.085312 168295.140625 133.064682 1350102.875 133.073502 25092.03125 133.101074 998390.1875 133.111298 45894.324219 135.043625 87276.507812 135.080307 365309.40625 135.116425 41461.714844 136.075439 485626.0 137.059586 169085.6875 137.095352 102348.46875 139.075363 122579.25 141.054001 81381.523438 141.069427 41279.125 142.076889 28805.476562 143.085403 278691.84375 145.06459 197060.890625 145.101074 247050.390625 147.044022 139102.390625 147.068909 29906.3125 147.08017 392253.15625 147.091431 13787.048828 147.115295 23875.119141 149.047592 43100.480469 149.059525 697028.0 149.084061 29613.673828 149.095886 694974.5 151.038925 27506.570312 151.07515 512348.34375 151.111618 323739.3125 153.054581 36470.089844 153.06781 21593.140625 155.085526 107958.375 157.064804 43545.984375 157.101013 240140.921875 159.044022 38993.09375 159.080261 674922.125 159.116043 94656.492188 161.059677 214768.65625 161.095871 943211.0625 161.105682 15986.021484 161.109528 34269.351562 163.0383 74336.867188 163.075165 161352.90625 163.111282 100195.34375 164.070282 112061.507812 165.054214 91575.039062 165.06955 63056.011719 165.090927 39407.203125 167.069885 319316.65625 167.085037 77885.820312 167.106232 49035.109375 169.063721 30042.060547 169.087555 34762.832031 169.100769 273080.5625 171.080154 216465.1875 171.116669 187146.234375 173.059341 70595.539062 173.095886 302063.5 173.131805 21721.632812 175.075241 378794.625 175.11171 137658.5 177.05452 647154.125 177.090744 540657.8125 178.077438 37375.671875 179.069778 172827.515625 179.085571 95070.75 179.106476 86110.1875 180.093033 31598.888672 181.100647 215059.390625 182.081238 174361.15625 182.108002 43164.8125 183.065613 35625.695312 183.080658 114284.054688 183.116577 352769.4375 185.059891 29439.050781 185.079758 28414.285156 185.095657 278743.375 185.132019 74245.539062 186.102814 22366.099609 187.075043 218816.96875 187.111496 256235.1875 188.106979 171976.5 189.053879 20916.662109 189.090652 261758.546875 189.126801 57745.632812 191.069839 129274.640625 191.106094 58406.519531 192.093582 37031.691406 193.049393 21607.931641 193.084915 73009.710938 193.100891 270678.125 193.119324 38943.179688 194.108566 67158.945312 195.064743 238044.390625 195.080673 48924.320312 195.101715 38725.179688 195.116623 517361.6875 196.124374 30491.728516 197.080109 65805.820312 197.095856 326036.5 197.132385 307132.59375 198.102875 23033.464844 199.074509 58381.261719 199.111572 257288.84375 199.147491 37301.816406 200.1064 47692.816406 201.091034 146908.375 201.106689 22465.480469 201.126923 118072.679688 203.069733 87822.210938 203.105972 188288.6875 204.094635 19726.921875 205.084335 60701.875 205.101242 103222.28125 205.12088 44607.058594 206.108765 258587.046875 207.064941 62189.730469 207.083527 22760.507812 207.100052 38136.011719 207.116791 290693.3125 208.086365 28332.945312 208.124359 74026.359375 209.080795 25630.982422 209.096741 220919.171875 209.132187 568295.75 210.103561 71912.617188 210.139893 18447.810547 211.076797 33834.136719 211.111679 564479.8125 211.147385 525826.9375 212.119385 34036.148438 213.071991 108987.695312 213.09346 170816.03125 213.126648 285218.125 215.087631 30733.957031 215.106583 185091.71875 215.141586 30346.357422 217.085037 36251.65625 217.1035 25906.160156 217.121872 89192.898438 218.117264 6556192.5 219.082138 25493.248047 219.098419 27512.46875 219.118118 143856.5 220.124451 157469.9375 221.099594 140786.84375 221.132126 1026346.25 222.103851 97457.078125 222.138657 37595.160156 223.091675 37722.058594 223.111862 618141.5625 223.146774 276990.21875 224.119629 138847.0 225.092361 245009.171875 225.126846 664486.4375 225.161682 165271.5625 227.106934 212007.609375 227.142517 204345.71875 229.085739 112742.835938 229.121872 186850.359375 229.157501 31427.796875 230.107239 105451.078125 231.100418 60350.386719 231.118439 47407.257812 231.137314 29926.173828 232.123718 99259.523438 233.095734 74849.421875 233.133377 176029.296875 234.103455 129844.21875 235.11351 105259.601562 235.14769 912696.6875 235.171753 31388.900391 236.119064 73643.601562 237.09079 51029.589844 237.126923 1078802.5 237.16246 201791.0 238.098053 35205.878906 238.134613 83420.921875 239.107269 300152.625 239.142654 1259670.875 239.168777 27738.662109 240.114243 28736.636719 241.084824 40686.542969 241.121857 366920.46875 241.157898 94519.46875 243.101364 85265.289062 243.138 97531.585938 243.173721 31584.742188 245.132965 447567.125 246.112244 1888613.125 246.13356 30054.082031 247.095398 1679462.5 247.149094 169401.578125 248.11908 295839.6875 249.090439 31698.736328 249.126953 806043.75 250.135101 40094.382812 251.06842 32608.470703 251.106323 294100.625 251.14238 555856.0 252.113998 102748.90625 253.084656 53313.378906 253.123169 135596.25 253.158401 906227.8125 255.0849 73223.070312 255.137634 428881.375 255.173981 36036.003906 257.11734 169095.8125 257.152466 199460.0625 258.103027 50198.824219 259.132385 47136.175781 261.127594 198766.9375 262.135559 24087.894531 263.102692 30567.029297 263.142761 2188244.25 264.047241 30494.917969 264.122589 10046253.0 264.180267 67836.476562 265.121704 453752.5625 265.157684 204337.65625 266.129791 136956.609375 267.102936 101044.632812 267.13736 1201848.75 269.116882 292966.71875 269.15271 222772.484375 271.095856 78454.320312 271.131927 71773.179688 271.168732 184380.390625 273.126587 289441.15625 276.114471 135527.359375 279.13736 492372.34375 281.12146 89853.367188 281.153046 2383528.75 283.132507 290408.46875 283.168274 86210.71875 284.140564 94685.867188 285.112183 119111.601562 285.148041 468148.96875 287.126801 192143.96875 291.137451 1456399.375 293.115906 32164.779297 294.124359 48492.402344 297.148163 431256.09375 299.135132 21700.908203 299.163666 1023938.0 301.142914 32233.402344 303.160278 26231.552734 306.132965 23353.550781 309.147919 3675265.75 311.12738 75701.882812 315.158325 187319.109375 317.100891 37660.4375 317.173615 84709.984375 323.164459 48822.226562 325.144012 28674.205078 327.158447 3494125.0 329.137451 79798.835938 339.157166 47543.269531 341.173981 161490.265625 344.159576 50777.558594 345.169189 838952.6875 350.138489 109421.21875 351.158478 185286.34375 357.168488 44032.96875 359.18808 95615.859375 359.222687 19743.173828 368.148438 57330.238281 369.16925 647495.375 387.179474 925250.6875 387.230438 32705.25 401.196625 25620.634766 405.190308 278377.40625 413.174164 62989.910156 421.198059 29786.210938 429.187836 31862.419922 431.185242 251722.75 447.202759 42782.640625 449.194733 345798.8125 467.204712 27051.542969 473.193512 105540.046875 491.205536 271170.09375 509.216461 2784609.75 551.22937 33077.007812 569.234741 89789.0625 572.261658 47654.542969 655.254333 96424.726562 944.94873 24180.171875 1211.666138 26315.466797 1326.938354 24548.347656 END IONS BEGIN IONS PEPMASS=325.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CHAMISSONOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CHAMISSONOLIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)O)C(=C)C(=O)O2 INCHI="InChI=1S/C17H24O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7,10-15,19-20H,2,5-6H2,1,3-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427911 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427911 SCANS=478 60.778347 70274.726562 62.462582 29756.730469 68.078239 31255.408203 81.070442 260251.375 85.065384 61688.480469 91.054634 57194.429688 93.070312 157722.875 95.085899 80874.820312 96.866684 40681.519531 97.06514 36579.652344 105.070137 130574.929688 107.079865 24690.326172 107.085747 1256838.625 107.096687 35112.03125 109.064415 35319.859375 109.101418 1106833.75 118.557983 30506.640625 119.085709 119794.195312 121.065094 50639.015625 121.101112 87349.960938 123.044617 51144.550781 123.116714 45013.167969 128.693558 32277.972656 129.069733 56820.554688 131.085236 235708.65625 133.101105 3050368.0 135.080292 92915.5 135.116959 72190.5 137.059814 73504.5625 137.925293 32857.40625 141.069412 37250.632812 143.085236 488525.90625 145.064758 91238.984375 145.101074 175797.703125 147.11676 116606.484375 149.059052 76726.34375 149.095215 32399.09375 151.111481 505445.375 155.085281 74586.46875 157.101074 355385.0 159.080261 138038.5 159.116608 254030.609375 161.09584 155083.15625 163.075516 67613.601562 167.070221 41630.6875 169.101288 88487.460938 171.080154 52993.898438 171.115982 47935.144531 173.05957 143912.4375 173.096222 72316.171875 173.132233 470711.46875 175.075333 46632.257812 175.111313 88462.9375 175.147385 44007.796875 177.090652 77957.023438 179.395584 34160.179688 181.100906 45766.722656 183.116669 1570574.125 185.09549 39128.164062 185.132538 216712.8125 187.075302 232640.203125 187.111053 328688.1875 189.090958 253134.625 193.101562 80150.109375 201.089569 41208.679688 201.127121 1901081.125 203.106537 156592.015625 203.142868 59004.773438 205.122284 271516.71875 211.111404 868308.6875 216.560547 32220.271484 219.13768 609609.4375 229.121994 4136687.0 247.132446 2279375.0 265.143646 237822.75 325.060822 45056.46875 END IONS BEGIN IONS PEPMASS=348.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CHELERYTHRINE_CHLORIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CHELERYTHRINE M+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C[N+]1=C2C(C=CC3=CC4=C(OCO4)C=C32)=C5C=CC(OC)=C(OC)C5=C1 INCHI="InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427912 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427912 SCANS=590 54.857983 4422366.5 59.786072 4218393.0 75.787476 4131477.0 87.030006 17300202.0 141.586655 4388889.5 146.534027 4224033.5 216.648438 4341426.5 275.486206 4435567.0 283.275299 4926794.5 290.081299 10169328.0 304.096588 36070216.0 315.089722 11213143.0 318.07431 22592558.0 332.090912 47812404.0 333.098877 223645520.0 348.006744 9181524.0 348.033875 20118280.0 348.05304 15926131.0 348.122345 3557661952.0 348.212189 20360848.0 360.899567 4292645.0 END IONS BEGIN IONS PEPMASS=320.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CHELERYTHRINE_CHLORIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COPTISINE M+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6 INCHI="InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427913 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427913 SCANS=572 66.974762 3217199.75 72.636902 3394625.5 85.236351 3150068.0 87.029915 13851838.0 88.057632 3540406.0 92.345352 3465721.0 96.863747 4424206.0 105.982018 3240524.0 109.370071 3428944.0 109.860474 3217921.75 110.887291 4157930.25 117.108711 3183204.75 128.559265 4154289.0 136.884583 3793729.75 163.318588 3536963.5 168.653229 3476154.75 232.501358 3809093.0 290.079163 6338903.5 304.097321 25717266.0 317.105499 4864556.5 318.075348 18455452.0 332.090027 51848144.0 333.066467 3341017.75 333.098785 180633216.0 348.122314 3081524224.0 348.210754 17416846.0 END IONS BEGIN IONS PEPMASS=295.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CINCHONINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CINCHONINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O INCHI="InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427914 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427914 SCANS=632 55.055443 5591581.5 57.002186 5134333.5 63.591457 5474569.5 67.054886 9783541.0 72.728592 5148237.0 73.794327 21442246.0 79.054802 7234026.5 81.070343 17519016.0 110.096817 12032785.0 124.112267 5677335.0 130.064972 11994837.0 134.096344 11973842.0 142.064957 8882750.0 156.080368 12062597.0 166.064194 5715389.5 168.080444 21023404.0 197.106766 6387917.5 223.121277 7599539.5 234.127945 17674290.0 241.780273 5264612.0 246.125717 7753340.5 267.184296 6516259.5 274.215393 4926285.0 277.169586 197512736.0 295.110107 56875068.0 295.124725 38784532.0 295.17984 8572428800.0 295.23407 51654120.0 295.249695 47245976.0 END IONS BEGIN IONS PEPMASS=179.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CONIFERALDEHYDE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CONIFERALDEHYDE2 M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)C=CC=O)O INCHI="InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427915 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427915 SCANS=423 55.018696 1651754.375 55.021416 64898.839844 55.644329 40555.445312 61.011494 444319.625 61.569939 64781.644531 91.054756 117583.359375 93.786682 37135.59375 95.049545 107479.648438 96.866127 61473.171875 98.591972 38579.539062 101.003456 329609.21875 105.070175 415004.375 115.054283 64901.761719 119.04921 750804.25 123.043983 222250.234375 123.080406 41493.996094 133.056839 27216.861328 133.064697 1136270.125 134.9561 564851.3125 137.059616 72746.414062 146.036346 85871.859375 147.043884 8033754.0 150.950836 232478.390625 151.075272 151982.65625 152.966888 91920.84375 155.954056 54372.101562 161.059494 5787016.0 164.046158 59477.835938 178.946259 105598.492188 179.037811 60583.511719 179.070068 12741634.0 179.103149 89564.820312 END IONS BEGIN IONS PEPMASS=368.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CORYNOLINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CORYNOLINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI="InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427916 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427916 SCANS=614 50.645565 4090663.0 51.70993 4204827.5 55.605957 4107222.5 57.948315 4367659.5 58.385773 4638459.5 88.028076 5155400.0 92.035957 17736102.0 96.864716 6370859.0 118.992027 4914102.0 135.043915 125695040.0 149.058807 10839016.0 161.057693 5360066.5 163.038513 42847204.0 175.075058 46093372.0 177.054306 206489920.0 177.069885 10110481.0 187.075653 26038028.0 190.085205 5336789.5 248.241898 5068422.0 258.839569 5453075.0 259.073303 6471356.0 261.091309 34917572.0 267.063904 10148064.0 279.101013 6507894.0 289.084991 292860032.0 293.080414 22320188.0 304.072479 16532097.0 307.095978 15364427.0 309.112091 43127316.0 319.095734 477304320.0 321.110535 45366096.0 337.10611 676531136.0 350.13797 126026704.0 357.970734 5705555.5 368.053406 19771396.0 368.148438 2993249280.0 368.222565 13381422.0 368.245453 20981750.0 END IONS BEGIN IONS PEPMASS=233.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/COSTUNOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COSTUNOLIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C INCHI="InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427917 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427917 SCANS=471 57.070484 103630.84375 58.979313 80138.828125 60.71423 77363.3125 60.949718 139721.1875 64.054131 75591.617188 67.993172 76542.976562 79.054695 163645.71875 81.070457 1308593.0 83.085999 138658.40625 91.054848 82304.5 93.070366 505223.5625 95.085968 1094738.875 97.101547 165368.28125 105.070168 878026.4375 107.085678 773802.5 109.101257 581890.5 112.66629 74931.351562 117.069794 108864.632812 119.049599 87189.359375 119.08519 460091.125 121.101151 412583.15625 123.080566 97847.53125 125.059563 307292.34375 131.085403 774393.25 133.101151 554247.5625 135.080261 139014.0 135.116623 133984.828125 137.05954 419264.09375 139.075089 442104.03125 144.092728 86363.101562 145.101013 1166462.125 147.116867 525718.1875 149.059052 103007.671875 149.133072 80850.375 151.075317 407892.84375 153.586136 89584.179688 155.085434 241322.515625 157.100845 86757.671875 159.080063 286275.78125 159.116348 884144.6875 161.131943 968822.5 163.075134 375158.5625 165.091232 102100.367188 169.101028 121014.710938 171.116119 83437.65625 173.095856 316903.96875 177.090775 1598856.375 177.980698 89133.890625 187.113083 402286.375 187.147858 11974577.0 189.1633 249194.203125 191.106873 389145.34375 193.935562 75923.6875 197.13208 1079831.625 205.123703 105270.53125 205.158325 793493.0 211.582932 76518.273438 215.12117 134397.09375 215.142746 4738349.5 215.163895 118822.507812 225.821457 93611.617188 233.153229 10410142.0 END IONS BEGIN IONS PEPMASS=635.326 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CUCURBITACIN_E.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CUCURBITACIN E M+DMSO+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(OC(C)(/C=C/C(C(C1C(O)CC2(C)C1(C)CC(C3(C)C2CC=C4C3C=C(O)C(C4(C)C)=O)=O)(O)C)=O)C)=O INCHI="InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427918 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427918 SCANS=508 51.252022 71738.609375 52.948387 58206.382812 53.253147 127173.242188 60.783096 126279.0 67.05497 56366.46875 79.021782 693856.125 83.049675 58673.074219 89.78933 57883.84375 93.947418 62186.617188 95.049591 653752.9375 96.864334 92754.195312 97.065277 410909.6875 107.085373 90638.1875 109.840767 59761.824219 111.080589 262846.40625 123.080711 115989.898438 137.096237 151020.921875 139.075043 268686.96875 146.996124 55089.972656 159.117737 61437.59375 161.095673 394959.8125 163.11142 118726.226562 165.090897 240516.0 173.096222 70217.960938 175.11116 88666.078125 175.48082 64722.871094 177.12738 95432.054688 187.111008 157562.28125 191.106613 141071.34375 203.333496 65066.03125 205.120361 104912.273438 231.173248 73936.640625 257.154602 78062.273438 297.184387 350297.5625 299.165039 73410.96875 299.199036 146428.53125 315.194336 376879.40625 323.199951 208310.1875 339.194061 82748.992188 341.210693 357125.21875 365.213226 72037.3125 401.241119 89200.890625 417.242645 124132.742188 419.256165 152140.390625 437.272003 97513.429688 443.258179 84570.15625 455.277588 153858.4375 461.267792 998414.625 479.278442 2312369.25 497.288727 1564211.375 497.358765 130250.6875 602.450256 70097.476562 635.153809 86070.070312 END IONS BEGIN IONS PEPMASS=574.338 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CUCURBITACIN_E.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CUCURBITACIN E M+NH4 PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(OC(C)(/C=C/C(C(C1C(O)CC2(C)C1(C)CC(C3(C)C2CC=C4C3C=C(O)C(C4(C)C)=O)=O)(O)C)=O)C)=O INCHI="InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427919 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427919 SCANS=582 53.251167 27193.095703 53.253311 59083.875 55.254593 110787.242188 55.42791 23785.755859 70.080093 24503.701172 83.049568 23459.671875 84.819572 25075.353516 95.049477 211220.25 95.186409 27147.541016 97.065308 159422.234375 105.7155 22808.9375 107.085655 38327.269531 109.101379 41955.925781 111.080582 318271.96875 115.075531 44645.972656 116.281204 25714.222656 123.080589 81761.796875 124.375099 24998.892578 135.080551 38123.652344 137.095947 38105.964844 139.075317 423460.75 145.101639 25724.916016 147.079803 43567.726562 149.095978 67338.601562 151.07518 52352.828125 151.111282 26276.738281 159.116379 39143.707031 161.096008 147618.171875 163.111404 34886.554688 165.090698 236293.09375 166.854172 24127.833984 172.549286 23515.935547 175.111374 107137.382812 177.834274 27096.322266 179.106522 54715.296875 187.111176 106470.671875 189.127228 27869.199219 191.106064 39139.925781 191.935852 25342.59375 203.106537 65883.273438 203.143158 36467.71875 205.12149 61970.675781 215.106842 43896.96875 215.142654 47080.214844 219.137329 48130.761719 221.116653 56824.40625 257.153351 36182.417969 273.183136 33138.535156 279.174255 35421.667969 281.151794 42906.917969 295.166565 54219.476562 297.184296 247698.390625 299.164948 49406.621094 299.199341 60309.503906 311.19812 30817.990234 313.178741 60763.792969 315.19519 255535.4375 323.164429 42753.824219 323.199585 95643.320312 325.178894 69079.070312 333.205872 160162.859375 339.192993 122388.585938 341.173615 61135.925781 341.210724 208334.78125 343.188507 90494.03125 355.189606 26447.246094 357.204102 43365.699219 367.189087 209126.359375 383.221588 93288.367188 385.199585 396278.375 401.235077 80775.53125 419.258148 62170.878906 433.271484 41977.226562 437.266693 81001.554688 443.256317 62964.085938 455.279083 234447.875 461.267578 395453.84375 479.278381 1274195.375 479.34906 36688.390625 497.289154 2214731.5 497.344696 40887.464844 END IONS BEGIN IONS PEPMASS=491.373 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CYCLOASTRAGENOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CYCLOASTRAGENOL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C INCHI="InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427920 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427920 SCANS=450 52.689587 17162.246094 57.3074 15556.879883 61.291454 19899.408203 61.294342 29450.341797 71.049904 116391.953125 81.070572 34084.875 83.085945 33894.421875 85.065369 25665.998047 95.085899 48004.941406 97.101501 115966.351562 100.472496 18826.978516 102.221649 17179.283203 107.085876 168611.390625 109.101692 100158.429688 119.085892 22039.496094 121.101555 26235.115234 123.117081 141547.78125 125.086739 22120.947266 125.096146 602052.875 127.111603 146749.59375 133.100952 37945.765625 141.127121 58000.761719 143.106522 1681376.75 145.101685 27343.736328 147.116425 46049.210938 159.116501 42944.191406 171.11673 42223.984375 173.132202 39316.128906 175.148849 24005.667969 185.131927 50956.089844 187.147827 40278.234375 199.148514 30134.964844 201.164032 30113.042969 203.143875 29385.890625 213.162888 21497.15625 215.178558 59162.777344 217.158066 26748.755859 227.177948 23693.488281 233.189789 35661.039062 253.194702 29088.898438 271.204559 20496.933594 297.220581 43943.734375 315.230133 31633.322266 339.264801 20573.226562 351.268036 22824.423828 419.329224 139310.65625 437.34024 215138.265625 455.350189 30116.505859 480.099304 20149.158203 END IONS BEGIN IONS PEPMASS=473.362 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CYCLOASTRAGENOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CYCLOASTRAGENOL M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C INCHI="InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427921 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427921 SCANS=478 69.070396 53681.679688 71.049812 171123.78125 81.070641 64904.527344 83.086258 68543.8125 85.065422 73774.382812 90.428444 47084.566406 95.08593 158064.890625 96.867653 268688.375 97.10144 205702.3125 99.080902 55103.539062 100.247253 42166.191406 105.070076 72612.257812 107.085899 366457.4375 109.101425 509146.53125 119.085747 79537.96875 121.101234 82045.40625 123.116905 716649.5 125.096214 1407201.25 127.111725 403869.0 135.116638 139024.6875 139.345993 46019.371094 141.127213 165835.734375 143.106537 5685470.5 143.115921 98312.664062 145.10025 65084.410156 147.116547 219437.296875 149.132156 73506.28125 151.111435 45237.65625 157.099686 83160.226562 159.116516 150220.90625 161.132339 98046.09375 167.142456 48438.746094 169.100616 52776.769531 171.116348 120542.140625 173.131943 172456.359375 175.146805 54751.03125 177.126801 61561.378906 183.118393 48191.046875 185.131805 168006.515625 187.147583 122062.351562 197.132263 58944.835938 199.147949 87541.664062 201.163101 141521.953125 203.141724 94638.34375 211.147232 73283.429688 215.179123 198306.0625 217.158981 85719.9375 219.173203 52339.464844 227.179062 82037.125 233.189072 107444.195312 243.174591 76544.617188 251.05867 48073.824219 251.179581 84579.429688 253.194733 126970.210938 260.50589 48943.027344 263.18219 49680.5 271.202881 57005.996094 279.209839 101292.226562 297.221039 128384.085938 315.230927 66689.648438 333.253296 55988.453125 351.267181 51050.6875 370.177704 50162.941406 419.331238 621135.875 437.34137 1101733.75 455.352386 228255.421875 473.361389 131662.34375 END IONS BEGIN IONS PEPMASS=981.739 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/CYCLOASTRAGENOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CYCLOASTRAGENOL 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C INCHI="InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427922 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427922 SCANS=546 69.034157 579406.8125 69.067108 78286.828125 69.070618 236144.0 71.049744 2240882.75 73.065392 409814.4375 75.602501 87873.203125 76.814575 71717.21875 79.054764 182021.296875 81.07048 443029.78125 83.049652 267041.6875 83.085953 737864.0 85.065193 1061679.0 92.54126 85595.859375 95.085831 638791.8125 96.864563 84499.460938 97.095238 110415.039062 97.101555 2332359.75 97.106812 70460.054688 105.070282 106971.8125 107.085724 4026829.0 107.093102 146831.484375 109.10128 1913854.375 119.085533 274116.1875 121.101166 528801.125 123.116913 2852012.5 123.12587 164611.6875 125.096092 14548039.0 127.111649 2372278.0 131.086166 84628.171875 133.100845 269348.96875 135.11676 191005.15625 136.177139 74861.625 137.131897 122182.914062 139.11171 213992.453125 141.127182 1053190.625 143.083038 363647.53125 143.088379 354228.1875 143.106461 66378384.0 143.129608 449806.71875 145.101013 367020.75 147.116669 632193.8125 149.132538 300468.9375 151.111801 140204.3125 157.10112 200160.953125 159.116516 340265.875 161.132248 467906.8125 163.147705 268370.625 165.126953 192418.8125 169.100769 278727.5625 169.122391 252142.34375 171.116974 338036.71875 172.403732 85030.835938 173.131912 540638.0625 175.111481 92023.429688 175.147614 265897.0 177.127014 364864.4375 179.142197 143886.578125 183.11673 310231.9375 185.132217 879660.125 187.147675 658530.6875 189.126816 173381.4375 189.163239 265471.5 191.142776 103037.257812 191.178162 102220.015625 193.15979 113233.226562 195.11702 136094.328125 197.131989 311576.6875 199.147369 499480.5625 201.127396 130642.726562 201.163162 606335.5 203.143234 463069.03125 203.178864 260336.953125 205.157074 173463.90625 205.195206 128594.734375 207.174835 90100.726562 211.147949 312668.03125 213.163452 384326.875 215.144531 127934.90625 215.178879 1123997.375 217.158875 458404.40625 219.174149 317395.78125 221.189499 236807.9375 223.148529 138733.34375 225.163315 376103.90625 227.142426 91948.398438 227.179047 588659.1875 229.159119 206043.4375 229.195328 168334.1875 231.174438 122547.460938 233.189514 747037.875 235.204132 89915.5 237.163223 340709.40625 237.184586 137168.578125 239.178879 282341.96875 241.194977 234866.1875 243.174332 426585.4375 245.189072 408134.09375 251.179031 306987.96875 253.194427 775544.75 255.173996 156080.171875 257.189026 237225.125 259.205353 227812.15625 261.220245 98819.179688 263.177582 97601.351562 265.194916 190795.359375 267.210022 176073.90625 269.189758 240765.84375 269.223236 86477.078125 271.205597 399125.5 273.22052 147812.296875 279.210419 322946.84375 283.205597 225007.75 291.20871 130450.296875 293.22464 386962.34375 295.205811 130342.703125 295.23999 144452.390625 297.220978 835468.625 309.220551 181116.015625 311.236694 778168.125 313.251038 180026.0625 315.230988 767337.6875 317.225555 126088.84375 321.258667 183339.40625 329.247437 444543.625 333.252502 337224.40625 339.267303 136659.0625 347.270691 108814.304688 349.251404 124116.882812 351.266724 303895.53125 361.446594 82558.945312 363.268585 239785.828125 369.27774 116507.226562 377.283295 131421.578125 379.298645 103704.78125 393.313965 213985.8125 401.319916 811218.75 407.331299 217309.6875 409.347046 275221.53125 411.324585 176954.078125 419.271454 174563.234375 419.329956 5898094.0 437.34079 11214021.0 455.351257 3117335.75 473.364227 427502.8125 END IONS BEGIN IONS PEPMASS=255.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DAIDZEIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DAIDZEIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427923 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427923 SCANS=675 52.608353 1042519.0 63.765976 2222803.0 68.758858 1007827.875 96.862961 1147627.125 139.482574 1231305.125 199.075424 1526831.375 202.606766 980201.75 210.160492 1065928.5 222.891373 947899.1875 255.009537 5322245.5 255.064667 746856256.0 255.109192 2229799.75 255.120331 6034400.0 END IONS BEGIN IONS PEPMASS=509.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DAIDZEIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DAIDZEIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O INCHI="InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427924 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427924 SCANS=534 50.652374 25427.578125 59.920147 28582.236328 61.298386 24343.582031 61.618717 21889.193359 104.944237 26980.591797 255.064774 1313935.75 295.969513 24990.113281 361.349701 26958.833984 471.531799 29934.736328 502.182648 29395.1875 509.485657 47000.0 END IONS BEGIN IONS PEPMASS=417.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DAIDZIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DAIDZIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427925 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427925 SCANS=525 60.767136 301488.4375 60.769596 408044.1875 63.766094 573759.75 96.864349 385981.28125 116.950195 358096.4375 131.685745 279557.09375 157.963181 278111.46875 255.009491 1486646.375 255.064713 175315392.0 266.612946 311520.15625 294.491333 344813.6875 297.096344 355222.84375 END IONS BEGIN IONS PEPMASS=833.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DAIDZIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DAIDZIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427926 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427926 SCANS=546 63.7659 109616.445312 68.443153 54863.238281 71.408806 51281.347656 83.056198 50008.144531 110.50589 54316.539062 140.915863 61687.195312 237.079269 62162.234375 255.009506 225805.828125 255.064728 32002638.0 255.1091 177764.984375 255.120193 247461.28125 356.072113 64108.21875 395.149963 55608.511719 417.117401 1071918.0 540.901794 59448.335938 816.360107 74031.414062 END IONS BEGIN IONS PEPMASS=843.455 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DIGITOXIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DIGITOXIN M+DMSO+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O INCHI="InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427927 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427927 SCANS=495 60.627167 52723.488281 60.761429 143857.078125 61.011349 169797.625 63.998482 390094.5625 67.054977 379187.3125 69.03421 980536.6875 69.07061 285144.65625 79.021774 6957684.0 79.05471 781206.4375 95.049538 2167824.5 97.065132 26170650.0 111.044289 141164.171875 113.05986 4002410.0 115.075256 122617.28125 129.054642 96631.65625 131.070175 2890411.25 135.116486 68490.929688 147.064957 1039528.6875 170.31897 54782.132812 225.112671 207519.609375 243.120895 257869.15625 284.96994 63963.175781 333.158905 64593.308594 339.231537 770113.5 357.240997 362722.21875 360.649811 67535.242188 363.403046 59109.636719 375.251984 1185431.25 375.300323 63518.851562 433.281769 57346.300781 451.285736 58060.59375 469.296417 69735.921875 487.302856 257781.0 723.003174 59360.492188 END IONS BEGIN IONS PEPMASS=789.39 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/DULCOSIDE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=DULCOSIDE A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)O)O)O)O INCHI="InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427928 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427928 SCANS=484 55.054844 29390.216797 57.034306 104674.007812 61.029144 28764.886719 63.995781 25182.521484 65.40107 26458.708984 67.192345 26667.3125 69.034126 62581.546875 71.049789 602654.125 75.044548 220219.21875 83.049622 587079.75 84.763031 26318.4375 85.028862 2812506.5 85.033012 40495.863281 85.034225 45155.320312 87.044197 54363.476562 87.368584 31118.439453 91.039467 41225.917969 96.866936 178348.703125 97.028503 147554.984375 99.044189 62711.742188 103.039078 108707.984375 107.085571 29982.251953 109.028534 63556.6875 111.044189 676046.8125 112.997849 28521.34375 127.030045 35643.882812 127.038979 531215.625 129.05452 3074964.75 129.062485 49778.277344 133.047562 25084.886719 145.049347 743229.1875 147.064911 1895849.0 147.074875 37496.421875 163.059555 363875.875 165.075333 84036.460938 169.049789 33571.082031 169.727524 28503.572266 187.767441 33944.605469 192.940811 27927.337891 225.074173 44353.558594 226.549026 28563.761719 237.075745 133666.46875 255.085251 393104.125 255.209091 43964.578125 273.096344 253071.59375 273.220459 171634.59375 301.216064 183908.78125 309.11731 309809.71875 319.226044 1528197.375 319.263428 68520.578125 347.222504 56757.28125 359.217316 80774.703125 365.247253 107008.734375 377.230835 112666.890625 385.236359 289714.40625 393.241089 104480.945312 397.236694 56580.449219 401.270477 37386.84375 411.252441 507851.5 415.248596 35540.21875 427.246216 71539.335938 429.263245 383756.03125 447.274658 254661.375 463.268494 63214.855469 465.28363 1004712.0625 481.278992 70479.585938 627.957642 35822.679688 671.655212 34219.039062 END IONS BEGIN IONS PEPMASS=481.316 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ECDYSONE_BETA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="ECDYSONE, BETA" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O INCHI="InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427929 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427929 SCANS=472 59.001461 49596.769531 60.665676 49652.785156 69.070587 898698.125 72.034218 53759.539062 72.093109 53742.839844 81.07045 780888.125 93.070389 150772.5625 95.049538 54711.847656 95.085701 153398.0625 96.862457 170555.4375 96.869286 201073.703125 97.065186 644044.6875 97.101448 110079.296875 99.074677 111460.554688 99.08078 1498747.375 105.070427 76619.664062 107.085968 597560.375 109.101379 247254.28125 109.507996 48728.589844 111.080513 73617.296875 119.085335 81639.148438 121.064957 94768.710938 121.100876 79280.53125 123.080536 325441.1875 123.116936 151262.859375 125.096176 1450727.0 125.410454 52376.902344 127.111816 814024.25 131.085464 86524.335938 133.101089 88526.820312 135.081253 87745.945312 135.116623 228531.96875 136.181244 53782.484375 137.132538 81354.554688 139.111664 81017.921875 143.085373 53174.664062 143.106674 671603.8125 145.100906 91482.476562 147.079865 72874.65625 147.116379 255882.84375 149.096115 72237.5625 149.132217 156934.265625 151.148788 62020.058594 155.069717 55512.28125 159.11647 126826.226562 161.096222 95239.398438 161.13269 137197.921875 165.127243 5943738.5 165.1418 93931.609375 171.080368 156009.421875 171.118851 59553.726562 173.095718 440117.875 175.112076 58349.007812 175.147858 73728.296875 177.127304 273165.8125 179.143158 269142.71875 183.116409 68526.429688 185.132401 71999.5 187.112213 302533.84375 189.090912 195060.234375 189.125534 65233.664062 191.105911 301002.375 195.137573 188440.09375 197.131989 64685.453125 199.111084 85894.046875 203.143097 87745.070312 205.122025 124684.421875 209.115616 64369.605469 213.127136 97858.84375 215.141617 168970.09375 219.13826 109281.96875 219.173447 123566.421875 225.126846 79333.804688 231.137451 195803.3125 231.174759 70089.007812 233.154129 152400.171875 237.162842 77617.195312 239.179092 76777.765625 243.173126 57887.074219 245.153549 65112.429688 247.13266 209963.953125 249.146912 515162.0 249.184906 123256.726562 255.174026 192944.9375 265.15863 520026.375 267.173828 179837.25 267.207458 53142.097656 269.190521 56423.976562 277.196564 76671.492188 283.168945 1049462.75 285.184204 365449.875 293.18985 164335.28125 295.205292 606891.3125 299.162598 118312.492188 301.179382 1228268.125 301.213196 68061.40625 303.195007 992003.9375 311.200714 298748.15625 313.215729 536281.5 319.189728 940861.9375 323.199158 118548.945312 329.210693 437098.375 331.227173 470435.71875 335.200745 233042.390625 339.194946 165884.140625 341.211212 195432.046875 347.221466 409624.78125 353.210541 620530.0 357.204926 209742.875 359.221191 160716.296875 363.267792 79251.28125 371.221161 6483588.0 373.253387 127393.773438 377.231598 194811.03125 381.276855 136518.109375 385.279388 65960.8125 391.215088 98542.96875 391.262512 749432.5 409.273376 1949954.0 427.223846 100881.75 427.283875 4293710.5 427.344635 94221.726562 445.294373 8795562.0 463.305115 703344.25 END IONS BEGIN IONS PEPMASS=463.305 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ECDYSONE_BETA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="ECDYSONE, BETA" M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O INCHI="InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427930 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427930 SCANS=690 51.478252 55344.019531 56.745098 39868.019531 57.791969 48457.988281 59.535473 47253.535156 69.020126 47326.367188 69.070564 178913.28125 75.294205 97166.617188 77.484184 44041.359375 81.070465 2017696.5 93.069763 51050.589844 94.414169 49397.195312 95.085808 88734.234375 96.867821 46299.910156 97.065262 124594.914062 98.409431 44917.769531 99.080818 5629144.0 107.085762 211815.953125 109.101456 887070.875 117.090866 71592.679688 123.080544 69558.6875 123.117065 64782.058594 125.096191 2188987.75 125.103035 36620.316406 125.105675 76921.695312 127.102997 80944.34375 127.111748 867075.6875 133.101257 45574.824219 135.116364 60823.398438 143.106552 2049612.625 143.117783 105628.039062 145.100739 102192.179688 147.116653 55390.847656 157.100449 56229.128906 163.148651 56204.398438 165.127304 511078.65625 171.079773 64604.726562 171.116852 52581.367188 171.288635 49762.589844 173.095566 101137.257812 181.100952 67994.320312 183.116669 87245.234375 189.091034 66187.648438 191.106171 87733.320312 195.116165 96381.625 197.097672 47161.1875 197.132187 82844.4375 207.101456 146827.390625 207.118011 77436.882812 209.11586 56037.050781 213.12767 125154.648438 219.173935 98478.40625 221.131805 150625.90625 223.062195 64971.914062 223.111481 87948.539062 223.147842 59287.121094 225.127304 77763.039062 227.141922 74893.96875 231.138306 41488.6875 235.147552 127044.34375 237.163223 100472.75 239.142761 97047.695312 247.148743 135129.953125 249.147095 77664.007812 251.143402 84592.890625 253.157089 52892.179688 253.194702 241170.34375 255.173782 118628.867188 263.143158 94714.148438 263.180084 111496.820312 265.158722 461828.9375 267.174805 134869.640625 281.153259 125895.210938 281.18811 46261.109375 283.169037 1731834.25 283.200836 92904.445312 285.184418 279686.03125 287.163879 58760.300781 289.195068 166249.09375 291.174408 170723.609375 293.190552 118699.179688 295.168762 45229.476562 295.204041 107615.539062 299.163635 1158846.375 300.171173 77389.992188 301.110016 106838.296875 301.123932 73421.679688 301.179382 19292536.0 301.249725 105120.46875 302.187347 67010.578125 303.195007 2066437.75 305.192413 62410.0 311.199463 244731.546875 313.180206 67995.546875 313.215302 102050.914062 314.180725 50594.023438 317.190521 232537.703125 319.189941 60937.304688 323.19928 97609.546875 323.236786 88543.539062 325.179291 143194.578125 327.19516 234961.796875 329.210907 2083812.625 329.250946 91369.84375 331.22641 162060.6875 335.19928 487142.53125 335.236603 66621.820312 341.210419 123502.132812 345.2565 79749.507812 353.21051 1381658.625 354.220123 101802.75 371.221313 336389.28125 373.25238 247180.0 391.262909 442559.625 409.273163 5927012.5 427.224152 58076.660156 427.283813 3221388.0 445.294739 1372652.5 462.708801 47210.054688 463.30542 1070544.0 END IONS BEGIN IONS PEPMASS=445.295 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ECDYSONE_BETA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="ECDYSONE, BETA" M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O INCHI="InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427931 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427931 SCANS=425 52.670021 22444.773438 59.790272 84817.914062 61.8284 21814.787109 66.134567 25066.451172 69.070549 302547.1875 73.047409 222140.984375 81.070419 200063.96875 91.057938 102248.65625 95.049423 34335.285156 95.085945 36948.675781 96.864105 58306.199219 97.065208 283747.65625 97.101555 36108.46875 99.080849 617645.4375 107.085632 131016.40625 108.011566 23925.578125 109.065361 30048.712891 109.101204 130131.398438 111.080589 27789.390625 113.096703 32725.351562 115.07502 34353.726562 116.142471 23206.341797 121.065132 31912.628906 121.101357 33141.84375 123.080544 171302.828125 123.117203 68001.710938 125.096169 225218.234375 127.112061 220860.46875 135.116394 41115.8125 137.133301 30765.505859 139.111252 26220.162109 147.116653 87104.382812 149.045181 105546.28125 149.132614 61548.152344 161.096115 29356.320312 161.131348 31228.210938 165.112854 55349.875 165.127258 2150126.75 167.054855 126783.320312 169.101135 30604.099609 171.080734 32448.693359 173.09584 79809.726562 173.132248 49329.308594 175.14859 29904.916016 177.126862 35837.5625 179.143524 121456.015625 187.111526 50926.171875 191.106308 152632.6875 193.158524 36781.546875 195.626343 26836.779297 203.142548 31290.728516 209.117477 29327.533203 213.127472 59995.777344 215.142746 79516.765625 219.173737 30123.363281 225.04361 41859.023438 225.126373 36604.292969 231.136139 42964.921875 247.133118 91391.90625 249.147568 286502.25 253.159073 51145.480469 253.192642 35852.027344 255.174255 122290.609375 265.133362 28541.314453 265.157654 152269.734375 267.175873 29627.601562 267.213013 29158.699219 279.158417 36893.332031 283.168671 316134.34375 285.183594 54132.746094 293.190033 60778.417969 295.205688 188276.109375 299.163879 71117.5 299.198975 35285.226562 301.151764 20654.789062 301.17923 1397770.125 301.214172 55750.492188 303.195251 103466.546875 307.204407 34259.804688 311.200958 122029.53125 313.215057 238064.375 317.214355 26549.822266 319.188965 214216.484375 323.200409 72640.023438 329.210022 415958.15625 331.226166 384761.1875 333.220581 31717.195312 335.200562 141826.328125 335.234741 36819.132812 339.199585 30360.539062 341.016449 116879.8125 341.210327 60448.34375 343.224854 30398.152344 347.221436 160721.859375 351.231628 54059.960938 353.21106 347904.28125 357.206329 61465.230469 359.02774 627195.0 359.223114 40717.011719 371.221283 3757643.25 373.252747 80312.335938 391.26239 279415.53125 401.351044 28017.849609 409.272827 988645.5 409.326355 56520.828125 427.283813 2516867.5 445.294342 5863768.5 END IONS BEGIN IONS PEPMASS=961.625 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ECDYSONE_BETA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="ECDYSONE, BETA" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O INCHI="InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427932 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427932 SCANS=508 69.070763 67166.070312 77.477242 56001.816406 81.066185 60385.574219 81.070335 313887.0625 96.865082 156782.0 97.065559 67178.8125 99.080757 1251805.375 105.158295 55596.554688 105.669624 50361.628906 109.101471 119446.304688 122.331421 59756.664062 125.096123 451517.96875 127.111664 418881.71875 143.095749 84313.359375 143.106552 1194384.625 165.126816 571512.0 179.142471 111230.101562 206.498444 65732.34375 247.130234 64820.695312 261.147125 60571.503906 265.158875 81159.796875 283.168457 403996.25 285.185089 118332.03125 292.415344 78659.296875 295.202576 67900.640625 299.162933 297957.90625 301.179382 6905610.5 303.195007 2115402.0 311.200012 102013.203125 313.215302 168172.03125 319.190674 169351.4375 329.210449 988301.25 331.22525 99879.679688 335.201508 183550.96875 341.212402 102191.898438 347.220978 1025977.0 353.210602 1011871.1875 371.221283 3360551.5 373.250702 74527.382812 391.262268 304393.03125 409.273132 4006516.0 427.283936 8182703.0 445.294556 7039430.0 463.304932 5076453.0 481.313477 277028.9375 516.247375 59193.136719 936.124023 61927.40625 END IONS BEGIN IONS PEPMASS=787.266 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ECHINACOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ECHINACOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O INCHI="InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427933 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427933 SCANS=472 60.95042 28395.921875 69.034233 109429.117188 71.049866 311192.34375 78.055214 27794.789062 85.028946 722152.25 87.399948 27974.480469 97.028717 148610.546875 97.700432 33183.472656 107.057457 33167.117188 111.044289 89888.9375 121.343231 30745.048828 127.039154 73089.429688 129.054657 466669.46875 136.531601 31727.980469 137.059738 83183.710938 145.028061 40698.988281 145.049515 63530.140625 147.064911 314769.03125 161.060089 28311.662109 163.010239 104897.484375 163.038834 12524298.0 163.067078 77369.414062 165.05397 77023.382812 179.070068 110499.679688 181.049362 353670.59375 191.905899 29220.220703 203.070694 35858.445312 245.081253 68800.945312 247.096512 119365.125 263.090118 75351.726562 273.075989 43340.179688 291.085693 60317.089844 307.081268 202464.734375 309.095581 145898.765625 325.091492 3243499.75 395.956696 33939.476562 471.150452 49345.058594 734.156128 31956.03125 END IONS BEGIN IONS PEPMASS=443.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPICATECHIN_GALLATE_NEG.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPICATECHIN GALLATE, (-)" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427934 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427934 SCANS=489 53.734978 77489.835938 55.806984 79804.257812 79.060257 97584.171875 123.044151 18038808.0 139.038834 6403418.5 147.043915 381611.21875 151.038818 3073695.25 153.018112 5238751.0 165.054337 1764813.5 167.032928 102657.671875 169.049149 133607.203125 189.054901 95567.648438 231.064453 327562.84375 247.060242 106894.984375 249.076202 126119.632812 255.065567 318730.6875 273.075439 1253007.375 291.085724 2759985.75 445.595642 87251.71875 END IONS BEGIN IONS PEPMASS=885.187 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPICATECHIN_GALLATE_NEG.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPICATECHIN GALLATE, (-)" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427935 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427935 SCANS=515 66.1959 23556.037109 67.597153 24038.363281 82.851738 37584.671875 96.865509 37191.207031 106.422653 28239.794922 120.713509 24060.035156 123.044136 15404504.0 123.062508 114977.507812 123.067924 42193.289062 139.038834 1988371.625 147.043823 94337.78125 151.038834 2162366.0 153.018051 1221214.25 165.054581 285251.6875 202.528107 29921.310547 231.065002 71535.851562 255.064835 121197.804688 273.075348 1247637.0 277.06958 38379.511719 282.555939 31476.001953 291.058258 26338.857422 291.085754 1486751.375 305.066284 48204.652344 317.063049 29175.427734 426.250214 35114.0625 443.095337 58283.953125 608.305359 35339.921875 END IONS BEGIN IONS PEPMASS=291.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPICATECHIN_neg_neg.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPICATECHIN, (-)-" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O INCHI="InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427936 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427936 SCANS=507 60.77589 355126.21875 95.049675 359814.28125 96.866386 237602.140625 123.044205 23185086.0 127.03894 415374.375 139.038895 45227448.0 141.269989 166381.0 147.043991 5301092.0 151.03862 1305423.5 158.372025 184225.515625 161.060471 307785.71875 163.038712 1033745.3125 165.05455 11226661.0 168.215759 154137.1875 168.465897 152333.96875 169.049133 1278056.625 179.070053 379884.0 179.229767 167278.578125 181.049622 733225.4375 189.054947 216092.40625 205.084824 210505.375 207.065094 4481584.0 217.12648 174628.265625 231.064667 402095.40625 245.271942 156779.125 249.075821 1324842.875 258.350952 144415.90625 273.074951 1480593.625 291.085785 4408447.0 291.242462 2012064.25 END IONS BEGIN IONS PEPMASS=459.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPIGALLOCATECHIN_GALLATE_NEG.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN GALLATE, (-)" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427937 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427937 SCANS=483 50.178547 52281.734375 53.003109 61316.40625 60.775341 116190.773438 66.208488 54643.128906 89.930504 59586.8125 94.14975 61339.660156 96.865318 64537.460938 127.039001 119653.578125 139.038818 24972630.0 139.060974 166370.921875 151.038803 4368721.0 153.018066 5059031.0 163.038696 727160.9375 166.430008 59826.828125 167.033203 81017.828125 169.049194 95380.679688 179.070526 126554.039062 181.049423 1157084.375 187.038116 89891.289062 205.049225 882741.4375 229.050064 62159.390625 247.060608 179149.59375 248.197021 78716.296875 253.047379 79635.875 271.060181 217176.28125 275.054657 70340.75 279.112457 62706.171875 289.070282 1684282.0 291.050598 89739.65625 307.081146 634685.1875 393.493134 59669.949219 END IONS BEGIN IONS PEPMASS=917.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPIGALLOCATECHIN_GALLATE_NEG.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN GALLATE, (-)" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI="InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427938 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427938 SCANS=510 68.998062 25682.794922 70.899033 19160.583984 78.111588 22431.375 85.304955 22300.09375 96.863594 24702.310547 117.5839 25461.068359 123.044731 36590.964844 127.038658 25380.644531 139.016342 99899.023438 139.021774 70315.1875 139.038864 15144289.0 139.061005 119071.015625 140.042267 25362.876953 151.038849 3186729.5 153.018112 1220974.0 163.039001 265453.28125 181.049423 287527.9375 187.037323 32730.392578 203.538788 23305.332031 205.049454 140190.4375 229.048218 28481.277344 247.059341 57968.886719 271.06012 132107.625 289.070221 1523305.625 289.103333 47278.644531 307.045013 42101.140625 307.080688 637830.1875 308.212677 27543.935547 321.058929 56704.910156 459.090942 58863.210938 721.58728 26438.652344 826.920288 29314.736328 END IONS BEGIN IONS PEPMASS=307.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EPIGALLOCATECHIN_NEG_NEG.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="EPIGALLOCATECHIN, (-)-" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O INCHI="InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427939 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427939 SCANS=483 53.00301 184041.109375 60.777664 157792.421875 83.988419 103709.382812 85.154938 125770.460938 85.492737 125842.445312 85.828941 132089.59375 91.499893 124198.664062 95.049706 169525.515625 96.863586 146655.0625 112.445381 117230.8125 123.04425 128121.84375 127.039291 226345.765625 135.043381 184530.78125 139.016342 450386.1875 139.038895 60288712.0 139.060959 453448.4375 151.038849 3494952.0 153.054565 345366.59375 163.02858 122825.898438 163.038864 3752258.25 169.049408 2134523.0 177.052841 121147.210938 181.049393 7105261.5 195.065125 506674.5 205.04924 381878.9375 223.060074 1314309.875 239.630447 125362.890625 247.060486 983869.9375 265.071045 332143.5 271.060547 156174.75 289.070312 1023578.5625 307.080658 780997.9375 END IONS BEGIN IONS PEPMASS=443.388 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ERYTHRODIOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ERYTHRODIOL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C INCHI="InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427940 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427940 SCANS=486 55.054939 20113.902344 58.589985 15889.1875 73.671516 16532.777344 81.070488 66595.171875 83.086357 22719.806641 92.53511 16817.984375 93.070137 15347.631836 95.085899 323397.78125 96.867287 21613.248047 97.101707 45961.113281 107.085693 95545.890625 109.101509 293499.5625 111.117088 53393.304688 119.085472 67225.4375 121.101128 207657.34375 123.116928 145383.375 125.096313 52567.242188 126.899696 16844.914062 133.10112 62035.425781 135.116653 160796.578125 137.132492 89131.84375 139.111755 33372.835938 145.101547 22337.291016 147.116608 93940.890625 149.132446 194121.078125 151.148148 32473.90625 159.116333 33751.183594 161.132431 127353.40625 163.147949 347074.25 165.12796 21302.314453 173.132751 25763.695312 175.148148 158036.9375 175.706223 15893.213867 177.163513 303295.90625 177.177597 26355.34375 179.142731 66407.828125 179.178589 19478.246094 185.380234 17007.095703 187.147568 135936.921875 189.163101 176869.78125 191.179138 826679.25 193.158981 30663.697266 201.1633 91392.945312 203.179047 450173.40625 205.194672 154548.359375 207.174255 77553.296875 215.179428 70667.421875 217.17334 20826.021484 217.194717 708402.3125 219.210648 25591.552734 221.189972 190567.890625 229.194824 43837.15625 231.210709 76586.75 233.190338 50694.851562 233.227722 20818.173828 235.205307 272463.0625 243.209503 27817.839844 245.225876 59224.214844 247.204453 34562.996094 247.242004 32282.402344 259.241943 23626.978516 261.222107 20847.699219 263.236023 35493.222656 395.36676 131075.484375 397.382111 33959.964844 407.366608 109298.390625 413.375793 191863.453125 425.32016 24992.517578 425.377014 407989.9375 443.388733 60529.324219 END IONS BEGIN IONS PEPMASS=425.377 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ERYTHRODIOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ERYTHRODIOL M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C INCHI="InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427941 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427941 SCANS=418 69.070679 21157.509766 72.557373 8749.206055 81.070404 103519.484375 83.085777 20962.751953 93.070274 39261.425781 95.085899 369091.25 96.866455 13621.393555 97.101555 45402.832031 105.070267 27134.392578 107.085716 124950.132812 109.101372 276587.15625 111.080505 16703.449219 111.116989 37620.394531 119.085815 65441.796875 121.10125 166456.984375 123.116943 156955.828125 125.096039 42510.054688 125.132782 11134.693359 133.101196 56811.863281 135.116577 134505.53125 137.132401 95651.851562 139.112137 10153.349609 145.101044 25753.792969 147.11676 77780.84375 149.132355 213451.15625 151.148117 31222.738281 159.116379 33126.175781 161.132355 111484.242188 163.14769 199550.046875 165.163742 13188.614258 172.813675 10480.279297 173.13205 25058.585938 175.148102 135673.0625 177.150085 7938.853027 177.163605 240433.828125 179.143082 44543.558594 179.179169 22521.560547 187.147446 31321.447266 188.67247 9798.754883 189.163467 167614.953125 191.143066 12514.083008 191.179138 810743.3125 193.159012 11716.694336 193.195114 23849.421875 201.163635 57744.902344 203.179184 359117.1875 203.198059 20127.207031 205.15657 10384.712891 205.175018 11707.3125 205.194641 298448.4375 205.869415 10017.571289 207.173676 22319.880859 207.209869 10496.038086 215.179047 131406.3125 217.194778 744654.1875 217.216431 15356.75 219.173035 25523.804688 219.21051 32243.267578 221.189545 106235.351562 229.195267 70000.5 231.21051 74765.8125 233.189682 113781.953125 235.205292 186426.34375 243.210464 40792.136719 245.191177 9104.21582 245.2258 70842.84375 247.204788 53890.964844 247.242111 11813.396484 257.226349 51966.253906 259.241852 19822.703125 263.237152 12247.984375 269.224731 14742.295898 271.240448 22172.927734 275.236328 17040.017578 283.240601 20446.732422 297.257721 10323.578125 299.272552 12513.560547 395.365601 14586.863281 397.380829 34228.261719 407.366577 170945.1875 425.377167 435218.4375 END IONS BEGIN IONS PEPMASS=553.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EUPHORBIASTEROID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=EUPHORBIASTEROID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C INCHI="InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427942 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427942 SCANS=652 60.467487 182623.3125 60.768795 276908.21875 69.034126 306478.65625 69.07045 470724.53125 79.054703 269519.125 81.07048 485402.5625 83.049591 390139.5 83.085846 235555.625 91.054573 1307425.5 92.19236 163983.75 93.070419 454240.75 95.085907 1003076.0 96.866638 297896.65625 105.070259 390291.78125 107.049294 539605.6875 107.085693 719961.625 109.064995 320367.75 109.101303 638239.125 119.085526 593247.625 121.101227 573986.3125 123.080147 265721.3125 125.05938 416398.75 125.097076 179094.890625 131.085068 399759.65625 133.100784 526584.9375 135.080078 382901.5625 137.095963 598318.875 143.084595 252149.734375 145.100616 468829.25 147.079712 483403.09375 147.116211 521142.5 149.060135 198677.046875 149.095245 490131.71875 151.111496 238623.21875 157.100998 676921.875 159.080292 873763.8125 159.116241 560977.875 160.087418 198431.375 161.09581 1354439.875 161.131866 242989.984375 167.528061 183403.09375 169.101395 333287.84375 171.079987 251875.390625 171.11615 772200.4375 173.096008 1257120.625 173.132324 1066987.25 175.111298 413375.3125 177.091187 247478.515625 179.106049 192987.28125 181.100327 317872.40625 183.116272 529217.9375 185.095444 346059.59375 185.132019 661958.5625 187.111435 786811.25 189.091003 244546.125 189.127014 681063.6875 191.142548 368256.90625 195.116318 848366.875 197.096207 341844.75 197.131805 472794.46875 199.111954 1007862.3125 199.146942 463721.21875 201.127213 1653473.75 203.106567 324456.84375 209.096008 288068.46875 209.132935 1331341.375 211.112167 953980.9375 211.147507 616103.375 213.127106 1473667.25 213.161713 244893.078125 215.106339 262220.5625 215.142944 281258.21875 217.122391 415603.75 219.117538 204105.28125 223.110718 674467.8125 223.148865 412098.375 225.12674 340653.3125 225.163391 219293.59375 227.10585 387950.53125 227.142639 859294.875 227.177399 229275.328125 237.12674 858584.0625 237.164307 265891.34375 239.142303 603083.6875 241.121857 593971.5625 241.158295 423108.40625 241.194412 624560.0625 251.178726 1987164.5 253.160156 277574.71875 253.192459 312290.375 254.130051 320092.75 255.137436 548908.625 255.173813 482652.59375 257.154114 218430.0 261.162842 245355.21875 264.148926 231357.046875 267.173035 365624.5 269.189026 2328918.75 279.173676 2312582.25 287.199127 258607.0 296.725189 167969.046875 297.184326 3749967.5 315.194489 1710654.375 357.203613 385418.90625 450.110901 205309.078125 END IONS BEGIN IONS PEPMASS=304.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EVODIAMINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=EVODIAMINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 INCHI="InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427943 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427943 SCANS=537 56.418148 930705.875 68.179054 899970.375 76.035423 1587502.875 82.72467 759742.75 92.180725 881337.375 92.415329 783984.8125 96.8619 1361289.375 96.868515 2694440.25 113.071175 817935.375 118.065239 3060439.5 124.258499 864278.6875 134.059952 153818976.0 144.080566 27678812.0 144.091766 1561460.625 161.070724 60994736.0 161.08461 1570762.0 161.090668 1275012.5 171.091431 40160824.0 175.362274 884262.125 223.074112 965269.625 245.870148 841278.5 276.149414 1132894.5 277.72052 1018598.375 304.071411 2290392.0 304.143921 336861632.0 304.215912 2667172.5 END IONS BEGIN IONS PEPMASS=607.282 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/EVODIAMINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=EVODIAMINE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3 INCHI="InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427944 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427944 SCANS=526 55.379131 155397.5 60.29623 341413.75 60.298668 147840.03125 65.247086 141884.375 69.307167 140485.546875 96.86425 249551.21875 118.06543 186684.609375 118.57431 143135.1875 134.059921 10087468.0 134.070221 399561.375 144.080399 789201.875 161.070755 971544.0625 171.091415 2537191.5 304.143829 25654516.0 438.553406 186233.328125 455.745911 169718.796875 END IONS BEGIN IONS PEPMASS=393.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/FORSKOLIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=FORSKOLIN M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O INCHI="InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427945 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427945 SCANS=539 55.055084 224430.453125 59.727463 840338.75 67.054848 593361.6875 69.070801 167157.125 79.021645 280681.90625 81.070343 400417.09375 83.049698 2699551.25 93.317604 162579.296875 95.043411 325623.46875 95.049515 6531346.0 95.086021 1435664.75 96.863777 278863.6875 96.868828 195043.0625 97.059319 182918.875 97.065208 560657.25 99.080765 320021.78125 109.101059 238597.421875 113.059685 709140.125 113.096313 2572166.75 115.487648 185641.484375 119.085663 2017986.25 121.101105 476051.9375 123.080399 274938.4375 123.116722 461642.375 124.455322 208976.546875 133.101074 2907007.0 135.080322 500648.71875 135.116684 323327.03125 139.152847 176415.375 141.054474 2613776.5 145.100876 219569.1875 147.079712 279028.9375 147.11618 349410.875 149.09581 240325.625 151.074936 322227.46875 159.116547 387667.34375 161.132156 250554.375 163.075775 218682.75 163.111923 388200.8125 163.1483 421445.3125 165.090805 393817.90625 165.126816 230864.578125 173.096115 183409.71875 173.131744 907642.75 175.075073 204245.09375 175.112061 350279.1875 175.133835 289538.625 175.147964 3131511.75 177.090561 236032.140625 177.127167 457056.6875 179.131317 172065.015625 185.131729 322012.40625 187.110779 254322.703125 189.12709 334047.46875 191.124863 185660.03125 191.142685 6118985.5 191.155289 109210.289062 192.149841 257338.796875 193.12178 330029.5 193.158051 669236.5 195.136826 229756.1875 201.127014 10544597.0 201.141876 113611.617188 203.106262 209881.15625 203.142471 1611045.625 209.153122 671597.5 213.12709 418123.625 217.158768 269620.03125 219.137589 4805595.5 221.152786 469132.34375 227.143005 297579.59375 229.121033 289647.375 231.137009 665495.875 233.153091 1052582.875 237.147644 1210759.25 241.194046 701380.625 245.153519 603546.5 247.132339 760542.875 251.162949 2229786.75 255.157211 1463921.625 259.169464 1071916.375 265.142761 272838.6875 269.18988 981457.5625 277.179718 217142.140625 287.200287 651791.375 297.133423 292216.75 297.16806 10736008.0 315.194916 4288670.5 333.206482 1384703.375 375.216431 2349575.0 393.223602 369350.53125 407.834259 172778.0 407.887756 166724.625 END IONS BEGIN IONS PEPMASS=375.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/FORSKOLIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=FORSKOLIN M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O INCHI="InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427946 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427946 SCANS=556 61.265579 461662.59375 61.514591 245669.03125 67.054993 3504956.75 67.50029 228545.84375 69.070587 271203.96875 70.321091 210711.765625 74.942551 215826.90625 81.070282 323659.90625 83.049652 8329970.0 83.05442 529141.8125 95.044434 523455.3125 95.04953 27461902.0 95.085838 1411961.5 97.064857 334734.6875 97.10144 404961.53125 98.132469 268072.3125 98.657135 265140.625 105.069839 298989.1875 107.085953 535874.75 109.101448 273066.75 113.096329 2185202.75 119.048828 275412.84375 119.085793 2461237.5 121.101311 687953.125 123.044334 546846.0 123.080894 436359.15625 123.116859 781624.25 133.100922 1748522.875 135.080292 838454.75 145.100998 306286.875 147.080658 428843.0 147.116821 560054.25 149.096252 663603.875 151.076019 291091.90625 161.096085 380437.1875 161.132172 880376.0 163.0755 322703.28125 163.14772 453256.875 165.090683 761635.875 171.11615 402493.21875 173.132202 2632723.0 174.139648 296408.03125 175.075012 551756.0 175.147949 4039509.25 177.090347 381103.75 177.126953 579949.375 185.13176 516530.4375 187.147781 421206.21875 189.12825 405205.15625 191.14267 9141782.0 192.150528 875630.5625 193.085663 416977.5625 193.15831 2137333.0 197.132004 295043.65625 201.127075 33618424.0 203.142761 1022897.5625 209.153214 380740.6875 213.127533 975772.3125 215.143066 285148.71875 219.137756 2219814.75 221.154114 461400.28125 223.109695 229984.4375 231.137665 518069.53125 233.15387 2542855.25 237.147751 1208136.25 241.122421 430480.78125 241.194717 2841749.75 247.131271 431942.40625 251.160706 358180.125 255.135345 277772.1875 259.169434 803318.0 259.207153 243894.09375 269.189545 4548854.5 269.215698 429164.09375 271.167694 563399.5 279.174377 471016.71875 285.184296 597646.4375 287.200409 735254.75 297.18457 3896862.0 315.195129 10187548.0 331.297058 258456.09375 333.204742 2923836.0 340.716797 262478.3125 357.204865 1153419.0 375.166016 492970.59375 375.21579 11388960.0 END IONS BEGIN IONS PEPMASS=821.468 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/FORSKOLIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=FORSKOLIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O INCHI="InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427947 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427947 SCANS=537 60.007797 605962.75 60.010685 641256.3125 67.054863 985108.75 74.727577 338785.84375 83.049614 2713801.0 93.098831 379938.4375 95.049522 5998102.0 95.08593 3247153.5 96.864487 793703.8125 107.085701 402455.5625 113.096291 16513602.0 119.049652 394797.28125 119.085754 2862421.25 119.433205 329568.21875 121.100998 470280.875 123.116745 1030686.8125 133.100845 2394759.0 135.080612 553570.6875 141.054031 1221876.25 159.11676 543373.5625 161.131866 810393.5625 165.090424 442382.34375 171.116287 603441.1875 173.132248 1759326.875 175.110641 504979.84375 175.147858 6160397.0 177.092087 406685.9375 177.127472 2019954.0 177.163635 582898.8125 185.132156 546812.4375 187.146927 916240.25 189.127136 392158.46875 191.126511 699747.6875 191.142578 7489632.5 193.12149 338893.125 193.158051 1636448.25 199.845032 344059.625 201.127136 19920374.0 203.105927 654979.5 203.142761 3116630.75 205.158585 930669.375 209.15361 614745.875 213.127228 737881.0625 217.15686 444700.53125 219.137589 7629703.5 221.153061 931278.625 231.137405 3573891.25 233.153397 2443701.5 235.13089 425137.28125 237.148026 4958369.5 241.12207 399286.78125 241.194458 1424670.5 245.152252 1723270.5 247.13208 1709539.5 249.147232 1211940.25 251.163055 2357944.25 255.157242 1966949.875 259.17099 487882.875 263.163055 811085.25 265.142303 1405513.75 268.974548 334133.6875 269.189453 4856155.0 279.174866 585819.375 285.181702 404570.4375 287.199982 1790799.5 297.166626 19248402.0 305.207428 449982.46875 309.168335 1415163.5 315.195038 16490531.0 315.222534 214075.515625 323.183899 1241331.375 333.205078 8239968.5 347.220825 709889.5625 357.205261 6282329.0 363.717865 366623.28125 375.166351 653898.75 375.21582 20278896.0 393.22757 809080.0 610.063843 443951.71875 END IONS BEGIN IONS PEPMASS=777.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GENIPOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GENIPOSIDE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O INCHI="InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427948 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427948 SCANS=519 58.238983 93904.851562 60.585747 107979.078125 60.774113 170457.015625 73.047691 181935.046875 77.03904 134333.390625 79.054855 421022.375 81.070389 130963.085938 85.028946 606206.125 87.675621 106719.890625 96.082832 120351.851562 96.867401 158822.421875 105.070259 251547.375 106.613647 107196.484375 107.049377 95640.523438 121.06498 446683.59375 127.039047 269055.5 131.049484 208480.125 145.049469 708172.3125 149.05957 9190813.0 159.043625 629597.125 163.059906 463436.59375 163.072754 127162.96875 167.070206 605910.5625 177.054382 9056754.0 181.085617 4955265.0 191.069962 4474761.5 195.065414 928453.0625 209.080521 26784860.0 227.091019 8709004.0 229.253754 104688.085938 256.669312 112035.085938 299.059875 190742.203125 353.124542 127794.625 355.069946 397002.1875 356.069611 293756.78125 359.027405 231771.59375 429.261475 131211.03125 565.903809 118951.625 607.00531 110387.445312 END IONS BEGIN IONS PEPMASS=347.258 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINKGOLIC_ACID_I.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINKGOLIC ACID I M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427949 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427949 SCANS=411 52.550148 15106.413086 57.070789 64369.398438 60.03257 47899.023438 69.070618 45875.753906 71.086296 60164.027344 81.070526 23152.488281 83.086113 58715.988281 85.101692 49937.328125 95.085999 34503.871094 96.862556 19504.40625 96.867958 33108.632812 97.101524 29752.849609 107.049477 284415.4375 109.101341 29027.748047 111.116982 44539.070312 117.069717 33897.925781 131.085693 44910.632812 133.02832 119358.570312 133.064575 114900.46875 135.04425 60301.160156 135.080505 16164.801758 145.063644 34245.167969 147.080399 185721.25 149.060013 28170.632812 151.038879 3560941.0 151.064194 28599.613281 159.080383 29551.714844 161.059464 293852.8125 161.096283 63944.003906 163.073807 37456.335938 165.054733 49096.574219 171.079727 21063.001953 173.095749 62790.570312 175.075119 235772.140625 175.111786 33297.515625 179.070099 129603.625 185.095917 28478.330078 187.111038 32874.417969 189.09111 35401.785156 193.085907 57932.578125 199.111588 35103.503906 203.107162 23899.074219 207.101151 18018.419922 213.126556 14608.835938 217.121384 15339.040039 221.116455 16983.628906 231.137329 17691.917969 235.131287 17436.125 263.163422 19899.527344 273.183136 15831.000977 287.237152 24953.568359 291.194458 19626.167969 301.252014 45587.484375 311.237854 98356.476562 329.247192 691666.0625 347.214569 36227.925781 347.25769 927208.0625 347.302948 15661.461914 END IONS BEGIN IONS PEPMASS=375.289 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINKGOLIC_ACID_II.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINKGOLIC ACID II M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCCCCCC=CCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O INCHI="InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427950 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427950 SCANS=414 50.476761 5351.775879 50.906281 5100.969727 57.070793 29455.888672 61.301762 6427.020996 61.790638 4309.71875 67.054901 8934.09375 69.070618 21584.378906 71.086243 30121.470703 73.047363 4584.001465 73.537918 4984.231445 75.044258 6363.852051 79.021751 8466.963867 81.070267 7148.009277 83.081917 4323.200684 83.086037 28895.759766 85.10157 14992.851562 91.057884 10022.054688 93.054718 6496.65625 95.086395 8378.772461 96.86515 7562.818359 97.101662 21121.042969 105.069939 4730.003418 107.049408 89664.039062 109.101562 6514.22168 111.117172 19182.720703 117.07 9454.181641 121.064957 18374.148438 131.085312 12741.931641 133.027771 26208.111328 133.064819 43338.121094 135.043991 28145.140625 145.06485 16390.669922 147.043655 4654.37207 147.080322 77520.851562 149.059036 5564.033691 151.038864 1195977.625 153.041 4477.223633 157.06517 5041.923828 159.080353 17295.634766 161.05954 111724.578125 161.095993 32347.363281 163.074875 6437.865723 165.054398 17921.035156 172.772827 4494.734375 173.096451 25810.722656 175.07518 93360.414062 175.089615 9108.560547 179.07016 59715.296875 180.181274 4491.101562 185.096268 15065.164062 187.11171 18132.898438 189.090729 13160.548828 191.650848 4848.410156 193.085846 25039.992188 197.523972 5431.620117 199.111359 12642.600586 203.1064 12749.955078 207.100784 7782.348633 213.127945 7917.654785 218.631119 5414.527344 227.143494 6053.168457 231.136887 6721.488281 235.132828 11172.338867 241.472977 5275.019043 249.148941 5246.037598 259.16922 10459.779297 273.187195 6062.011719 277.179291 7530.537109 287.200104 8798.948242 289.005463 10211.994141 291.196106 9002.256836 301.216278 6813.67627 315.232574 8953.324219 315.266418 7002.335938 329.284302 27206.595703 333.243256 6914.480469 339.268097 56869.570312 357.278351 250450.90625 359.065033 12577.883789 375.288757 229464.546875 END IONS BEGIN IONS PEPMASS=409.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINKGOLIDE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINKGOLIDE A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427951 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427951 SCANS=414 56.35149 7705.774902 57.070858 35191.566406 59.050076 31262.910156 59.293171 8168.052246 72.715744 8052.430664 95.085945 66926.335938 96.865959 10920.503906 97.064941 14815.354492 99.080414 17663.583984 106.788506 8172.918457 108.961243 9602.386719 111.080673 53960.917969 112.787148 9804.047852 113.096291 308716.4375 119.085609 14573.131836 120.129372 8099.589355 121.101395 18967.574219 127.039421 14066.552734 133.065186 8730.500977 135.58342 8813.619141 137.059387 8877.719727 147.080429 24857.580078 147.116196 7949.480469 157.100754 22081.591797 159.08107 10472.694336 159.115982 9640.435547 160.9263 8793.486328 161.059952 12993.969727 163.039612 8577.486328 171.080185 20013.013672 171.116608 10329.371094 173.096481 21389.107422 183.080566 8326.65918 183.11792 9122.550781 185.096176 34300.636719 187.075027 21455.267578 187.111435 35145.980469 189.091263 15736.678711 197.095322 17909.988281 197.133423 11641.789062 199.111511 13276.734375 199.147293 11422.516602 201.090805 24790.371094 203.106613 20549.691406 205.048386 25291.513672 209.097321 9340.951172 209.133636 13971.129883 211.148712 9956.597656 213.090637 26429.441406 215.069504 16756.083984 215.10701 20353.314453 217.086029 67166.15625 219.100906 21146.234375 221.043488 11800.277344 225.090866 24802.789062 225.125076 14193.383789 227.106522 42934.808594 227.142929 37815.898438 229.05014 10454.605469 229.085434 50870.703125 229.159485 11125.615234 231.064178 15543.553711 231.100616 13700.507812 233.079758 22083.480469 233.116379 14399.203125 237.091202 11959.040039 237.126297 60246.382812 239.106476 13839.131836 239.142349 19989.808594 241.08606 14444.213867 243.064514 26253.009766 243.100998 27298.556641 243.136002 45363.007812 245.08226 45358.882812 245.118408 20171.054688 245.151245 42170.53125 247.058884 42242.300781 247.096603 42295.21875 249.075165 261723.984375 251.055771 11774.308594 253.085083 27317.722656 253.12204 107493.257812 255.103012 19874.271484 255.137405 124928.710938 257.078217 10216.960938 257.117035 15414.719727 257.152283 11075.522461 259.059387 11621.87793 259.096069 21470.138672 259.131714 10288.916992 261.112335 25568.621094 261.147247 9302.791016 263.107178 16118.460938 265.121979 67361.109375 267.135986 16874.791016 271.098785 23156.925781 271.132263 161572.421875 273.080414 17304.195312 273.111969 113920.53125 273.147858 126356.820312 275.054932 23277.003906 275.127808 20639.117188 277.143372 26880.525391 279.046783 11512.000977 281.116608 232052.75 283.132446 184109.75 283.163818 11069.936523 285.111084 18888.439453 285.147278 33607.539062 287.091705 55727.761719 289.07254 18473.625 289.1073 24542.275391 289.142822 127293.09375 291.103882 16503.898438 291.159149 28207.154297 293.115143 18462.998047 299.127197 492072.84375 299.161682 18864.244141 301.108215 25339.015625 301.142517 341677.34375 303.050873 11845.125977 303.085449 29165.943359 303.120544 20768.154297 305.101379 78683.140625 307.117096 37867.332031 309.111542 140679.421875 311.127289 87978.953125 315.122559 45068.5 317.065796 18868.021484 317.137756 553118.6875 319.118073 21209.419922 319.153137 338340.125 321.058014 11870.714844 321.133636 9743.947266 327.122131 643680.125 329.137848 308138.65625 331.116638 53622.660156 335.076019 24897.814453 335.148193 141351.5625 337.105804 35157.761719 345.13269 1921919.5 347.148376 357055.125 355.116882 197917.0 363.143127 860455.6875 373.127655 586643.375 373.164825 10530.515625 381.153687 18116.986328 391.138092 336392.6875 391.176178 7170.61084 409.148468 945454.125 427.159241 1606218.25 END IONS BEGIN IONS PEPMASS=425.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINKGOLIDE_B.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINKGOLIDE B M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O INCHI="InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427952 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427952 SCANS=418 57.070671 45996.953125 59.049877 29446.001953 59.700253 10092.325195 59.704395 46080.117188 69.070717 9544.985352 69.343262 9464.615234 71.086159 44413.789062 83.013496 15579.013672 83.085686 12253.116211 87.199356 8996.18457 95.085838 38129.515625 96.865654 39396.199219 105.068993 9971.964844 107.085297 10503.121094 111.080612 20641.591797 113.096123 140639.828125 115.039665 14902.12793 127.038925 31889.386719 133.064362 14022.265625 145.049042 23878.828125 145.064819 87751.742188 146.485428 9286.97168 147.079498 18656.724609 159.115952 9541.527344 163.039185 20288.103516 173.095688 27076.082031 175.111588 20873.544922 177.054733 46744.960938 185.059341 13470.270508 185.095444 62058.074219 187.075211 19326.75 187.111115 27953.699219 189.053741 16527.634766 189.090012 18520.433594 197.095215 17711.035156 199.074326 18941.460938 199.111176 12640.500977 201.054306 14434.944336 201.090958 26811.978516 203.069702 22644.900391 203.106262 33807.445312 205.048935 29009.847656 205.085434 12078.9375 207.028458 75598.859375 209.132172 10627.199219 213.055206 10779.938477 213.090088 82615.445312 215.070206 29018.597656 215.106064 35336.179688 217.08548 32603.855469 217.122253 19102.412109 219.028824 11439.137695 219.064865 11977.758789 219.101486 96087.320312 221.044846 67581.398438 223.023499 12799.717773 223.112762 9681.560547 225.090622 42531.09375 225.127029 30323.066406 227.105896 26000.701172 227.142548 42713.164062 229.048477 39340.242188 229.08548 98879.960938 231.064194 29193.884766 231.101486 127292.0625 233.080704 37145.707031 233.117081 16743.658203 233.152466 16033.647461 237.128235 15377.101562 241.085556 75360.382812 241.121719 33440.773438 243.064651 22431.212891 243.101227 63604.46875 243.137253 43727.015625 245.044128 33770.195312 245.080917 81890.359375 245.117783 15484.824219 247.059769 29776.433594 247.095764 115799.523438 249.039841 23256.103516 249.110916 15606.623047 251.107178 30146.378906 253.0858 22175.662109 253.121704 113223.960938 255.099899 21491.148438 255.138031 73397.023438 257.041016 15072.131836 257.051483 14167.869141 257.080536 294694.78125 257.112823 16783.814453 257.117676 16500.003906 259.060516 33998.523438 259.0961 193347.546875 259.132629 38023.46875 261.076202 27136.498047 261.111847 24380.365234 261.148773 56807.15625 263.05423 26699.011719 263.088226 11208.475586 265.107239 33602.070312 269.080505 31931.998047 269.116486 125626.226562 271.065063 19204.986328 271.0961 102802.90625 271.131866 117682.84375 273.03894 49223.742188 273.075043 33494.398438 273.111969 31024.46875 273.147339 13651.5625 275.055603 39210.484375 275.090881 475383.65625 275.119537 12988.579102 277.071716 19644.394531 277.106476 91627.476562 279.101318 65082.574219 281.116913 135968.75 283.097473 19803.123047 283.132721 46185.644531 285.075073 47563.472656 285.110352 21689.462891 287.057617 16408.039062 287.091217 74720.054688 287.12738 164454.8125 289.073303 22117.974609 289.106384 135862.265625 289.14267 98994.976562 291.049072 22833.476562 293.065979 13127.897461 293.099701 24049.597656 297.076141 32031.103516 297.110901 242713.03125 299.094788 9892.394531 299.127136 276921.0 301.034302 20805.123047 301.069672 42332.007812 301.106598 37465.074219 301.143005 44601.503906 303.085999 73846.734375 303.123169 38533.570312 305.065948 21038.265625 305.101929 344256.40625 305.137451 56721.722656 307.096527 47716.015625 309.060211 19791.904297 309.111023 55722.214844 315.085419 67876.421875 315.121216 392316.71875 317.138184 94564.304688 319.044037 133146.90625 319.118622 30231.572266 321.058777 16048.524414 321.096344 241301.34375 321.132202 24797.976562 323.07608 10773.283203 325.106323 223176.75 327.122009 212827.453125 329.066498 11657.912109 333.059845 21998.291016 333.0961 21320.890625 333.13208 218023.453125 335.148529 22128.421875 337.055206 157464.171875 343.073792 13366.727539 343.117065 545421.1875 345.133301 106749.960938 347.111969 50930.542969 351.07077 13693.076172 351.142487 68194.9375 353.102448 125847.570312 355.067932 24351.310547 361.127411 1290113.875 363.143585 29214.320312 371.111969 248761.015625 379.138092 971258.375 389.122162 441551.25 407.132965 266597.09375 425.143463 839347.5 443.092438 20473.919922 443.154449 377567.15625 443.203156 7270.753906 END IONS BEGIN IONS PEPMASS=785.505 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINSENOSIDE_RG3_R_FORM.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINSENOSIDE Rg3(R-FORM) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C INCHI="InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427953 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427953 SCANS=466 109.028229 103647.429688 109.101418 513381.75 119.085655 119593.140625 121.101128 174048.671875 123.116928 446874.8125 125.3535 29214.0625 127.030029 34965.734375 127.039001 619232.8125 127.111931 137441.265625 133.101227 112016.585938 135.117233 134604.46875 137.131699 91566.609375 145.049362 1779229.5 145.058914 17541.361328 145.061447 39365.574219 145.100586 39249.234375 146.052795 32991.964844 147.116592 620937.1875 147.921326 20681.476562 149.121582 35625.597656 149.132294 408488.40625 151.147888 25055.0 151.787933 23072.666016 159.116226 57752.136719 161.132187 194297.046875 163.05986 1168660.125 163.147736 198430.421875 173.132706 32560.53125 175.147476 102024.0625 177.1633 75451.601562 185.709717 25359.072266 187.147659 56179.761719 189.163422 672122.0625 191.179123 502136.5 201.164062 98872.460938 203.160675 40835.496094 203.179184 740220.1875 205.194397 241762.484375 207.174088 360715.5625 215.179398 132301.203125 217.173752 23489.09375 217.194794 834376.8125 218.198761 27213.384766 221.189194 81589.085938 229.194366 105194.351562 231.209518 70866.429688 243.210037 103580.109375 245.225632 77651.015625 247.202316 33836.394531 255.210876 55483.804688 257.2258 112981.679688 261.220123 31673.539062 269.2258 137844.875 271.241241 193978.3125 273.259308 31087.792969 283.241699 120541.148438 285.256531 141582.40625 289.091888 71086.109375 297.25766 67081.8125 301.250671 26612.685547 311.272583 47116.277344 323.271698 32649.714844 325.112152 296202.75 325.288116 30697.896484 351.304138 229329.875 365.31958 30468.28125 367.333252 27856.671875 369.312256 35811.253906 382.11618 23292.458984 407.28775 31728.582031 407.36676 2111724.25 407.409058 31920.855469 408.36911 127712.234375 425.319061 52015.628906 425.377075 1113766.25 426.379486 90493.34375 437.325684 30361.498047 443.38797 384242.34375 543.208069 25268.435547 551.40979 30158.638672 569.421631 34776.105469 587.429443 56333.917969 605.444031 82302.890625 749.484253 136960.484375 767.495422 266573.1875 1389.981445 28660.716797 END IONS BEGIN IONS PEPMASS=767.493 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINSENOSIDE_RG3_R_FORM.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINSENOSIDE Rg3(R-FORM) M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C INCHI="InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427954 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427954 SCANS=444 57.034336 17168.996094 57.564442 14937.044922 61.029057 36570.25 61.300671 18817.832031 69.034187 57834.214844 69.070663 27524.310547 73.029152 16937.302734 74.806618 15873.412109 81.034012 28386.716797 81.070435 119179.070312 83.086052 38728.578125 85.0289 1149219.75 85.034271 17596.927734 85.036568 22623.705078 85.277504 17576.871094 87.044617 15118.204102 90.29586 14185.959961 91.039322 63628.191406 93.070396 21950.201172 95.085892 259541.09375 97.028725 241829.09375 97.101448 30623.839844 99.044289 27481.257812 99.080811 149962.796875 101.08165 14624.530273 105.070412 27085.916016 107.085808 58826.101562 109.028748 77513.390625 109.10141 329485.875 109.775612 17012.064453 111.116989 16876.041016 115.038971 24876.25 119.085609 89034.734375 121.101189 111025.625 123.117035 170277.390625 124.536491 17645.158203 127.038902 513667.625 127.111557 28640.183594 133.101181 68749.023438 135.116669 135387.421875 137.132202 97683.484375 145.049408 1281450.375 145.100952 29238.53125 147.116653 215804.5 149.132309 207381.234375 151.147614 23947.148438 159.116501 32541.931641 161.132095 112053.84375 163.059875 535523.1875 163.071106 12032.374023 163.147873 143395.46875 173.132278 21408.861328 175.147903 104076.242188 177.163864 98865.25 179.143997 35140.003906 187.147781 64260.347656 189.163467 717899.6875 189.180984 21807.482422 191.179138 437667.5 193.194946 37003.621094 198.772659 14437.080078 199.148331 17548.927734 201.163376 77794.125 203.179214 664565.75 205.194885 381810.0625 207.173965 353665.28125 215.179565 124856.601562 217.173279 19603.869141 217.194839 552895.4375 219.175522 18865.121094 219.210114 79385.171875 221.189499 189017.84375 227.178818 20118.585938 229.194702 157941.203125 231.210464 133862.0 233.189804 37915.382812 233.226532 20595.976562 241.194458 24864.408203 243.210358 62300.546875 245.225494 96309.03125 247.204636 66283.414062 255.210876 37042.824219 257.226135 84922.640625 261.219604 22647.470703 269.226318 59696.355469 271.241821 153413.90625 277.197083 15450.74707 283.242065 47248.433594 285.257141 70471.164062 295.240387 30028.644531 297.256042 41076.671875 311.2742 47748.242188 315.268036 18305.111328 325.113281 35305.9375 351.303436 49708.28125 367.330872 23404.943359 369.316345 23761.503906 407.36673 1093130.625 408.758057 17616.552734 425.376984 914055.875 443.325104 17867.671875 443.387177 441159.9375 605.44043 64622.632812 749.481323 27857.386719 767.494751 303369.34375 END IONS BEGIN IONS PEPMASS=749.483 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GINSENOSIDE_RG3_R_FORM.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GINSENOSIDE Rg3(R-FORM) M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)C3CCC4C(C)(C)C(CC[C@]4(C)C3C[C@H](O)[C@]12C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C INCHI="InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+,29?,30-,31-,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m1/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427955 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427955 SCANS=467 55.018646 27253.947266 57.034359 46549.53125 57.070778 18749.150391 59.924767 19669.550781 61.029053 91542.953125 67.054947 132784.046875 69.034294 144474.125 69.07061 64319.085938 71.049797 49962.160156 73.028877 43911.113281 76.41246 21929.021484 80.888397 23521.722656 81.033897 78782.484375 81.070389 240436.28125 83.086029 49157.03125 85.028931 2847626.0 85.033188 43008.261719 87.04464 38370.117188 91.039528 193925.5 93.07058 119695.421875 95.085953 693584.4375 95.092072 29122.650391 97.022591 38029.007812 97.028816 603187.9375 97.101357 28950.478516 99.044281 104606.523438 105.070099 299537.59375 107.08577 210669.125 108.124229 22009.939453 109.028587 174764.265625 109.101418 1341235.5 111.117134 30743.546875 115.039215 49828.832031 119.085548 167299.625 121.101364 373821.53125 123.116905 1152206.75 127.039001 1208901.375 133.101181 205084.046875 135.116714 323587.53125 137.132324 159615.71875 145.049423 2577677.25 145.058472 51088.644531 145.100647 57554.199219 147.116699 693758.9375 149.132355 337817.125 151.147964 63739.574219 159.116364 100609.46875 161.132309 337888.3125 163.059937 724693.3125 163.072021 16553.494141 163.147903 239052.53125 173.131897 100147.007812 175.148056 218514.546875 177.163071 124582.484375 185.132294 22361.863281 187.147659 133280.125 189.163513 778746.5 191.179153 678236.875 201.163742 182692.859375 203.179184 568969.375 205.195038 199454.765625 207.174133 210773.234375 213.164093 34640.574219 215.178894 179841.1875 217.194946 741376.6875 219.210129 45111.671875 229.194138 75308.664062 231.209839 82435.632812 241.19574 54500.105469 243.210022 144549.90625 245.22644 113715.445312 255.209671 64865.796875 257.226044 146014.828125 259.241119 34521.324219 261.219147 23689.332031 269.224579 147072.71875 271.241699 261828.890625 273.256073 54112.65625 283.24173 148186.84375 285.257904 206723.046875 289.086456 22048.617188 297.256714 84057.914062 309.25943 24135.6875 311.273254 46087.746094 325.109314 27882.832031 337.287659 49251.75 351.30368 72867.835938 365.321716 29142.814453 369.315826 32388.275391 390.40448 25226.242188 407.366669 972445.375 425.377258 192576.140625 426.318451 22896.648438 445.494324 27145.378906 455.608368 22951.853516 551.412231 29658.726562 569.416931 28586.486328 707.444275 36065.996094 749.48291 213730.515625 END IONS BEGIN IONS PEPMASS=356.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GLAUCINE_HBR2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GLAUCINE HBR2 M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1CCC2=CC(OC)=C(OC)C3=C2C1CC4=CC(OC)=C(OC)C=C43 INCHI="InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427956 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427956 SCANS=614 51.852806 3454230.0 61.626007 4898917.0 77.263069 4107748.75 79.37455 3611355.75 79.87648 3455241.75 95.902962 3729292.25 96.866394 5518723.5 133.121445 4172646.75 138.073013 3636554.0 176.334808 4641968.0 224.300079 4333384.0 279.101044 17699012.0 281.117126 7960208.0 282.125244 5750792.0 293.117188 4435055.0 294.12439 1257713408.0 295.096222 27449632.0 295.132538 7099623.0 296.104309 4335942.5 307.990997 4143316.0 310.119324 748423744.0 313.143066 23694608.0 325.142792 1309722368.0 325.2211 6837272.5 356.139313 6480365.0 356.184875 234809920.0 END IONS BEGIN IONS PEPMASS=823.411 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GLYCERRHIZIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GLYCYRRHIZIC ACID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427957 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427957 SCANS=453 60.760319 46047.878906 60.876537 48077.007812 61.203415 47708.246094 70.197128 42939.871094 85.028877 320968.0625 90.119568 49535.5 95.086174 185431.671875 96.862915 187304.796875 96.869644 127057.679688 109.101463 76935.609375 113.332451 241105.953125 121.101387 126153.09375 121.349747 46453.28125 123.116913 354730.40625 131.033478 52667.546875 135.116974 124423.179688 141.018112 572796.8125 149.132278 371221.34375 149.230911 56108.160156 151.148102 53713.3125 159.028564 132878.171875 161.132004 208665.5 163.148071 92562.617188 173.13147 59435.503906 175.148148 179355.34375 177.163773 183805.984375 189.163589 369793.78125 191.179367 118244.40625 199.148254 78867.414062 213.163086 78731.101562 217.158295 350566.90625 229.197556 64534.453125 231.174469 62707.066406 235.168304 279809.46875 241.195297 177309.828125 245.188782 62679.855469 249.148727 204334.171875 257.190643 57681.417969 261.185028 62447.21875 263.164062 247463.640625 267.210846 175398.71875 285.221375 125697.796875 287.198761 53288.761719 289.180786 131817.1875 299.202484 54086.753906 301.214783 100319.476562 302.827362 55288.0 303.194977 166061.40625 315.231659 75585.085938 317.210724 74496.515625 343.227905 92132.875 351.232361 103062.578125 355.226685 67325.476562 357.240601 626713.8125 369.242615 114811.078125 389.320831 313937.5 407.33017 1400746.5 411.286652 75469.1875 425.334106 73536.773438 435.325653 1552345.875 435.379761 36952.449219 453.165771 112112.859375 453.204224 386492.5625 453.230316 264399.40625 453.335602 51004704.0 453.440613 300142.46875 453.466705 369475.90625 471.346436 2797882.0 487.098755 50888.175781 527.694214 60567.820312 647.375549 241834.65625 708.912231 64917.855469 805.265991 60364.183594 END IONS BEGIN IONS PEPMASS=471.347 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GLYCYRRHETNIC_ACID_18a_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="GLYCYRRHETINIC ACID, 18a-2" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427958 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427958 SCANS=515 52.369217 1956521.375 52.371986 8398670.0 53.461613 115624.867188 60.784973 213531.53125 63.784718 114806.765625 65.303932 110822.335938 95.086105 220510.390625 96.863609 125030.375 96.869507 94963.304688 100.613701 105070.789062 117.834824 574034.1875 121.101608 170407.703125 123.116768 187526.296875 137.132462 138092.5 143.493652 122780.773438 147.116318 123231.914062 149.132477 152514.390625 175.147446 340065.03125 177.163452 860942.875 221.153305 475399.3125 235.169098 287312.15625 261.229309 121003.789062 273.185516 301987.59375 285.221161 156565.734375 317.211182 158979.4375 372.765778 114372.070312 407.331085 354946.59375 425.341003 2507371.0 435.324005 337363.65625 453.333405 759623.75 471.166962 382353.90625 471.206818 1036399.25 471.234528 835224.8125 471.346161 152012672.0 471.457092 791413.0 471.48645 1094817.625 471.525421 367219.0 472.313782 130816.257812 END IONS BEGIN IONS PEPMASS=941.687 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GLYCYRRHETNIC_ACID_18a_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="GLYCYRRHETINIC ACID, 18a-2" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI="InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427959 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427959 SCANS=526 96.864258 464571.90625 117.834694 829323.625 121.102585 188696.78125 123.691193 179785.28125 124.147568 193773.328125 131.196045 163582.15625 154.617081 158859.59375 157.089111 183315.171875 169.444 191196.15625 228.944824 153486.421875 229.878326 183211.375 241.771805 173314.984375 273.34256 200790.625 297.773346 194634.28125 425.340302 572169.75 453.335846 440506.59375 454.349762 190220.484375 471.166992 578087.125 471.20694 1823730.75 471.234955 1626074.125 471.346252 262688560.0 471.457886 1317007.0 471.486084 1898720.75 471.526123 610129.1875 472.354401 239895.375 END IONS BEGIN IONS PEPMASS=823.411 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GLYCYRRHIZIC_ACID_AMMONIUM_SALT.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GLYCYRRHIZIC ACID AMMONIUM SALT M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C)C2CCC3(C)C(C(C=C4C3(C)CCC5(C)C4CC(C)(C(O)=O)CC5)=O)C2(C)CCC1OC6C(OC7C(O)C(O)C(O)C(C(O)=O)O7)C(O)C(O)C(C(O)=O)O6 INCHI="InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427960 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427960 SCANS=465 63.639656 47271.949219 75.235771 43022.636719 85.028893 178837.71875 91.712502 40810.699219 95.085777 195882.921875 96.86245 117515.539062 96.869186 145753.984375 105.069992 39261.257812 107.085876 56736.136719 109.101677 121658.4375 113.332268 213409.421875 119.085655 70781.945312 121.101044 120986.484375 121.220734 43336.117188 123.116898 239965.96875 135.080292 47742.652344 135.116837 78059.351562 137.131714 41539.160156 141.017899 411845.75 142.1987 40988.4375 147.118103 40128.851562 149.132385 345620.28125 159.028778 157411.140625 159.115601 51970.238281 161.132477 122971.398438 163.147934 71245.375 175.148224 147434.75 177.16362 139364.265625 187.148148 56576.945312 189.1633 193506.171875 191.179596 74697.492188 215.18042 40741.003906 217.158585 462212.84375 222.035446 40656.070312 235.168549 185962.625 241.194412 141649.609375 245.189407 81934.679688 249.1483 124726.539062 259.204285 45539.4375 261.184052 53705.398438 263.164551 204147.59375 267.208923 89730.570312 273.185272 55302.253906 275.198395 44033.515625 285.221039 125702.632812 287.200714 62788.335938 289.179413 124479.789062 291.195648 41922.410156 301.215637 78588.226562 303.194763 84480.757812 313.215332 76260.734375 315.231537 48664.210938 317.211365 50431.53125 343.226318 120027.679688 357.242279 618842.875 369.243378 156535.765625 371.258728 53467.855469 383.262238 55549.421875 389.319946 387023.5625 395.295593 50175.671875 407.330139 1167857.875 425.339417 113361.679688 435.265228 64509.859375 435.325073 1565860.125 453.203491 327775.1875 453.229523 189151.984375 453.33551 41770740.0 453.440033 272783.65625 453.466644 300370.3125 453.504333 104041.21875 453.576965 58196.644531 471.278625 72417.273438 471.346436 2358474.5 471.415649 57548.800781 528.450195 42419.8125 647.380615 173240.40625 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GUGGULSTERONE_E.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GUGGULSTERONE E M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C INCHI="InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427961 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427961 SCANS=483 50.619705 68422.164062 53.438828 57230.6875 54.706814 59861.535156 59.951279 254358.734375 67.08197 73228.203125 79.054489 114415.101562 83.049706 397261.0 91.462158 78882.085938 93.070084 71882.476562 95.086143 94936.914062 96.867485 207463.796875 97.065147 12379030.0 101.833824 75517.859375 109.064987 9010102.0 109.101227 72342.234375 119.085678 94851.289062 121.101341 77663.054688 121.339577 63946.3125 123.080605 440084.96875 133.101105 79557.53125 135.080139 394054.375 137.096283 180812.03125 147.082123 77521.0625 149.096207 213809.375 151.111389 97322.625 157.100937 125381.570312 159.116699 119045.25 161.095871 82821.914062 163.11113 406016.875 171.116837 177731.1875 173.096863 73037.25 177.127289 212270.71875 185.132156 126429.265625 187.111816 135416.078125 189.126724 362653.6875 191.143494 131508.5625 199.147583 86511.609375 203.142822 153517.765625 205.158188 1203954.0 211.146805 98111.257812 215.14325 82310.03125 217.158432 1692018.75 225.127594 90151.023438 229.158096 111428.460938 231.173752 509992.3125 243.173569 225386.296875 253.158203 109131.148438 255.173523 179787.21875 267.17392 78830.601562 267.209625 197404.734375 271.206085 138709.484375 277.194366 210920.375 278.382751 82014.453125 295.205261 1869313.75 313.139557 263834.40625 313.215515 31198768.0 313.290863 178257.09375 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/GUGGULSTERONE_Z.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=GUGGULSTERONE Z M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C INCHI="InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427962 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427962 SCANS=490 52.526726 76599.796875 60.76989 115043.03125 66.780281 80993.765625 73.724594 73241.8125 77.180977 86592.398438 78.303368 132479.71875 79.054825 97086.351562 83.049644 477806.59375 95.085854 211905.953125 97.06514 16606233.0 102.42289 80115.210938 102.722031 89183.578125 105.070091 78712.867188 107.085526 131160.28125 109.06498 9835362.0 117.937119 92858.210938 119.085526 103479.398438 121.06498 92355.71875 121.100624 143067.828125 123.080147 629209.5625 131.085892 92035.242188 133.101135 131018.289062 135.080276 656645.625 137.096008 201296.046875 145.10083 209681.421875 147.116257 99263.5625 149.095978 255672.1875 151.110916 126182.765625 157.10112 122114.960938 159.116287 103565.96875 161.095932 125250.617188 163.111938 542346.6875 171.116501 202344.34375 173.095474 100354.757812 175.111145 157606.734375 177.127136 286881.71875 187.113113 111143.335938 187.147446 113075.984375 189.126831 510223.25 191.142532 114741.867188 199.147415 147279.625 201.126938 105534.625 203.142807 195476.515625 205.158112 697354.9375 217.158508 1110857.875 227.14325 105569.96875 229.157639 156750.375 231.173798 585364.5625 243.173035 195635.65625 249.163528 92988.367188 253.19519 191210.328125 255.172379 93662.234375 267.210388 227336.546875 277.19458 266113.96875 295.205109 1959857.125 302.742157 86289.6875 313.139801 307284.125 313.158051 193195.453125 313.215485 42555348.0 313.290527 278941.84375 END IONS BEGIN IONS PEPMASS=1221.63 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HEDERACOSIDE_C.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HEDERACOSIDE C M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O INCHI="InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427963 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427963 SCANS=483 85.028854 6932552.0 85.606194 40072.917969 87.044418 131022.359375 91.039284 85137.117188 93.07048 53224.925781 95.049385 222156.140625 95.086067 267506.21875 96.866112 48051.671875 97.028664 1408472.625 97.065186 50266.296875 99.044205 200483.09375 101.059845 74631.007812 103.039124 237592.65625 105.070274 73825.5625 107.085678 102129.664062 109.028687 168791.03125 109.101364 420194.34375 111.044205 3939915.0 111.080452 561120.5 113.023659 79678.296875 113.059731 155191.9375 115.039001 1633380.75 117.054611 58924.765625 119.086052 106106.414062 121.064659 80066.390625 121.101463 82895.875 123.044106 65362.957031 123.116783 86355.890625 125.059074 77258.3125 127.03891 1499739.5 129.05452 8208007.5 131.069824 41891.90625 133.049393 866106.4375 133.100983 103532.765625 135.043304 42318.191406 135.116394 77044.578125 137.059204 46692.953125 139.038879 152755.6875 139.111359 128967.492188 141.054138 86380.65625 145.049301 1750706.125 145.060806 64264.40625 145.100845 67950.757812 147.064896 5937935.0 147.116379 134081.53125 149.045547 45379.234375 149.059586 110331.539062 149.120377 43134.96875 149.132263 1235045.0 151.039093 57637.113281 151.075089 69048.164062 153.054337 542052.375 157.049866 211174.46875 159.064789 305273.75 159.116348 72253.578125 161.131958 238506.609375 163.05983 1247755.0 163.072739 30990.115234 163.147598 443955.8125 165.053757 100078.453125 165.075256 394718.3125 167.070145 65643.421875 169.049515 212372.375 171.064972 387301.75 173.044342 42952.390625 173.132401 124151.804688 174.806122 49574.839844 175.148102 323219.9375 177.054596 59129.230469 177.163513 799694.5 179.070007 144295.21875 181.04895 75819.625 183.06488 204266.375 187.06012 101639.921875 187.147766 268150.15625 189.075073 134165.75 189.163391 1487552.5 191.071381 56791.714844 191.179031 409456.4375 193.085999 152577.46875 193.158264 55612.609375 195.064804 221245.890625 195.173904 61385.164062 197.080811 55197.699219 199.059448 148272.578125 201.075256 394739.96875 201.163269 719077.1875 203.178986 1809247.25 203.197998 92804.007812 205.158417 413487.4375 205.194702 130746.46875 207.065445 221795.96875 207.154358 65897.703125 207.173965 2137409.25 211.059708 71003.28125 211.096848 49208.160156 213.075348 464803.125 213.163818 108488.109375 215.090698 53238.28125 215.17894 651066.8125 217.070206 113105.921875 217.158524 66689.734375 217.194595 196874.09375 219.173782 219311.859375 221.080353 102660.476562 221.154007 112755.15625 221.189285 292035.5625 223.059601 219495.640625 225.075165 1485917.625 229.194077 92179.882812 231.085098 303459.75 231.174118 100662.679688 233.189163 102308.039062 235.169296 327305.5 235.206085 47966.507812 237.075439 808621.3125 239.065887 73688.257812 239.090775 2378011.75 239.115814 53233.515625 241.070129 235194.046875 243.085709 1507789.0 243.211044 89611.046875 247.168777 564589.375 249.184555 499245.0 255.08548 1461842.125 257.101593 1216773.625 257.128754 45066.308594 259.081512 424526.78125 261.096619 385707.28125 261.184143 144733.734375 261.221558 62660.566406 271.080048 66251.757812 273.065948 71346.320312 273.096222 1710527.5 273.127808 61416.230469 275.088531 26944.244141 275.111816 1535686.5 275.198395 104839.890625 277.090607 103652.851562 279.106995 2258147.5 281.225281 50127.871094 283.241699 51494.371094 285.184387 56516.75 287.200317 66534.859375 289.090271 74565.734375 291.105103 105548.640625 293.074066 62291.785156 293.122559 3320255.75 295.102234 331439.6875 299.201385 93865.335938 309.080841 82740.390625 309.117218 2149686.75 312.69751 40389.988281 315.231323 64129.675781 325.11261 131054.023438 327.231201 63247.855469 329.245697 290823.1875 343.263062 238012.78125 351.303528 132437.21875 355.263092 87717.15625 365.121277 82489.734375 371.130096 62903.777344 379.336334 99882.914062 381.277222 53324.5625 383.134277 72109.90625 387.126831 74481.929688 391.28479 44711.800781 391.335205 1026420.4375 393.35083 97908.679688 397.309143 944755.3125 401.141541 116314.101562 407.330719 55060.460938 409.345673 3458171.5 411.360229 308483.5625 419.329468 106237.507812 425.340302 834398.75 427.357788 266720.3125 435.324982 108691.625 437.340637 9134267.0 439.356903 65186.910156 449.348083 43056.679688 455.351013 4374095.0 519.380371 80532.8125 537.397156 48572.972656 547.374023 52563.625 565.38916 137059.78125 583.400757 322443.40625 600.80426 54316.042969 601.405334 104502.789062 612.004028 48287.84375 842.664368 46248.433594 947.941772 51193.03125 1109.589844 48131.292969 END IONS BEGIN IONS PEPMASS=627.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HERBACETIN_3_8_DIGLUCOPYRANOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="HERBACETIN-3,8-DIGLUCOPYRANOSIDE" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O INCHI="InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427964 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427964 SCANS=513 51.675533 255689.984375 51.678188 1259438.125 59.123039 135050.015625 60.763546 256978.109375 61.029053 255675.609375 69.034149 575600.3125 73.028786 197560.65625 75.761818 208879.640625 85.028908 3799872.0 87.044449 308111.9375 90.293404 128599.804688 91.039352 403253.125 92.788834 190466.046875 96.864944 236347.640625 97.028687 1172191.5 99.044418 325637.4375 116.2742 136523.140625 124.285652 150993.578125 127.038872 1630781.875 145.049332 1438598.75 200.821579 135117.921875 302.978302 439673.5625 303.049255 62008680.0 465.101898 22926210.0 END IONS BEGIN IONS PEPMASS=303.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HESPERETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HESPERETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O INCHI="InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427965 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427965 SCANS=489 50.72327 54478.230469 54.901466 62936.140625 60.759232 99077.507812 60.761974 99332.625 64.655472 64173.972656 96.866531 121310.648438 109.324112 62773.515625 111.007896 95419.351562 125.059502 62618.675781 137.059692 256619.421875 145.027283 110310.75 151.039337 77426.515625 151.075287 352693.5625 153.018036 6010457.0 171.028702 572405.125 175.075134 105960.164062 177.054398 11533399.0 179.017517 120419.257812 179.03363 2464991.25 195.098038 181514.71875 201.054825 220035.28125 204.055176 61988.871094 214.366516 79308.59375 219.064682 240459.9375 220.742386 58945.230469 224.945602 145079.984375 237.073837 99112.78125 240.635727 61045.363281 261.075287 203574.171875 285.074707 613345.9375 303.085754 20869834.0 END IONS BEGIN IONS PEPMASS=611.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HESPERIDIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HESPERIDIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O INCHI="InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427966 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427966 SCANS=489 50.428303 145283.265625 53.64127 112743.140625 55.466751 119963.234375 56.41927 121992.8125 57.034237 395438.6875 60.764843 228130.84375 60.76741 184781.34375 64.873024 146715.046875 69.034348 639753.875 70.751305 134400.6875 71.049835 7003628.0 71.052864 109691.976562 74.571136 136445.109375 75.04464 329500.125 75.640205 129124.1875 83.049568 248126.125 85.023689 240502.203125 85.028931 9024189.0 85.034363 148903.46875 87.044754 199156.203125 90.494415 162832.875 99.370743 125854.335938 111.044235 208947.125 129.054596 4570056.5 147.065094 904535.625 151.075439 226076.421875 153.01767 1734508.875 171.028305 164121.984375 177.05455 1122589.875 179.033615 622407.0 179.901489 130306.265625 195.028717 2168815.0 219.028931 1019692.1875 232.726089 138254.359375 245.043961 465579.3125 260.565338 141681.53125 261.038849 186125.125 263.054901 2640878.0 281.065094 769208.0 299.076935 175870.359375 303.085785 37258640.0 312.267853 168555.609375 315.085419 663830.4375 326.203461 132645.421875 327.084778 727096.375 345.096161 1537434.125 349.302521 134001.640625 355.06662 139794.578125 369.095856 1523946.0 395.110901 735615.0625 413.122559 1297998.625 431.134064 368403.375 449.083221 168385.78125 449.146088 399517.875 END IONS BEGIN IONS PEPMASS=546.27 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HOMOHARRINGTONINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HOMOHARRINGTONINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O INCHI="InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427967 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427967 SCANS=584 60.693371 28845676.0 60.696819 125949608.0 61.628517 5665182.0 65.830307 5791443.5 74.535126 6296292.5 76.937851 5465675.5 85.269432 5608202.0 96.863998 5299064.0 98.61393 7035781.5 100.0765 5583029.0 103.970879 5397371.5 109.064827 17195976.0 111.731461 5539098.0 120.080956 7479719.5 126.091339 19182016.0 136.564789 7745891.0 150.091293 45933280.0 167.962555 5633551.0 171.976898 4880453.5 176.070526 39556508.0 187.430634 8566784.0 199.075058 6057584.5 215.069443 16906136.0 223.07515 14454026.0 226.085617 52560628.0 227.093399 36242192.0 229.086609 12460228.0 229.108826 7884839.0 237.090012 7931441.5 240.100449 9672867.0 251.106461 60923468.0 253.085571 21101284.0 255.100937 20975608.0 266.117004 81906336.0 267.123627 15768057.0 269.117096 15199815.0 281.115753 29898430.0 284.127411 70692808.0 298.143311 2606103808.0 298.212952 18936326.0 316.154022 110636640.0 528.253296 8469725.0 546.269165 2193620224.0 546.441956 15461037.0 END IONS BEGIN IONS PEPMASS=1091.53 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HOMOHARRINGTONINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HOMOHARRINGTONINE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O INCHI="InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427968 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427968 SCANS=576 97.587616 81489.015625 118.521461 81075.1875 126.09108 112655.453125 136.564667 504788.71875 150.090729 158060.40625 176.070297 257797.578125 215.067963 108759.867188 226.085037 145217.796875 227.09436 180325.296875 251.105621 327915.84375 266.117126 347312.4375 271.137482 89297.546875 281.115387 168622.109375 284.127258 385143.03125 298.14328 18820478.0 298.213074 151426.296875 316.15329 409644.90625 369.760101 101228.78125 546.094055 585736.75 546.129761 400553.875 546.269043 89966280.0 546.40741 639155.4375 546.442261 689547.875 546.490845 222026.25 759.521301 107047.179688 928.402161 127448.320312 1103.800781 111991.523438 END IONS BEGIN IONS PEPMASS=449.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HOMOORIENTIN_ISOORIENTIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HOMOORIENTIN(ISOORIENTIN) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427969 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427969 SCANS=531 60.774208 646729.1875 64.452713 390700.625 67.182686 353209.84375 81.960838 403269.0 96.867462 644904.8125 195.867828 406290.65625 287.055176 2585612.5 289.296265 380739.59375 299.054321 46305096.0 311.054169 2583776.0 325.069214 880732.875 327.049103 727432.75 329.064819 44540368.0 339.085907 3713617.25 349.067627 389504.6875 353.06485 37118348.0 365.065002 5441263.0 367.081818 3015645.5 377.06485 7239749.5 383.075439 19711604.0 395.075531 21686338.0 395.116882 294600.28125 406.479156 407617.90625 413.086029 22836708.0 431.096283 9079677.0 449.108429 1854800.75 END IONS BEGIN IONS PEPMASS=243.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HUPERZINE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HUPERZINE A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3 INCHI="InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427970 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427970 SCANS=621 56.53064 5634095.0 58.60128 4793502.5 60.198982 9681948.0 60.201786 5107736.0 71.805489 3408858.25 82.10392 3277851.75 85.145508 3510366.0 96.863075 4626834.5 96.868332 5878458.0 106.065376 4356616.5 117.007401 3521940.0 134.060089 16415991.0 134.34082 3229115.75 148.896179 3708446.75 158.059174 4556959.5 170.096497 5293932.0 171.869308 4115410.25 184.075439 43870504.0 186.090652 3973384.5 196.07489 7762671.5 197.083191 58890972.0 198.090988 66262868.0 198.127335 16551586.0 208.111664 12183887.0 210.089996 5196887.5 210.824951 5225177.5 211.09874 39103116.0 224.106964 10037483.0 226.075745 11734269.0 226.086563 8734035.0 226.122162 1866780288.0 226.167862 11301479.0 226.181351 6467509.5 243.148743 900782656.0 END IONS BEGIN IONS PEPMASS=485.291 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HUPERZINE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HUPERZINE A 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3 INCHI="InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427971 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427971 SCANS=557 60.762344 557908.25 60.787086 601911.375 72.771057 234172.75 96.865257 652472.0 179.079941 302156.71875 226.121902 677974.8125 243.097214 936626.6875 243.148697 147580368.0 243.188629 540013.0 243.2005 1067492.875 251.607437 298812.125 349.840729 356872.8125 403.657959 307859.9375 439.26593 349390.8125 END IONS BEGIN IONS PEPMASS=290.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HYOSCYAMINE_L.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="HYOSCYAMINE, L" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 INCHI="InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427972 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427972 SCANS=590 56.170246 4939833.0 61.609016 5021462.0 67.054916 4918117.5 67.171707 4280386.5 72.543343 17512064.0 75.306824 4667818.0 91.054909 7771632.5 93.070137 46699196.0 103.054703 4687259.5 106.637367 5083865.5 121.065216 6673520.5 124.112114 489086496.0 142.122421 5951889.0 184.907944 4964763.0 260.163513 22282452.0 267.0672 5029934.5 290.106537 38241960.0 290.122223 26932568.0 290.174377 6023907840.0 290.241974 39212432.0 290.298065 7460920.5 END IONS BEGIN IONS PEPMASS=616.312 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HYPACONITINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HYPACONITINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC INCHI="InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427973 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427973 SCANS=596 58.251503 7176480.0 61.601818 6344281.0 61.80682 8566826.0 61.810265 36985152.0 68.475189 46581892.0 68.479332 177230704.0 80.454285 4654579.5 105.033585 11058046.0 106.974075 4976451.5 109.151085 4475111.0 126.155663 5284012.0 136.338425 4713057.5 154.074921 21409982.0 155.62291 4836420.5 181.363373 4597565.5 187.802856 4539700.0 338.174164 30398682.0 464.240784 7962091.5 492.237793 8606322.0 496.271393 23041354.0 524.263855 135389088.0 556.290405 680463296.0 584.285706 107715376.0 616.103577 19767364.0 616.145874 17340328.0 616.312012 3428238336.0 616.51886 22050352.0 END IONS BEGIN IONS PEPMASS=465.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/HYPEROSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=HYPEROSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427974 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427974 SCANS=519 50.470276 276848.5625 60.778431 401027.625 61.029205 2129775.5 61.70927 310166.03125 73.028969 924400.4375 85.028931 3847955.5 91.039436 4492464.5 96.407806 310481.34375 97.028572 1545930.0 127.038818 1139220.125 145.049271 1014305.75 220.595215 325246.3125 226.722595 285985.59375 226.766022 329020.6875 302.977539 417373.6875 303.049347 70041656.0 END IONS BEGIN IONS PEPMASS=257.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/ISOLIQUIRITIGENIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ISOLIQUIRITIGENIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)O INCHI="InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427975 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427975 SCANS=501 60.785217 935759.6875 63.418533 422091.8125 64.269852 1090255.125 68.827118 399716.09375 96.863899 510762.28125 111.044098 497407.71875 119.049477 502141.90625 123.043747 892424.75 135.043839 591568.4375 137.023148 30232024.0 142.508041 498605.25 147.032104 1119306.375 147.043854 23199062.0 147.052811 453611.78125 148.745834 439829.84375 155.033463 1199358.0 163.03894 2348534.5 185.467255 485373.25 187.075302 443383.96875 204.812103 463403.21875 211.074631 4194335.0 215.070404 518421.1875 229.086411 879870.5625 239.069885 10546108.0 242.057175 2097912.5 250.107224 463159.34375 257.024719 1597685.0 257.080353 255226592.0 END IONS BEGIN IONS PEPMASS=471.347 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/KETO_B_BOSWELLIC_ACID_11.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427976 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427976 SCANS=483 51.772392 201006.640625 52.369202 2582303.75 52.371964 12000017.0 59.644203 1192516.25 59.909336 227638.5625 69.07077 236985.984375 95.08606 544591.125 96.862473 433393.3125 96.868912 370124.0625 104.878517 209381.1875 115.85099 229468.5625 117.834846 1089575.875 121.101357 334325.40625 133.10083 329720.375 137.131104 314605.59375 144.565857 260071.1875 159.116516 247106.953125 161.132202 460519.0625 168.553253 237265.96875 171.116577 245998.359375 175.147385 248510.609375 205.121765 371089.125 207.137482 630521.75 215.179047 325171.71875 219.137695 745438.75 229.121979 314015.3125 233.189972 1597304.875 243.207336 262674.125 247.133438 607197.5 254.858521 243220.4375 265.14325 3394260.75 269.226685 603205.1875 282.578827 213189.375 283.152771 804433.1875 327.155182 259979.3125 407.33197 1304059.75 425.340607 569591.9375 435.323914 451571.21875 453.336121 1569018.375 471.208008 1440100.25 471.346222 213664560.0 471.457611 1047407.5 471.486053 1524814.5 END IONS BEGIN IONS PEPMASS=941.687 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p1_pos/KETO_B_BOSWELLIC_ACID_11.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="KETO-B-BOSWELLIC ACID, 11" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C INCHI="InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427977 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427977 SCANS=521 87.492744 107976.148438 96.867424 150162.46875 102.849014 117086.671875 110.740639 146377.109375 117.834702 518967.125 135.151733 98527.992188 204.022812 109533.3125 265.142792 328326.90625 279.815491 107292.945312 453.340668 133675.1875 471.167236 276280.59375 471.207214 997028.625 471.234314 784984.5 471.346161 130443208.0 471.457306 689610.25 471.485626 962163.0 599.932739 135848.4375 END IONS BEGIN IONS PEPMASS=310.036 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ARISTOLOCHIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI="InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427978 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427978 SCANS=729 57.007648 8400.753906 73.6866 10063.178711 74.746964 10505.436523 74.895554 7977.700195 96.868027 26040.087891 121.271912 8818.344727 127.097244 8959.897461 164.910629 10075.341797 231.142456 9324.106445 239.035507 22768.287109 243.32872 8090.574219 250.027832 35257.609375 251.033905 8927.668945 266.046356 8647.491211 280.663116 8019.649902 318.891815 8998.277344 333.199371 10265.927734 END IONS BEGIN IONS PEPMASS=621.079 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ARISTOLOCHIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI="InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427979 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427979 SCANS=728 50.956528 8971.936523 52.331169 9687.415039 52.980293 10332.035156 57.604694 9211.386719 60.301071 28931.484375 61.39814 9283.165039 67.839142 9736.962891 68.733582 10915.560547 69.547127 9902.365234 70.328094 8593.619141 94.979576 13017.820312 96.863335 17188.882812 105.276619 9855.779297 161.830719 10846.330078 162.550476 9864.793945 187.958954 11468.116211 227.435989 8616.470703 230.40538 11026.580078 236.048111 15949.916992 239.03418 33900.070312 244.26268 9972.881836 250.02713 14272.914062 253.956451 9262.548828 266.046295 35220.140625 312.106476 10120.891602 325.437561 11642.265625 END IONS BEGIN IONS PEPMASS=643.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ARISTOLOCHIC_ACID_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI="InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427980 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427980 SCANS=647 60.29974 38444.5 77.026215 8960.160156 89.232529 10083.604492 93.791664 11093.245117 96.864517 18170.421875 100.909111 9766.091797 114.974808 965125.75 134.119553 11943.668945 134.306503 10991.007812 164.049652 12570.724609 166.065308 11815.480469 195.044662 36918.558594 210.032898 24600.970703 210.054642 23265.097656 211.040298 16379.628906 220.039902 31722.019531 236.048141 133216.78125 237.042831 69765.0625 239.035004 195401.046875 250.027145 14820.474609 266.046143 1802644.75 268.03833 30695.890625 286.654449 10793.216797 298.21405 10540.720703 379.02005 18926.708984 END IONS BEGIN IONS PEPMASS=191.035 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ISOSCOPOLETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ISOSCOPOLETIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C2C=CC(=O)OC2=C1)O INCHI="InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427981 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427981 SCANS=602 51.335049 106672.773438 92.254326 112748.320312 104.024971 112145.820312 147.006958 148698.25 148.014969 548357.3125 175.978378 583084.625 176.010498 88874824.0 176.042679 531580.625 177.013947 434736.53125 190.999069 200086.34375 191.034164 30997148.0 192.037582 252711.828125 END IONS BEGIN IONS PEPMASS=577.156 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFERITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFERITRIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427982 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427982 SCANS=471 54.460777 74951.554688 64.126427 152023.203125 64.130028 710322.5 71.259567 70552.492188 83.566772 79564.085938 96.861137 127606.617188 96.867966 308690.84375 111.748444 64378.605469 147.719559 73870.054688 153.126495 70373.867188 181.003571 68103.09375 184.327713 73619.9375 255.026321 155394.84375 269.047058 105615.1875 283.0242 1182007.5 284.032928 212238.125 285.040497 27449274.0 285.125122 102336.265625 430.090668 14964988.0 430.975555 273011.71875 431.09848 44576508.0 577.156921 11998388.0 END IONS BEGIN IONS PEPMASS=1155.32 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFERITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFERITRIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427983 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427983 SCANS=473 208.226212 19595.671875 224.062424 23053.021484 227.033142 48361.757812 255.029968 88579.960938 283.020752 280721.90625 284.031067 63609.71875 285.040222 4541596.0 286.043304 198367.25 305.83902 19440.796875 430.090118 3196399.0 430.973724 184856.25 431.00058 109320.171875 431.098175 29114402.0 431.193726 192393.5625 431.218842 161708.3125 431.359009 33375.300781 432.101593 2273936.75 433.101898 27919.455078 576.697449 61586.074219 576.805725 50330.886719 576.859497 84578.695312 576.912598 171439.5625 576.965637 586779.5 577.004517 298590.5 577.15625 79080184.0 577.306519 602499.9375 577.343628 559275.0 577.400085 195059.609375 577.454651 88348.757812 577.504211 49306.644531 577.563843 69934.328125 578.159424 8618562.0 578.346802 56513.894531 579.161194 209500.28125 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFEROL_4_PRIME_GLUCOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFEROL-4'-GLUCOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427984 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427984 SCANS=806 53.723251 113051.460938 83.926193 110812.8125 89.820496 132223.96875 96.861275 252176.28125 96.868134 562635.8125 114.006546 133717.703125 120.306602 125046.765625 122.963776 122249.882812 125.023117 252819.421875 151.002548 1248420.625 153.016602 152101.484375 169.011795 117197.617188 174.030945 251617.390625 178.997482 359096.625 181.048584 129168.367188 184.270523 130839.585938 209.944275 112490.171875 211.066208 138564.5625 227.033905 238329.78125 243.028168 223109.15625 255.030548 585179.8125 256.036346 213096.234375 284.032837 26366968.0 285.040527 18770112.0 299.056244 247274.25 327.051147 1378577.25 356.627686 154605.125 383.986511 132704.890625 386.860809 139345.109375 432.917969 152696.015625 446.928345 246659.9375 446.964447 507891.125 446.991028 355073.9375 447.093658 75443944.0 447.22168 583217.25 END IONS BEGIN IONS PEPMASS=895.194 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFEROL_4_PRIME_GLUCOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFEROL-4'-GLUCOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427985 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427985 SCANS=483 96.865128 81607.734375 111.771927 89027.820312 151.002609 83597.664062 155.15062 76050.421875 223.211517 73854.398438 227.034821 76645.992188 255.029495 157315.546875 284.03302 1710476.75 285.040527 3792955.5 285.072998 96557.898438 327.051544 198795.609375 330.189423 65890.445312 446.964661 448097.09375 446.990112 244759.203125 447.093658 56566648.0 447.196075 386853.90625 447.221832 414504.6875 447.29483 91251.03125 448.096375 317065.375 END IONS BEGIN IONS PEPMASS=285.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFEROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFEROL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427986 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427986 SCANS=482 55.255558 314721.53125 57.057991 307136.6875 65.738884 265080.15625 66.734764 276332.46875 71.259216 1083693.75 71.262711 502403.9375 75.357956 340598.15625 96.86161 558954.375 96.867683 1033864.3125 151.00238 3671047.0 223.02861 745885.9375 225.462646 372077.75 257.045685 1182636.375 284.956024 811577.125 284.974762 2465598.25 284.9888 1422131.5 285.040619 335519520.0 285.092834 2401903.5 285.10553 2394755.25 285.180786 538951.6875 END IONS BEGIN IONS PEPMASS=571.088 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/KAEMPFEROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=KAEMPFEROL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427987 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427987 SCANS=645 61.03207 115817.304688 71.259247 225897.0 94.302452 113219.359375 96.86599 495230.125 113.441925 100484.6875 151.002701 189240.328125 209.211502 140188.875 274.26059 128670.34375 284.974762 418466.65625 284.990173 182806.78125 285.040649 51192320.0 285.105621 366473.625 368.401917 114871.898438 370.428314 117751.734375 382.526031 138064.390625 422.775238 115019.8125 END IONS BEGIN IONS PEPMASS=359.15 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LARICIRESINOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LARICIRESINOL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O INCHI="InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427988 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427988 SCANS=464 50.832176 17254.722656 54.54887 15187.21582 60.218323 55420.003906 77.015785 20383.941406 82.283974 49503.316406 90.717102 18818.648438 96.866798 36744.234375 121.028435 51998.699219 122.036148 30093.738281 123.043861 62164.722656 126.944885 19981.1875 131.433884 18639.853516 136.051376 127543.414062 137.059357 80143.273438 149.023026 82148.03125 150.031387 172589.53125 159.044159 79821.757812 160.051544 290164.5 161.059891 56135.226562 163.039078 146681.640625 164.046799 252533.40625 167.674088 18398.902344 173.059402 30537.519531 174.067093 25436.398438 175.07547 2064839.5 177.054611 302205.1875 177.601822 19237.427734 178.046371 30002.322266 178.062546 1209821.875 178.078629 27966.955078 191.070724 59111.960938 192.07843 995794.1875 193.086288 579469.125 223.096649 39442.421875 298.120819 22367.167969 299.128937 61070.859375 314.116272 183773.984375 329.139679 14089745.0 329.221344 83903.976562 344.128113 34948.382812 359.111664 31860.109375 359.150574 92023.578125 END IONS BEGIN IONS PEPMASS=255.066 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LIQUIRITIGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LIQUIRITIGENIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427989 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427989 SCANS=638 59.733536 646921.9375 59.736816 455925.3125 63.766144 225586.640625 91.017334 1767958.0 93.03302 359164.40625 96.868118 686139.0625 98.82682 246295.625 119.048836 48744416.0 119.066353 326640.71875 130.176682 241013.828125 135.007523 91449224.0 135.015366 1691839.75 135.024063 341492.875 135.0289 809808.25 145.028183 459051.125 149.023224 487302.53125 153.005402 226910.8125 153.018143 10538725.0 153.030914 315842.9375 161.02301 261336.53125 166.697876 219238.125 193.33107 227999.203125 255.010635 604956.3125 255.066254 97054264.0 255.12146 789333.125 263.918701 225304.71875 END IONS BEGIN IONS PEPMASS=511.14 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LIQUIRITIGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LIQUIRITIGENIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427990 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427990 SCANS=489 58.787529 235173.421875 60.729214 408269.53125 62.812622 200823.90625 74.868362 233187.9375 92.604004 230759.59375 96.864555 322477.3125 119.048416 1691779.5 135.007584 3930558.75 153.018417 785113.5625 183.478973 217697.046875 225.136948 205765.90625 255.011124 402873.5 255.066284 53663356.0 260.030518 220730.390625 309.151642 231969.53125 END IONS BEGIN IONS PEPMASS=435.151 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LOGANIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LOGANIN M+FA-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O INCHI="InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427991 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427991 SCANS=470 53.620293 67344.164062 59.771912 239017.0625 59.775227 158336.171875 69.238068 59037.515625 77.129433 51327.15625 96.862625 135940.125 96.868576 139658.5 101.022949 821115.875 120.931038 59996.28125 127.038902 271933.0625 227.073059 136463.171875 227.09201 6746231.0 350.930939 66031.8125 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LUTEOLIN_7_O_GLUCOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LUTEOLIN-7-O-GLUCOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427992 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427992 SCANS=458 50.515488 69765.609375 56.88393 69690.5625 86.143463 70661.632812 96.86219 281021.625 96.869392 261589.359375 109.945084 87262.960938 119.415199 76650.726562 122.259605 69144.648438 144.652451 83805.109375 182.311386 73183.921875 213.956635 71789.429688 231.947906 86258.164062 278.900238 77736.132812 284.032135 1504681.25 284.062317 97931.015625 285.040558 31035760.0 285.105743 199643.265625 327.051025 720559.8125 357.064026 88602.523438 446.965363 341691.4375 446.991913 281429.6875 447.093628 46690988.0 447.197327 194334.875 447.222321 307825.0625 END IONS BEGIN IONS PEPMASS=895.194 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LUTEOLIN_7_O_GLUCOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LUTEOLIN-7-O-GLUCOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427993 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427993 SCANS=477 64.583656 30236.914062 65.875542 32816.59375 70.326462 26256.808594 96.865364 109287.4375 111.772141 51081.226562 204.618332 32330.480469 241.108337 30017.558594 243.087662 29427.564453 284.029724 205558.4375 285.017059 62300.960938 285.040527 3036516.75 327.049774 61522.703125 446.927887 64926.765625 446.965057 207945.75 446.990173 147336.546875 447.093628 28717532.0 447.195892 194371.953125 447.221771 200796.765625 448.096771 307384.59375 494.822662 30716.445312 647.077454 34109.398438 END IONS BEGIN IONS PEPMASS=285.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LUTEOLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LUTEOLIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427994 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427994 SCANS=578 51.914364 193988.296875 69.287743 182050.828125 69.459572 221735.96875 71.259315 882692.375 87.851616 195368.15625 96.863777 589099.25 133.028687 1440232.625 151.00293 348056.03125 151.2202 215432.859375 173.958176 203629.84375 217.050766 370340.65625 223.027817 956930.875 241.04924 291726.5 284.955872 555431.4375 284.975586 1642787.125 284.988647 1694184.25 285.040649 269671712.0 285.093201 1262421.25 285.107025 2029135.875 285.123901 687952.8125 287.231079 232471.078125 END IONS BEGIN IONS PEPMASS=571.088 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/LUTEOLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=LUTEOLIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427995 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427995 SCANS=507 58.569977 140140.296875 60.715656 200411.1875 69.320213 122819.59375 71.259155 357167.375 71.262894 151496.0 74.237366 120509.960938 96.867577 150344.140625 133.028992 437294.34375 186.993408 139864.3125 205.946381 131653.875 284.974701 549923.8125 284.990265 346204.25 285.040741 77235968.0 285.105682 512232.125 END IONS BEGIN IONS PEPMASS=421.078 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/MANGIFERIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=MANGIFERIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427996 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427996 SCANS=518 72.366409 142702.984375 82.89167 142474.65625 92.221642 150967.859375 96.861893 391484.96875 96.86866 548612.125 97.524269 147999.046875 100.846115 171289.875 219.07901 159391.078125 258.013367 287691.25 259.024658 4211906.5 259.050018 305802.125 271.024261 1272523.625 272.032471 560538.6875 299.020966 352900.21875 301.035553 60100604.0 313.034485 767558.875 321.890289 193568.890625 331.046265 55290448.0 343.046234 1292477.375 355.042755 260143.671875 361.056274 886007.0625 373.056213 805249.0625 385.056732 1278077.75 403.012482 370335.9375 403.067291 10182544.0 421.078217 32256848.0 END IONS BEGIN IONS PEPMASS=843.163 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/MANGIFERIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=MANGIFERIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427997 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427997 SCANS=513 60.716011 68987.132812 96.867851 42579.101562 99.539978 34592.609375 133.252792 35342.4375 150.701187 40199.164062 224.753204 39005.609375 245.184601 40137.785156 259.02475 138505.96875 271.024811 70698.867188 272.029938 48777.929688 292.382935 39789.511719 301.035522 5713867.5 331.046265 3885356.5 332.415314 37301.5625 373.056641 42394.648438 379.428284 45896.535156 403.067352 1047969.125 403.108368 32445.224609 421.078217 14388877.0 421.195404 114197.203125 422.082794 139925.125 475.444458 38796.269531 601.470032 40624.972656 747.096313 50904.390625 END IONS BEGIN IONS PEPMASS=409.166 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/MANGOSTIN_ALPHA_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="MANGOSTIN, ALPHA" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C INCHI="InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427998 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427998 SCANS=524 66.17485 240731.421875 96.861946 433572.09375 96.868622 699072.5 97.627556 205453.265625 102.290627 448516.84375 103.157745 230108.96875 222.487976 306659.21875 250.400497 228296.375 262.56781 291612.8125 312.662384 257996.28125 326.080078 458472.75 339.086578 7630125.0 340.100342 297201.625 351.050232 305945.71875 351.087219 21247934.0 353.101227 508128.9375 365.102356 632576.75 375.123779 845122.8125 376.133484 294664.0 377.139709 7396873.0 379.118835 444952.375 393.134796 489500.09375 394.142334 51474188.0 409.052612 1631154.0 409.165924 244630192.0 409.253784 1337567.0 409.27948 1510079.25 426.133057 269016.125 END IONS BEGIN IONS PEPMASS=819.339 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/MANGOSTIN_ALPHA_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="MANGOSTIN, ALPHA" 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C INCHI="InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011427999 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011427999 SCANS=519 59.911987 55867.320312 59.914619 245612.125 77.324516 59467.835938 85.240448 55705.355469 96.862442 99694.554688 96.868286 135166.96875 102.290565 82461.59375 105.646004 58290.53125 273.186981 63708.128906 287.227509 58922.089844 339.08902 173387.671875 345.787415 57733.191406 351.085144 463319.53125 377.138885 116781.492188 394.141724 1350949.75 409.054626 162557.5 409.166016 26313160.0 410.17038 205023.296875 460.389557 65197.585938 815.698181 74200.195312 END IONS BEGIN IONS PEPMASS=271.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NARINGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NARINGENIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428000 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428000 SCANS=488 54.954269 285809.5625 59.686264 620831.75 59.68927 1556417.375 61.065037 279083.1875 62.009869 336746.25 63.022415 412311.3125 65.001602 782959.4375 65.034966 320500.4375 67.76458 813042.75 83.012161 651581.625 93.027527 592261.0 93.033096 9139470.0 96.866211 1229037.625 102.225334 289161.90625 107.012497 2750629.0 112.784843 295395.9375 118.526001 312616.53125 119.048813 14131206.0 125.02272 1326319.5 130.977768 371479.625 145.028183 558666.4375 150.638046 274655.4375 151.002518 82530888.0 165.01828 2941905.5 169.013321 895214.6875 177.018341 14207967.0 227.070557 1215781.875 271.06134 234319344.0 271.108948 1605558.375 271.121521 1517104.875 271.192291 458486.03125 277.930054 342345.25 END IONS BEGIN IONS PEPMASS=543.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NARINGENIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NARINGENIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428001 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428001 SCANS=513 60.534218 406731.46875 61.908516 202230.65625 96.86422 269538.625 100.261902 221775.71875 118.122047 225719.390625 128.845154 208445.953125 151.002823 1286417.0 177.018066 426720.75 202.609787 226968.5 271.061401 47667768.0 416.959869 217275.65625 425.200836 210905.484375 458.449463 279336.25 566.914124 215851.984375 END IONS BEGIN IONS PEPMASS=579.172 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NARINGIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NARINGIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428002 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428002 SCANS=458 51.013763 665647.75 58.468811 73135.476562 64.350342 235838.296875 64.354126 1829534.25 75.089592 76531.789062 80.119331 93590.585938 96.864746 335141.28125 115.03698 83732.070312 119.048729 236040.84375 125.023186 150049.609375 134.680206 89248.492188 145.028305 800425.3125 150.990112 145954.75 151.00238 3225758.75 151.011688 82781.34375 175.002411 160728.15625 177.018173 562230.125 193.014267 429502.25 211.025116 87134.148438 235.003662 112873.367188 235.024857 1258507.625 246.303711 78129.617188 253.034317 150797.984375 255.748352 86111.15625 271.061401 14152122.0 277.034668 113805.429688 295.061432 153702.984375 297.064423 89345.609375 313.072113 1559469.25 339.07077 580904.125 355.08371 124032.414062 357.082825 125609.132812 373.093353 784403.125 388.113495 96718.796875 415.102753 92499.351562 417.117554 150404.234375 433.135437 231295.625 441.10434 332285.78125 459.115723 13494871.0 473.130005 154729.203125 544.192627 91309.6875 578.983032 268258.21875 579.172729 31882694.0 579.363098 250703.25 END IONS BEGIN IONS PEPMASS=1159.35 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NARINGIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NARINGIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428003 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428003 SCANS=466 177.016647 94053.179688 193.012695 25395.605469 235.024429 213985.03125 253.032654 27021.365234 269.043396 61842.730469 271.061249 2760508.0 271.087799 46487.988281 272.063721 113157.75 272.089172 24425.949219 295.061218 42712.472656 313.071777 376795.6875 314.075104 24537.363281 339.071747 97770.734375 343.082184 43940.945312 357.087646 22263.794922 373.093353 365324.5 415.106506 40811.574219 417.117401 141468.859375 433.121918 76232.257812 441.105499 57413.347656 459.115417 5321250.0 460.120148 315368.59375 473.128571 47638.460938 561.16217 65130.9375 577.158447 551544.5625 578.164001 298784.15625 578.759644 62954.804688 578.875732 84297.367188 578.927917 212780.875 578.981506 652087.0625 579.020386 435135.21875 579.172241 83534784.0 579.323975 518298.9375 579.361816 564958.0 579.419495 191184.453125 579.470154 88966.992188 579.524048 61326.855469 579.640076 44276.976562 579.985718 54892.9375 580.175598 7902509.0 581.179138 287517.09375 END IONS BEGIN IONS PEPMASS=611.198 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NEOHESPERIDIN_DIHYDROCHALCONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NEOHESPERIDIN DIHYDROCHALCONE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428004 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428004 SCANS=452 54.464405 125365.523438 54.573738 186890.75 56.322578 119828.070312 67.515587 104345.53125 67.908699 357265.75 67.912689 3145538.0 71.677216 99322.898438 73.51178 100697.757812 88.823441 112667.070312 96.866257 1013088.625 97.544716 118040.640625 125.022934 1637825.25 137.664719 132228.984375 149.023239 152329.59375 151.117325 121953.351562 158.225037 122992.921875 167.033096 136518.171875 209.045105 303235.0 271.085175 149741.84375 296.009583 112558.03125 303.087585 19205366.0 313.092407 313713.46875 327.08783 2692754.25 345.097931 1891132.25 357.098602 737919.25 369.098846 407348.6875 387.108215 1569371.125 399.105621 133149.21875 405.119324 2008152.375 429.12265 172696.1875 431.135223 601343.25 433.134613 1133107.0 447.131592 437723.34375 449.146515 746465.5625 465.139984 234041.109375 491.156708 3788970.0 593.188416 469440.6875 596.175415 222262.328125 610.993835 373415.9375 611.198975 53950840.0 611.406311 391900.5 END IONS BEGIN IONS PEPMASS=1223.4 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/NEOHESPERIDIN_DIHYDROCHALCONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=NEOHESPERIDIN DIHYDROCHALCONE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428005 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428005 SCANS=477 94.705231 55517.21875 96.861916 123726.859375 96.868454 113461.96875 125.023018 567902.3125 152.799637 319859.3125 166.025055 67030.320312 172.739456 50164.703125 209.044769 208718.65625 209.271255 47753.453125 288.063171 76304.765625 303.087463 7956629.5 304.092499 88564.953125 309.337921 51769.644531 313.093872 93977.046875 327.087555 1605124.875 345.098328 974302.125 357.098114 371253.21875 368.457397 64818.90625 369.099121 233674.921875 375.109955 184431.96875 387.109741 1097986.875 405.119171 2882699.25 406.12323 59425.3125 411.111053 52055.050781 424.843384 53710.648438 429.118073 265948.53125 431.13446 578832.75 433.135468 922198.4375 434.137726 68905.773438 445.284149 56654.183594 447.129944 462299.71875 449.146027 910577.9375 449.201263 81158.53125 465.141266 225247.546875 491.100525 44556.867188 491.155762 3124450.75 492.68222 56097.015625 593.188904 893614.5 596.177368 190805.109375 610.76355 84298.476562 610.876831 166924.984375 610.93158 321777.84375 610.99353 991662.1875 611.034241 929395.5 611.198547 142118320.0 611.362854 621030.5625 611.406128 1048945.75 611.463318 323461.0625 611.522156 165280.1875 611.579712 99760.773438 611.692017 89236.007812 612.202271 4085932.0 612.306824 64649.433594 613.205078 127001.257812 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ORIENTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ORIENTIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428006 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428006 SCANS=465 64.370544 67466.171875 81.761894 133755.421875 96.862534 251028.765625 96.869255 183215.453125 133.028778 268013.90625 199.491089 93029.578125 285.040649 738245.0 297.040649 1566876.25 298.047485 213934.609375 299.057831 248139.1875 325.03598 332997.6875 326.948792 122519.015625 326.971222 375412.8125 327.0513 53726832.0 327.116241 216819.5 327.132202 457557.375 339.051697 468893.4375 343.791626 73795.484375 357.06189 20798734.0 369.061432 2164080.5 369.105347 149571.0625 381.063232 130459.734375 393.062347 1050939.125 399.072144 225763.8125 411.072937 247210.8125 447.028931 178688.65625 447.093842 8948606.0 END IONS BEGIN IONS PEPMASS=895.194 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/ORIENTIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ORIENTIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428007 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428007 SCANS=484 92.455734 57345.746094 94.861084 53507.1875 96.863937 160429.65625 96.869354 67752.289062 133.028015 110486.453125 133.596008 52486.632812 138.298553 70845.828125 264.218567 61028.472656 285.041229 150423.8125 297.040375 191059.015625 327.051178 23503916.0 327.132385 167654.609375 328.054352 183195.890625 329.3396 77480.8125 350.345306 64016.222656 357.061829 8627027.0 369.061096 1046186.8125 393.062408 496797.25 399.073853 144407.140625 411.072601 220395.4375 429.084839 87816.070312 447.093719 23856064.0 447.222748 163334.546875 448.097595 184020.6875 542.682922 75195.78125 END IONS BEGIN IONS PEPMASS=341.109 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/PALATINOSE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PALATINOSE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O INCHI="InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428008 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428008 SCANS=460 59.007908 46576.453125 59.012321 2526319.0 61.612339 36122.484375 71.012299 2185271.5 71.015259 38802.761719 72.482697 35699.1875 73.027962 283635.75 83.012352 42942.753906 85.028084 151248.5625 87.007385 185062.25 89.022903 5786616.5 90.034119 29306.839844 95.012482 60510.019531 96.865723 167754.328125 99.007233 37395.296875 101.022964 3980778.25 113.023026 1548935.25 115.038437 50470.355469 119.027061 45745.03125 119.033623 2765534.25 125.023201 96268.5625 125.52092 33816.71875 131.033844 362792.0 143.033798 704388.9375 149.044296 302814.46875 161.044418 719651.25 161.056702 47504.371094 179.032074 50555.894531 179.039185 86383.625 179.055222 2533609.25 221.042999 43255.492188 221.047424 25704.654297 221.066208 2766545.75 222.764145 34168.464844 250.875198 33923.996094 END IONS BEGIN IONS PEPMASS=683.225 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/PALATINOSE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PALATINOSE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O INCHI="InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428009 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428009 SCANS=483 59.009338 91191.679688 59.012253 1484493.5 59.015148 38968.246094 60.160614 154805.078125 69.197945 39006.199219 71.008247 64071.90625 71.012238 1309401.5 73.027733 142673.46875 85.027794 193633.84375 87.00708 187584.65625 87.043449 75566.273438 87.116676 41202.726562 89.022865 4784933.0 96.867195 80228.226562 99.043633 49487.003906 101.022949 4439592.0 101.028229 64282.453125 101.029892 97822.726562 103.217209 37167.75 107.033447 133883.015625 113.023026 1246406.75 115.038544 57422.082031 119.02478 83271.796875 119.033569 2791856.0 119.039864 52104.226562 119.042282 86289.851562 125.022919 91524.742188 131.033737 438096.4375 143.033844 1125932.75 143.043884 36749.273438 145.00499 43048.515625 149.044342 330149.375 161.044373 1811681.25 179.022614 58419.511719 179.055145 11776139.0 217.8452 39148.765625 221.043991 108642.898438 221.066116 4148952.25 243.65329 46488.925781 281.08847 54192.472656 323.098999 89931.5 341.109711 165833.828125 467.692749 53042.671875 571.512756 46467.972656 END IONS BEGIN IONS PEPMASS=389.124 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/POLYDATIN_PICEID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=POLYDATIN(PICEID) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI="InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428010 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428010 SCANS=441 56.767021 267975.59375 71.012291 108584.273438 75.207558 64733.941406 96.863182 262291.15625 96.869827 116289.609375 101.022774 123414.6875 113.022552 107011.054688 125.715881 69216.695312 137.997772 68909.929688 138.174316 65499.898438 139.894257 76550.835938 180.825562 72693.835938 184.696808 68458.898438 198.037186 75685.828125 227.010818 189680.625 227.024734 461173.21875 227.033722 451546.46875 227.070923 78449256.0 227.108185 420472.96875 227.117981 591859.6875 227.130463 178118.859375 240.68985 67577.5 389.124481 254170.046875 396.356506 74269.539062 END IONS BEGIN IONS PEPMASS=779.256 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/POLYDATIN_PICEID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=POLYDATIN(PICEID) 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI="InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428011 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428011 SCANS=448 56.767101 77479.351562 58.035751 16806.595703 58.760559 18002.894531 68.611748 17482.224609 96.867622 95140.296875 101.099342 18956.070312 112.021988 18062.115234 143.047729 20986.892578 161.044052 35052.769531 227.010529 42017.339844 227.024109 123143.59375 227.034515 78289.242188 227.070953 18755014.0 227.108261 114598.71875 227.117477 140281.15625 227.130615 41364.359375 228.074463 132886.09375 235.192062 21186.259766 251.070801 27740.953125 287.657715 19904.130859 389.124542 1297622.625 488.744293 23804.638672 588.583557 21925.513672 END IONS BEGIN IONS PEPMASS=415.103 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/PUERARIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PUERARIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428012 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428012 SCANS=500 54.300316 121538.375 59.918755 613161.375 72.789864 118484.664062 73.764748 119825.820312 74.587341 114294.59375 86.85759 120927.359375 89.022713 151009.03125 90.684891 118642.828125 96.862671 147565.625 96.867943 291819.34375 113.059448 128679.101562 113.651192 120970.320312 115.008331 122155.453125 253.051559 182659.859375 265.050995 414650.96875 267.065582 2274636.5 267.093231 208033.53125 277.050446 598844.3125 294.993073 280198.21875 295.06134 47783060.0 307.062012 369454.65625 319.059937 137302.546875 325.071991 1071132.25 330.719971 142507.140625 335.283386 128278.1875 337.072327 359374.46875 349.072235 205023.578125 414.988525 535720.6875 415.01532 284752.9375 415.103943 72589064.0 415.218597 542867.625 END IONS BEGIN IONS PEPMASS=831.214 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/PUERARIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PUERARIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428013 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428013 SCANS=484 60.722645 28872.582031 60.725292 37082.15625 93.892067 22884.947266 96.864357 32909.046875 103.774643 34047.148438 109.297913 24148.738281 152.880096 27069.402344 217.134583 23345.634766 222.492477 22097.671875 263.910339 20554.529297 267.065155 48882.0625 271.481781 22962.267578 295.061432 1742524.5 325.073364 29171.380859 371.975952 24804.875 414.988708 103283.171875 415.013641 56125.28125 415.103973 13935425.0 415.218567 98343.375 416.10791 155690.796875 427.043823 27334.539062 END IONS BEGIN IONS PEPMASS=1083.06 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/PUNICALAGINS_A_and_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PUNICALAGINS A&B M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O INCHI="InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428014 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428014 SCANS=465 150.247437 72907.890625 190.520905 50589.234375 195.263702 94408.875 239.430267 45277.085938 249.040421 426963.25 270.765472 278633.6875 270.989624 52615.082031 273.004181 795306.125 274.015198 51255.933594 275.019745 1078868.625 298.983551 1434560.375 299.988831 119448.382812 300.998932 1855936.25 301.997467 77591.9375 319.009277 632011.4375 421.989929 55626.546875 422.998535 122715.625 424.003662 127738.179688 425.015137 164659.5625 448.923584 82988.65625 448.978882 905465.3125 449.981506 96346.875 450.995605 331813.28125 466.983093 52364.988281 481.06076 341671.9375 494.010162 48505.84375 531.022644 78260.023438 547.01709 351799.375 549.031311 3383074.25 549.096802 52268.207031 550.033447 279096.5625 557.001953 105026.296875 558.010681 67778.851562 572.994507 255526.4375 574.00708 133741.671875 575.010559 8282645.5 576.013489 750789.5625 591.007751 101747.40625 593.022217 1017426.3125 594.027527 86409.601562 595.036621 212722.21875 599.979065 75427.492188 600.989929 26974718.0 601.187805 165433.1875 601.993469 2641384.0 613.055359 60838.410156 635.030701 102302.765625 637.008545 201930.59375 677.04425 149864.78125 678.045227 72262.890625 701.042786 1460200.875 702.04718 165601.640625 703.02594 71950.117188 719.053223 3865568.25 720.057312 430065.96875 721.03241 4376021.0 722.036011 557280.1875 737.063354 853768.0 738.065186 110256.1875 745.032532 2529317.0 746.03656 325366.3125 747.046997 189748.4375 763.042969 3966281.0 763.24823 74860.03125 764.044983 652528.0625 765.059021 65663.382812 780.590637 79573.5625 780.755493 234701.609375 781.053589 39557232.0 781.284363 161372.953125 781.352478 253315.1875 782.056824 5072908.5 783.056458 117758.9375 807.036011 455363.03125 808.046814 63598.566406 977.065002 61288.609375 1021.060242 117648.710938 1039.078003 233266.0 1047.042725 80511.882812 1065.046631 643998.3125 1066.061279 249926.234375 1082.428589 235283.171875 1082.574219 742512.5 1082.670288 588694.5 1083.059448 107215744.0 1083.443848 569662.375 1083.545654 791848.0625 1083.679321 331293.3125 1084.062866 23677920.0 1085.055542 539525.75 1522.616211 66142.671875 END IONS BEGIN IONS PEPMASS=301.035 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/QUERCETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=QUERCETIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI="InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428015 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428015 SCANS=620 65.001442 332466.0625 75.257927 523703.0625 75.261902 219287.609375 81.317078 183524.84375 83.012184 227380.34375 96.862785 432369.125 96.869278 429886.0 107.01255 381048.1875 121.028114 3416638.75 125.022705 250529.765625 149.024063 283266.40625 151.002548 28426088.0 153.709229 199476.921875 169.014191 298245.375 178.997665 27045908.0 192.005386 224223.65625 193.013535 995995.6875 198.490265 183542.140625 229.05043 697868.75 239.035278 270976.0625 245.594818 215742.625 257.045685 1432609.5 273.040833 3128035.5 300.964142 1195772.5 300.979401 628232.375 301.035522 156646368.0 301.10614 1131002.75 END IONS BEGIN IONS PEPMASS=603.078 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/QUERCETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=QUERCETIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI="InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428016 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428016 SCANS=657 50.9133 110906.453125 61.665405 111858.171875 64.820053 109093.015625 71.269348 108102.382812 75.257797 307371.90625 75.261757 188241.703125 96.862137 249170.5 96.868439 249792.390625 121.02829 198871.421875 140.594482 134514.546875 151.002304 1141906.75 178.997818 1880986.375 300.943665 204834.09375 300.96405 525797.125 300.981354 292762.8125 301.035614 79878080.0 301.105774 542906.9375 536.536011 149374.796875 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/QUERCITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=QUERCITRIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428017 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428017 SCANS=482 66.019272 134514.71875 77.224594 148991.03125 96.862129 395042.65625 96.868813 628152.625 98.319427 147280.078125 108.759186 131427.53125 122.181511 146968.15625 125.022964 283758.46875 140.113235 136897.609375 145.389801 143520.125 151.002197 665713.1875 155.374176 134215.265625 178.998062 831554.0 188.48175 147394.03125 198.33522 164446.609375 244.796539 138602.25 271.023773 161376.90625 300.027649 54334344.0 300.095795 237360.765625 301.035461 64174392.0 301.106445 538641.125 325.819305 139206.765625 327.051971 291199.25 343.045624 514026.6875 357.063202 170727.359375 447.093719 46733772.0 END IONS BEGIN IONS PEPMASS=895.194 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/QUERCITRIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=QUERCITRIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428018 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428018 SCANS=471 62.578335 79465.273438 67.73259 75644.5625 85.106262 84383.382812 96.862427 134605.09375 96.868011 253425.4375 111.772552 105750.546875 116.184769 73544.078125 151.002121 131334.046875 161.105698 81271.492188 167.047104 107816.476562 178.997726 145123.0 264.334747 91558.023438 271.025238 100599.617188 300.027618 9860162.0 301.035461 19257474.0 302.039032 121442.992188 314.363678 91106.960938 327.051147 145222.3125 331.839386 86924.117188 343.046997 181934.734375 446.964996 561958.5625 446.990417 407327.5 447.093658 75591496.0 447.196167 480694.1875 447.222656 574048.375 448.097137 827200.5 609.424927 106027.023438 635.025391 88767.421875 684.874023 105315.609375 903.993469 102852.21875 END IONS BEGIN IONS PEPMASS=965.424 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_A_REBIANA_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE A(Rebiana) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O INCHI="InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428019 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428019 SCANS=465 89.260551 525904.25 89.266777 1807777.375 89.377815 34396.3125 96.864258 31427.435547 97.17379 18422.335938 97.55999 18848.083984 102.565269 18786.933594 112.387909 18110.283203 120.51609 18446.421875 200.845032 50827.394531 225.982162 17780.570312 263.808716 18362.154297 317.212433 42411.085938 324.186035 21222.134766 401.044708 26712.501953 479.271759 22754.199219 511.113007 21169.708984 591.490234 21663.626953 623.310242 49159.300781 641.312744 308956.34375 803.057861 234920.71875 803.131104 156492.046875 803.371643 34533628.0 803.618958 217102.953125 803.681091 234150.09375 803.775085 86441.617188 804.226807 31858.916016 804.375732 621565.1875 END IONS BEGIN IONS PEPMASS=949.429 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_C_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE C M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O INCHI="InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428020 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428020 SCANS=453 87.480171 89676.039062 87.483421 622302.375 87.489449 2179446.0 90.531403 25899.240234 91.231316 28302.498047 96.867706 38531.921875 196.845978 66984.054688 265.725433 29988.007812 267.840759 30646.371094 275.439148 31507.798828 317.211823 45456.417969 332.58609 32253.5625 344.445953 33276.582031 558.88623 37121.371094 625.32196 286894.25 641.318237 68760.140625 786.987488 110645.039062 787.073364 286505.28125 787.142029 180139.609375 787.376526 41797008.0 787.616638 251878.328125 787.677856 281033.09375 788.378967 575998.375 944.201843 34910.578125 981.109802 36341.113281 END IONS BEGIN IONS PEPMASS=1127.48 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_D_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE D M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O INCHI="InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428021 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428021 SCANS=447 82.325058 28387.621094 89.256592 105678.148438 89.259361 117274.570312 89.265198 4372014.0 89.376678 112260.007812 93.93322 48086.464844 96.866844 128948.835938 101.021828 63025.011719 107.272118 201783.546875 113.021759 30282.724609 119.03228 58529.175781 121.070938 30620.830078 124.300919 29315.552734 125.269211 92189.5 125.279091 1472569.125 125.39045 47630.769531 130.676544 25007.371094 143.03273 42911.582031 148.158646 27112.482422 161.043152 63650.53125 189.026886 28920.304688 200.841461 112107.539062 200.858841 55780.085938 281.870178 37717.851562 317.211761 390631.59375 384.037201 30535.666016 413.233887 62094.800781 425.23291 48573.25 443.241913 30952.947266 479.264771 90175.96875 535.253723 32473.9375 623.307983 585275.375 641.317932 3358797.25 642.319092 69952.601562 655.333252 48487.050781 665.314453 42352.644531 683.329346 181168.328125 739.004089 41192.175781 749.338928 87826.289062 802.970398 146051.8125 803.057922 428573.5 803.130676 291177.75 803.371216 61156192.0 803.619263 377074.71875 803.680786 435307.59375 803.771973 152574.828125 804.127625 58431.621094 804.252197 23863.345703 804.374573 1683056.25 845.382568 974490.0625 947.414673 336282.25 965.425049 2851165.25 965.6297 53074.859375 966.4198 83587.367188 1007.44104 287517.59375 1126.957275 152189.53125 1127.064331 108592.5 1127.477417 22131034.0 1127.890503 127430.4375 1127.98999 136657.09375 1128.267456 38780.199219 1128.47229 825125.5625 END IONS BEGIN IONS PEPMASS=965.424 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_E_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE E M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O INCHI="InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428022 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428022 SCANS=440 71.258842 3710042.25 71.370499 61013.359375 75.926659 112844.648438 89.021942 61418.480469 96.865746 415406.96875 101.163094 52042.511719 107.272453 546803.875 108.919388 61994.125 134.03093 56113.898438 161.04393 103432.625 169.398819 65971.085938 171.226181 64566.664062 176.205627 55455.238281 221.064758 55557.621094 247.416336 67156.6875 315.420288 64072.804688 343.960297 63730.304688 453.841736 59880.933594 479.265015 991711.8125 521.276184 169460.453125 630.358948 62358.023438 641.096252 400871.0625 641.142029 185906.21875 641.318542 55087076.0 641.540344 360107.5 641.601379 134894.734375 642.322815 823532.75 655.342163 129157.578125 683.329224 1732046.75 731.276245 65553.445312 777.399963 59346.207031 785.371216 80598.085938 802.988708 67684.039062 803.378357 552667.4375 845.383545 249310.984375 938.843567 66251.929688 965.424683 8552261.0 966.422363 252879.515625 END IONS BEGIN IONS PEPMASS=803.371 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_G_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE G M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428023 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428023 SCANS=459 60.689438 39320.246094 71.012131 22039.703125 71.255363 216182.84375 71.259758 981806.0 71.370903 23973.335938 96.86338 32214.798828 116.563461 18374.986328 281.10788 22507.435547 479.265686 116378.460938 641.096069 144341.796875 641.147461 49673.625 641.318604 18395496.0 641.537292 119954.40625 642.320801 278447.15625 803.37561 73211.78125 END IONS BEGIN IONS PEPMASS=1607.75 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_G_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE G 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428024 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428024 SCANS=461 114.198792 13145.961914 158.502243 11809.087891 159.054428 14438.736328 160.328491 240993.84375 168.851868 14183.453125 181.20491 11828.662109 197.346008 14683.011719 323.099945 19946.345703 461.260437 21585.734375 479.263275 162912.53125 480.264526 23734.148438 640.739563 16500.902344 640.847107 50294.824219 640.908264 56827.820312 640.970642 95177.273438 641.032715 202616.265625 641.094727 628722.875 641.14624 378835.4375 641.318054 83930704.0 641.494995 539123.5 641.53833 599201.0 641.605652 200360.890625 641.667908 95241.289062 641.729431 59159.8125 641.807251 33666.003906 641.849548 62959.691406 642.206299 24310.974609 642.321106 2827643.0 803.25415 25861.951172 803.371826 1353485.875 804.372559 52893.023438 END IONS BEGIN IONS PEPMASS=1289.53 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_M_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE M M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O INCHI="InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428025 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428025 SCANS=441 89.022018 50759.265625 89.256577 126357.101562 89.259361 149637.296875 89.26519 5720974.0 89.271332 54427.632812 89.376663 209765.484375 93.933304 185895.171875 96.865799 76413.546875 101.021828 88933.5 101.027344 35197.453125 105.584923 38990.34375 107.272011 43670.574219 113.021248 116890.695312 119.032471 45494.777344 125.021263 59825.328125 125.279099 653845.8125 143.031952 110484.554688 143.261536 53079.980469 143.268005 153334.984375 143.273788 408040.5625 143.286255 4354402.0 143.298294 111437.28125 143.397781 248778.421875 161.04306 58652.375 179.052994 84180.164062 200.168854 36858.273438 200.660339 41123.144531 200.841263 194928.375 250.93103 51290.097656 275.075348 151695.796875 317.212616 261081.46875 322.380798 162839.90625 322.414368 45415.648438 323.097107 81267.109375 413.233215 78102.078125 479.264435 129081.890625 485.14679 175115.078125 521.272583 40074.730469 623.308655 903930.625 641.204529 47126.289062 641.318298 4196415.5 642.319763 125393.617188 655.330261 77836.59375 665.315125 66053.226562 683.329407 411331.71875 785.363892 112768.460938 802.971375 188947.40625 803.059082 559988.5625 803.128967 369181.9375 803.371338 79539912.0 803.61853 507110.84375 803.681763 498501.59375 803.775452 214989.640625 804.139893 64669.292969 804.375 2917333.25 805.377075 81294.039062 817.383301 98571.546875 845.381531 3030891.75 846.393188 121897.171875 867.402893 69346.984375 911.395081 204183.015625 947.407043 99953.953125 965.427246 683950.6875 1109.465088 694745.1875 1127.477539 9819378.0 1128.469604 542069.1875 1129.466431 103985.984375 1271.490967 67047.265625 1288.544189 84041.0625 1288.723145 161703.796875 1288.898193 502251.625 1289.024902 367159.90625 1289.530518 66708252.0 1290.031616 380510.28125 1290.171631 439810.8125 1290.530029 4240422.0 1290.864502 83052.507812 END IONS BEGIN IONS PEPMASS=1273.53 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/REBAUDIOSIDE_N_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=REBAUDIOSIDE N M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O INCHI="InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428026 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428026 SCANS=446 89.265236 8327338.5 89.376457 396584.8125 96.867279 1643595.625 109.638161 196352.0 123.501663 1522667.875 132.661865 256998.265625 141.496796 649184.375 141.508896 7419955.5 141.620163 616035.375 187.386383 209894.125 249.556763 363216.78125 317.209351 683404.8125 461.248718 250247.734375 623.30896 1344731.0 625.322571 241451.21875 641.238525 140631.21875 641.317627 7815266.0 642.32489 389323.75 683.329773 486862.59375 787.376892 1030081.5 803.059509 771332.375 803.134216 589259.4375 803.371704 118866280.0 803.678467 737049.1875 803.766785 332743.625 804.37616 5567585.0 845.379456 2784043.5 949.420654 1586945.875 1093.469604 1370158.25 1111.483154 22379238.0 1112.48999 1286973.125 1127.489746 279238.25 1273.535278 113944504.0 1274.532593 9821904.0 END IONS BEGIN IONS PEPMASS=227.071 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/RESVERATROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=RESVERATROL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O INCHI="InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428027 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428027 SCANS=500 56.767059 559166.1875 60.512596 411402.46875 62.233482 172428.984375 76.915466 140208.671875 87.320107 152092.5625 94.137436 150428.671875 95.785492 137002.234375 96.865692 295328.75 130.303268 152024.953125 142.373108 157275.53125 143.049194 479593.6875 149.161194 182241.25 157.064575 512829.84375 159.080338 715899.0625 183.080765 1072809.875 185.059769 2710112.25 225.057755 221197.015625 226.961426 213589.484375 227.010452 356131.84375 227.024475 780338.125 227.033615 567137.9375 227.070908 127747312.0 227.107956 857539.1875 227.117737 832144.125 END IONS BEGIN IONS PEPMASS=455.15 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/RESVERATROL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=RESVERATROL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O INCHI="InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428028 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428028 SCANS=515 54.813831 14396.330078 55.994907 15158.304688 57.354572 15412.503906 60.574181 40009.898438 96.862038 24885.197266 96.867714 30368.40625 173.718903 17296.408203 185.941223 17527.328125 188.422089 15296.323242 219.390076 17347.9375 227.070892 2971781.0 END IONS BEGIN IONS PEPMASS=286.099 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/RUTAECARPINE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=RUTAECARPINE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 INCHI="InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428029 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428029 SCANS=488 54.24791 45074.496094 56.646248 37088.558594 60.714878 61681.054688 71.52359 141136.421875 72.767914 39807.164062 88.359009 38444.207031 96.867294 49948.800781 98.717987 40331.792969 100.340553 41606.039062 112.732765 36130.191406 161.353195 47429.421875 192.217072 39589.707031 224.028763 214795.6875 286.033081 196278.40625 286.047302 279634.28125 286.098633 41155864.0 286.164642 294888.625 END IONS BEGIN IONS PEPMASS=609.146 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/RUTIN_TRIHYDRATE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=RUTIN TRIHYDRATE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(O)C(O)C(O)C(OCC2C(O)C(O)C(O)C(OC3=C(C4=CC(O)=C(O)C=C4)OC5=CC(O)=CC(O)=C5C3=O)O2)O1 INCHI="InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428030 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428030 SCANS=440 62.537994 86034.695312 64.812645 92255.125 67.680611 418329.5 67.684662 3652041.5 74.614235 99645.523438 77.330582 97301.125 78.882401 114130.851562 96.861359 254180.296875 96.868111 606496.875 102.00087 100801.273438 151.002441 715787.5625 178.997726 771157.6875 190.024414 90842.578125 292.879211 118543.085938 299.020599 163874.234375 300.027618 19052788.0 301.035431 23142110.0 301.106628 149946.0 343.0448 628919.25 400.043518 107805.367188 609.146912 61224860.0 609.348328 431528.0 END IONS BEGIN IONS PEPMASS=1219.3 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/RUTIN_TRIHYDRATE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=RUTIN TRIHYDRATE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(O)C(O)C(O)C(OCC2C(O)C(O)C(O)C(OC3=C(C4=CC(O)=C(O)C=C4)OC5=CC(O)=CC(O)=C5C3=O)O2)O1 INCHI="InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428031 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428031 SCANS=483 178.996063 115008.046875 255.027802 45372.195312 271.023285 88792.242188 299.99231 58240.105469 300.001343 37111.839844 300.026581 1624779.125 301.035248 3297279.5 301.063995 50176.132812 302.038239 50881.980469 328.879944 33570.867188 343.044403 112474.445312 608.699646 90210.328125 608.824463 138855.21875 608.881775 271084.375 608.939697 811887.875 608.987122 531639.0625 609.14624 118585808.0 609.308594 766119.625 609.350464 804581.6875 609.410828 279523.53125 609.521729 91746.59375 609.64978 53452.164062 610.149475 4754032.0 611.147949 82693.882812 END IONS BEGIN IONS PEPMASS=285.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SAKURANETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SAKURANETIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O INCHI="InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428032 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428032 SCANS=656 50.406036 186777.515625 50.530865 169976.515625 50.533215 172990.859375 53.222595 263262.28125 60.240074 232625.328125 60.242878 549566.375 65.001556 525287.25 69.909447 179090.09375 93.033104 18468598.0 96.867897 251624.265625 97.027985 274368.46875 119.048859 25514128.0 119.055931 448193.25 121.027863 552389.1875 129.451447 199086.65625 145.018463 225370.5 145.02861 1002494.6875 145.038101 178189.28125 149.995407 254775.703125 157.457321 233241.390625 164.988998 516552.65625 165.018295 71888928.0 165.046814 545588.5625 179.034012 902412.1875 183.028641 265593.75 191.034088 2724217.25 223.028183 966125.75 223.982635 199850.703125 267.066467 405864.03125 285.077087 74681144.0 289.101349 200486.3125 END IONS BEGIN IONS PEPMASS=571.161 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SAKURANETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SAKURANETIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O INCHI="InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428033 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428033 SCANS=495 52.297119 42393.464844 53.328888 44132.789062 53.710224 37534.382812 60.212147 41218.9375 60.239502 129759.484375 75.885147 38510.40625 80.068245 44552.433594 93.033066 296636.125 96.865242 90867.875 112.226761 48698.441406 119.048691 450082.03125 148.659164 39019.285156 165.018265 1409024.375 280.837524 55300.527344 285.077026 8408207.0 355.913849 45606.523438 384.158447 39723.878906 END IONS BEGIN IONS PEPMASS=191.035 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SCOPOLETIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SCOPOLETIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O INCHI="InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428034 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428034 SCANS=630 60.720673 242845.625 74.640755 119107.992188 75.563889 108342.648438 96.866646 149436.5 104.024765 214080.125 116.149269 108643.242188 134.054932 151213.359375 148.015244 539410.3125 151.319168 126461.945312 162.693359 142841.5 176.010452 75999832.0 176.041687 435997.0 177.013977 505258.40625 191.034088 56926540.0 191.069443 368036.40625 192.036865 343964.34375 END IONS BEGIN IONS PEPMASS=861.188 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SENNOSIDE_A_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SENNOSIDE A M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O INCHI="InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428035 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428035 SCANS=458 59.676979 52240.019531 61.554012 20510.71875 73.99295 21212.650391 77.571556 34760.726562 77.683884 129509.671875 78.802139 22774.21875 79.939888 21291.308594 90.802498 34990.421875 94.204025 29029.597656 95.690819 83564.992188 96.865311 159646.5 107.99054 29744.376953 121.61364 21122.414062 148.663513 24352.263672 149.552109 21594.431641 160.955246 23036.699219 172.051773 34598.402344 174.030807 60161.914062 211.038879 74185.171875 212.047379 263123.375 213.054443 67318.8125 216.042435 68930.601562 217.012848 44001.3125 224.047394 580185.125 227.034454 902022.5625 227.051285 14850.34375 228.042343 392402.40625 252.04277 126792.101562 253.050186 46961.097656 255.029877 189815.671875 268.037994 595490.875 269.045166 278609.59375 281.045563 112489.960938 282.053009 79603.085938 336.083923 26029.248047 374.101593 156859.921875 378.104919 23344.566406 386.101257 3775440.75 387.106598 50911.015625 389.033478 29937.304688 389.088226 3591377.5 390.095642 334124.25 417.084167 45807.5625 418.091278 808205.8125 430.092346 86102.609375 431.097809 106300.320312 431.150177 26022.390625 442.657806 23886.099609 447.090485 76913.570312 448.096985 73309.40625 449.103088 116425.125 475.085327 43198.441406 492.084229 46366.945312 493.093781 187491.046875 519.073853 61640.769531 535.105652 58548.882812 536.075562 206665.03125 537.083313 652210.0 609.144836 134631.46875 610.150085 164076.484375 611.157837 196892.984375 636.125305 31432.90625 637.136963 76734.664062 653.165771 77845.515625 654.139343 258350.359375 655.146851 663926.75 681.130005 68820.851562 697.160339 74905.820312 698.129395 586117.3125 699.136353 2130945.25 699.261658 56284.855469 700.143005 44860.648438 773.207397 70994.867188 817.199707 563028.0625 861.190063 1422735.375 862.193176 49518.308594 END IONS BEGIN IONS PEPMASS=861.188 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SENNOSIDE_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SENNOSIDE B M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O INCHI="InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428036 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428036 SCANS=464 150.920761 71121.21875 204.888336 63951.894531 212.047211 328174.4375 213.05304 105050.757812 224.046753 831923.4375 227.014374 89363.859375 227.034622 1420712.75 228.024017 59324.957031 228.042328 766304.0625 238.373856 72491.234375 252.041306 245792.25 255.030075 373167.0 268.037811 1422615.75 269.045135 504885.03125 281.044617 236305.296875 282.051605 194059.265625 302.066467 64593.035156 374.100159 232695.296875 386.100922 8135793.5 386.140625 77455.007812 387.106354 190622.65625 389.088013 5966884.5 389.130951 89643.242188 390.093872 710226.0625 415.105103 113644.039062 417.081787 109604.085938 418.035614 95869.898438 418.09082 1408286.375 430.089355 265544.09375 431.096771 299220.875 447.089752 141729.6875 448.094635 168035.90625 449.102112 94167.195312 475.082642 112802.8125 491.114227 214632.015625 492.082611 119135.164062 493.094238 511380.375 519.069885 91431.234375 520.195862 64153.035156 535.104492 180370.90625 536.075439 721125.1875 536.997986 109800.78125 537.083191 2506277.0 537.145264 49937.9375 537.167175 88441.796875 538.089783 93005.710938 579.088196 71432.101562 609.140808 300407.0625 610.145691 410268.5 610.823547 69127.921875 611.15802 595111.5 637.130859 327640.5625 653.165649 332252.125 654.139343 845813.6875 655.146729 2658954.25 663.114258 183716.640625 681.124329 517511.21875 697.157288 444340.78125 698.128845 3968511.75 699.136047 17647760.0 700.139526 933133.0625 741.148804 153300.4375 773.218811 396412.84375 817.199036 5080075.5 818.207458 192692.859375 861.188843 28625304.0 861.529419 163104.828125 862.192871 2233644.25 1259.474854 75461.445312 END IONS BEGIN IONS PEPMASS=481.114 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SILYBIN_A_and_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SILYBIN (A and B) M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O INCHI="InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428037 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428037 SCANS=452 50.12365 138136.90625 50.347763 437422.78125 51.457146 280100.875 51.911732 112578.9375 53.4557 244459.34375 53.458431 862779.375 83.012093 295703.65625 96.865349 794114.3125 111.007004 150061.171875 116.393791 98398.828125 123.007767 156168.71875 125.023064 19851552.0 147.007065 196299.71875 147.044174 141625.375 149.023361 210328.578125 151.002319 1061494.625 152.01033 1028481.75 153.018387 298096.4375 165.018463 240708.3125 171.044266 192725.453125 178.997665 5175751.0 179.070099 838960.0625 180.005493 2545900.0 181.013016 498059.21875 191.033768 131150.8125 193.013687 153394.5 213.054993 619474.375 214.063248 172304.875 215.034698 957423.4375 216.042862 123521.4375 229.050247 871533.75 231.067734 144121.90625 239.034958 144338.609375 257.045563 3717268.75 258.053009 1006251.25 259.061707 281102.28125 271.025513 151899.375 273.041077 1137058.625 273.072357 180967.4375 274.049438 528244.125 283.025146 2093808.125 284.032715 1102351.875 285.041412 912923.25 289.073456 224869.1875 301.000153 280164.25 301.010071 262646.0 301.035461 13578955.0 302.043884 902382.3125 303.052338 215797.390625 315.051392 126240.023438 317.065643 187282.546875 325.069061 124868.726562 353.106049 165233.046875 355.083191 674717.125 377.103149 349053.21875 395.116486 135422.921875 407.113464 411023.71875 419.114044 512363.28125 423.108948 1073159.75 433.092987 586007.625 435.108093 1902652.25 437.123749 906246.3125 445.093414 426561.75 451.103424 2538285.75 453.119537 8277996.0 463.103729 4876985.0 481.040466 181921.4375 481.114349 14798351.0 END IONS BEGIN IONS PEPMASS=963.235 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SILYBIN_A_and_B_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SILYBIN (A and B) 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O INCHI="InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428038 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428038 SCANS=483 70.319054 60386.207031 71.10363 61258.25 73.401947 57597.347656 83.012146 110077.28125 83.938667 67717.257812 90.848595 73638.546875 96.861557 226265.625 96.868607 440346.96875 98.451744 62425.976562 125.022987 4486128.5 125.032288 181396.078125 136.475464 78689.3125 151.002686 213516.890625 152.010361 214197.734375 177.018631 98930.445312 178.997482 1854714.125 179.069977 276576.1875 180.00531 719530.875 213.054871 138572.5625 215.033707 179705.15625 221.229553 72606.40625 222.689346 97761.875 229.049622 136035.234375 257.045471 1681386.0 258.052612 209346.671875 259.061798 155315.546875 273.040222 176267.140625 283.024719 944030.375 284.032959 367147.46875 285.039673 153832.265625 299.05603 69239.335938 301.0354 10327151.0 302.042877 884696.75 303.051849 101875.679688 315.051941 85151.90625 355.08194 698232.375 407.112671 141380.671875 419.114899 158236.03125 423.109467 222540.765625 433.092377 256958.421875 435.108765 579940.5 437.12561 757961.875 445.092712 124633.0 451.104034 1522170.75 453.119629 6140306.0 453.211273 96075.945312 463.103699 4353742.5 481.114258 38081084.0 481.25592 298985.3125 482.116699 266825.9375 687.562134 71016.546875 795.533081 70333.234375 END IONS BEGIN IONS PEPMASS=317.212 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOL M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O INCHI="InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428039 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428039 SCANS=464 60.370056 87169.414062 65.87619 107004.890625 79.302055 275273.0625 96.862625 178967.359375 96.868919 232031.046875 97.508888 90648.03125 108.451447 114756.226562 109.007103 88031.132812 139.076218 90558.867188 169.783295 95961.039062 215.731949 107796.898438 304.22229 91185.914062 317.113037 291318.0 317.134979 714182.375 317.151825 565508.875 317.212372 109666976.0 317.274261 678598.9375 317.288971 869880.6875 317.381775 148144.0 END IONS BEGIN IONS PEPMASS=635.432 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOL 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O INCHI="InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428040 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428040 SCANS=489 50.226601 57056.796875 50.780369 60226.304688 60.080112 120256.695312 60.083042 88584.445312 65.387535 56645.273438 79.302231 125567.40625 79.724174 51236.105469 85.297211 54295.699219 96.863655 128347.6875 96.86911 61742.554688 98.210327 56538.855469 140.465118 66224.742188 150.109619 58786.265625 263.654633 78976.265625 317.13501 249046.796875 317.15274 96472.453125 317.212341 31372084.0 317.289032 222406.21875 318.216614 105249.828125 532.713379 67163.851562 END IONS BEGIN IONS PEPMASS=657.414 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOL_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOL 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O INCHI="InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428041 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428041 SCANS=666 61.348747 17045.681641 70.210861 12677.594727 72.984543 13589.758789 73.043671 58649.75 73.048302 291986.375 115.776993 12500.571289 121.469444 14177.124023 126.903748 16328.87207 132.612122 14886.548828 139.040024 14581.580078 178.036102 12904.582031 243.613617 13877.049805 251.287933 15376.424805 311.912933 14013.364258 313.071106 17522.076172 317.183624 15337.15918 317.21228 921560.8125 317.250275 32915.414062 657.414734 5318274.0 END IONS BEGIN IONS PEPMASS=641.318 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOLBIOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOLBIOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O INCHI="InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428042 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428042 SCANS=416 52.333218 51900.097656 53.252823 50100.367188 54.495438 50398.582031 57.306149 53856.621094 60.421696 54434.980469 71.255325 488093.65625 71.259735 2383344.5 79.534576 57278.023438 83.764359 55023.078125 96.861946 104500.226562 96.868309 158671.03125 106.763008 54094.398438 109.154243 55726.019531 164.96907 55887.820312 166.437836 56346.457031 171.127563 50817.871094 174.096634 60452.519531 199.229248 63646.421875 423.211823 66907.1875 479.264923 560368.9375 641.096436 311110.96875 641.148071 163530.390625 641.318787 43848224.0 641.537659 301140.4375 END IONS BEGIN IONS PEPMASS=1283.64 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOLBIOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOLBIOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O INCHI="InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428043 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428043 SCANS=448 95.104179 36626.910156 96.863838 47794.253906 103.077263 36936.824219 160.330093 369435.53125 198.924957 40146.804688 201.371277 41459.457031 296.472137 50075.222656 479.263 236308.984375 640.7771 109252.179688 640.906677 86173.710938 640.97052 160970.421875 641.032654 305181.3125 641.096741 1008826.8125 641.14447 740686.625 641.318237 149533680.0 641.495239 840979.0 641.540466 1044985.5 641.603821 377169.125 641.668701 165838.34375 641.795105 116696.140625 642.321472 5504295.0 END IONS BEGIN IONS PEPMASS=803.371 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428044 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428044 SCANS=455 68.381042 7795.478516 69.921745 6279.19873 71.255386 104707.117188 71.259773 455687.6875 76.390587 7479.214844 96.863045 28032.107422 109.339867 6914.647461 126.203217 6823.699219 133.286423 6109.101562 136.591919 6312.314453 199.562317 7005.148926 231.898834 7264.195312 452.532928 7767.604492 479.259857 13247.09082 489.163422 9204.644531 641.095703 61441.542969 641.146423 31995.347656 641.318726 8334651.0 641.538452 56878.398438 642.320007 77804.804688 803.359131 15995.612305 END IONS BEGIN IONS PEPMASS=1607.75 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/STEVIOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=STEVIOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428045 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428045 SCANS=443 223.829819 16272.098633 297.194916 26186.609375 479.263245 93558.726562 479.966583 24629.427734 640.779602 86544.804688 640.90509 77383.757812 640.970642 134694.703125 641.032593 270370.375 641.095093 875014.5 641.144592 464346.53125 641.318176 121273992.0 641.494873 751371.125 641.539185 827587.0 641.605408 308237.46875 641.668335 147953.28125 641.730225 84263.625 641.795166 101337.953125 642.320984 4688522.0 683.324402 42270.300781 803.375977 303978.65625 804.362671 30238.5 1445.672363 87447.023438 END IONS BEGIN IONS PEPMASS=445.114 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SWERTISIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SWERTISIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428046 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428046 SCANS=458 50.603546 105726.796875 64.282494 99169.929688 65.523079 92933.53125 66.931519 103300.070312 68.055153 105780.75 73.594971 96159.828125 82.726868 118128.859375 96.863297 495872.25 101.460114 97840.921875 111.27729 157419.71875 137.000427 109265.21875 164.491287 113847.859375 231.028458 212063.703125 234.481949 100119.851562 259.04718 100857.171875 297.040009 1178270.75 323.055023 139119.203125 325.071381 1782761.125 430.088287 281743.59375 431.565735 116800.5 444.984589 577342.875 445.114227 100812296.0 445.243744 658162.3125 END IONS BEGIN IONS PEPMASS=891.235 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/SWERTISIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=SWERTISIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428047 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428047 SCANS=495 67.639915 31904.060547 88.565987 32803.898438 96.864899 60784.488281 98.465614 29144.888672 105.445534 27534.326172 107.39753 32758.068359 107.818878 26447.429688 111.277046 38955.539062 111.283562 36115.710938 120.927109 24660.353516 190.131241 28840.710938 240.348526 31084.396484 282.050903 37464.234375 297.039581 44746.273438 325.072052 44718.410156 356.068085 33220.5625 444.986206 150334.25 445.114319 25008398.0 445.243378 161535.28125 446.116241 244189.703125 END IONS BEGIN IONS PEPMASS=173.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/THEANINE_L_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="THEANINE, L" M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCNC(=O)CCC(C(=O)O)N INCHI="InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428048 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428048 SCANS=519 54.105827 29338.916016 56.098297 27393.728516 60.838482 58202.640625 61.262451 25859.314453 66.452477 33935.625 72.007446 94056.359375 74.02317 168308.890625 82.028244 265332.9375 82.792809 29708.603516 84.038872 29275.652344 84.043938 850367.875 86.023163 88757.429688 86.059578 82666.789062 93.873093 33530.824219 96.865097 40883.378906 98.023079 89230.132812 99.054832 196249.796875 112.075478 75581.0 114.978027 30092.230469 116.033752 61283.546875 125.070648 227523.03125 126.054482 31051.476562 127.049889 263199.0625 127.086617 232819.484375 128.034042 1493229.5 128.043777 56845.398438 129.092194 47697.40625 129.102005 727537.0 153.065445 345650.71875 155.081451 7515171.5 156.084625 118603.703125 164.998917 33262.921875 172.95723 75134.296875 173.092148 8610818.0 174.095367 140923.546875 178.693192 30344.029297 END IONS BEGIN IONS PEPMASS=179.057 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/THEOPHYLLINE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=THEOPHYLLINE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428049 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428049 SCANS=554 59.60162 404636.21875 60.034592 1537327.625 65.996498 560203.75 66.422607 375256.1875 83.609306 456615.5 96.862633 704796.6875 96.867683 486281.875 119.145142 402942.15625 122.034691 3281860.5 125.12793 398925.40625 140.045181 594318.375 158.352615 369054.84375 164.032837 11684303.0 178.985016 436487.0625 179.023621 2633437.5 179.031189 1519653.625 179.056458 399528064.0 179.089203 2401095.25 179.09816 994821.6875 180.060349 7946873.0 END IONS BEGIN IONS PEPMASS=359.122 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/THEOPHYLLINE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=THEOPHYLLINE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428050 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428050 SCANS=515 55.620499 15241.916992 59.877529 13705.119141 60.854332 27194.402344 71.377922 15438.875 73.36319 13764.770508 73.671463 16412.376953 75.325966 14311.408203 91.020531 19659.365234 96.865631 29499.259766 164.033798 21749.966797 179.056534 1798182.125 196.338287 14817.019531 233.186401 18270.326172 END IONS BEGIN IONS PEPMASS=381.104 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/THEOPHYLLINE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=THEOPHYLLINE 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428051 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428051 SCANS=544 54.853149 32162.158203 60.107811 104247.882812 67.931274 36551.910156 74.694984 36368.816406 81.926376 34094.828125 89.40583 38815.773438 93.355003 31701.015625 96.18119 32889.457031 96.865074 98412.96875 120.176582 33732.214844 179.023361 151385.6875 179.056519 21518536.0 179.088562 143456.75 179.326813 44918.738281 210.545761 42423.238281 230.926834 31356.130859 232.092712 36350.3125 END IONS BEGIN IONS PEPMASS=593.13 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TILIROSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TILIROSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428052 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428052 SCANS=440 54.00584 121742.898438 65.901161 324616.28125 65.905067 2375115.25 67.675201 147300.875 71.259239 180351.203125 74.446945 149594.65625 76.711823 125522.640625 91.128677 121241.117188 96.863197 864524.375 96.870026 279395.1875 99.417183 155411.921875 106.102173 147518.21875 145.028259 1699702.625 151.002258 643165.8125 163.0392 709023.25 257.046356 297157.875 284.032745 18845568.0 285.040588 49397108.0 307.082336 4961153.5 327.051666 551363.6875 429.08197 260228.78125 447.09375 3877853.5 593.130798 40261452.0 END IONS BEGIN IONS PEPMASS=1187.27 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TILIROSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TILIROSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428053 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428053 SCANS=459 93.504616 37275.632812 96.864578 199347.09375 97.723427 41136.511719 102.68541 34914.691406 110.256744 41529.492188 125.023689 39109.597656 145.028397 410087.78125 145.635803 42626.542969 148.282364 154520.015625 151.00264 188108.453125 160.641388 41521.238281 163.038452 124166.507812 227.033524 65210.902344 254.289871 44656.515625 255.030289 178504.078125 257.046051 129937.757812 269.045044 49659.972656 284.032654 3912444.5 285.040466 20161198.0 285.105804 145415.109375 286.044006 160938.796875 307.046722 88775.84375 307.082458 2446188.25 327.050171 130964.25 429.083527 117203.515625 447.093231 1570092.0 505.538239 40649.867188 592.707397 80376.515625 592.875977 209282.234375 592.9328 551752.875 592.975647 337248.1875 593.130371 87430496.0 593.287231 557924.9375 593.327393 631701.375 593.386108 197352.1875 593.436523 98733.148438 593.493347 60759.871094 594.133179 1678285.625 END IONS BEGIN IONS PEPMASS=329.067 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TRICIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TRICIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O INCHI="InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428054 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428054 SCANS=692 78.510223 123213.429688 82.265862 226830.34375 93.14846 144849.28125 96.310196 120125.75 96.862923 370408.59375 96.869278 268282.15625 102.241676 116709.046875 123.726364 124260.539062 229.602036 138655.484375 230.463867 145830.6875 268.242004 162597.640625 299.019653 4095735.25 299.05423 152866.4375 313.034515 380140.15625 313.966736 338899.25 314.043579 51720564.0 328.984344 522500.78125 329.066986 82503152.0 329.130127 481120.1875 329.147949 437221.53125 END IONS BEGIN IONS PEPMASS=659.141 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TRICIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TRICIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O INCHI="InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428055 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428055 SCANS=507 50.692078 58780.714844 50.953171 58443.125 52.789268 55162.359375 71.698219 68817.796875 81.925705 60408.953125 82.266144 68752.921875 91.820503 59764.523438 96.865501 291095.5625 162.184906 59661.128906 165.870483 55644.5625 216.44426 67160.179688 234.557327 65548.828125 237.794205 64472.058594 299.019684 215412.0 314.043457 3003137.5 314.080322 121733.492188 328.987244 160889.03125 329.067078 25948478.0 330.067749 118553.117188 476.256805 96238.742188 END IONS BEGIN IONS PEPMASS=769.22 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TYPHANEOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TYPHANEOSIDE M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O INCHI="InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428056 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428056 SCANS=470 55.705853 66523.335938 57.277317 62913.597656 60.522331 76012.617188 66.670013 60144.300781 71.008804 59734.128906 74.3582 69944.679688 78.546394 62160.664062 84.947403 59541.070312 85.465858 181959.359375 85.471565 1173261.5 96.865402 392957.78125 150.545212 56926.84375 151.002289 335406.15625 178.997635 1145654.875 287.056 122910.25 299.020935 541140.25 313.036469 480539.0625 314.043518 18854556.0 315.051331 4686142.5 322.317413 84264.296875 339.051361 241561.0625 357.061798 266759.9375 475.124512 87449.804688 503.121613 271545.15625 555.331848 71852.9375 605.152161 728012.5 623.157532 199068.03125 737.193604 98473.914062 765.387573 76394.046875 769.220642 19983462.0 770.225159 380836.96875 END IONS BEGIN IONS PEPMASS=1539.45 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/TYPHANEOSIDE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TYPHANEOSIDE 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O INCHI="InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428057 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428057 SCANS=472 232.414856 13697.586914 243.028427 23837.550781 271.02301 30671.214844 287.055725 39774.234375 299.018555 131115.84375 300.024109 49682.632812 313.034943 62979.382812 314.043152 2057343.875 314.075043 38963.25 315.05072 883266.4375 316.051025 48139.773438 339.050049 49113.449219 356.049957 16171.02832 357.060669 53290.351562 475.122101 25544.285156 503.122559 117447.953125 605.152771 304278.8125 623.161743 99226.992188 651.137451 18263.775391 737.190796 87065.851562 738.209717 33188.132812 754.204041 25582.267578 768.521484 66482.164062 768.586853 39527.53125 768.761353 117159.0 768.925659 607633.8125 768.992798 508887.9375 769.219604 98860448.0 769.449951 510241.75 769.511414 650872.625 769.597534 242375.0 769.916992 30816.617188 770.222778 10037878.0 770.456665 46152.765625 770.513306 79292.117188 771.226868 326625.5625 1867.617798 23969.177734 END IONS BEGIN IONS PEPMASS=455.353 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/URSOLIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=URSOLIC ACID M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O INCHI="InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428058 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428058 SCANS=454 50.591923 16390.445312 50.593288 86046.820312 50.595894 563395.5625 60.869053 11776.124023 80.849854 6119.519531 90.340935 6631.573242 96.864532 8240.667969 98.864075 6436.256348 113.837898 14288.788086 140.966141 6596.419434 224.97998 6906.27832 427.700287 8044.518555 455.183899 22517.537109 455.221985 64700.570312 455.247833 63741.8125 455.353546 9669267.0 455.45871 40671.453125 455.486389 72037.773438 455.524445 21345.5 END IONS BEGIN IONS PEPMASS=911.713 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/URSOLIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=URSOLIC ACID 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O INCHI="InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428059 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428059 SCANS=594 86.763161 4360.713379 101.328865 4677.755371 111.866058 4257.287598 113.836067 7343.175781 126.837669 4607.971191 144.946899 4816.120605 227.026382 4551.983398 271.430267 4566.368652 425.651917 5025.547363 442.720825 5143.830078 454.342438 6597.863281 455.220581 30404.404297 455.247803 25673.248047 455.353455 4596081.5 455.45874 22504.626953 455.485992 30147.0 456.356964 63545.609375 END IONS BEGIN IONS PEPMASS=233.155 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/VALERENIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=VALERENIC ACID M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O INCHI="InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428060 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428060 SCANS=598 58.287834 21364.621094 60.842609 8188.246582 60.845039 9523.416016 69.097908 6181.902344 78.031441 6508.787109 84.019775 8700.851562 92.520752 6362.593262 94.766411 6105.362793 96.86853 6420.041016 120.069 6506.732422 138.830505 8705.477539 233.105637 34895.265625 233.116043 28407.648438 233.154358 4981427.5 233.202515 37304.171875 END IONS BEGIN IONS PEPMASS=431.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/VITEXIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=VITEXIN M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428061 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428061 SCANS=740 63.193989 105549.046875 77.763115 144876.578125 78.372589 100572.71875 96.865189 751553.0625 116.069923 106788.03125 117.033142 192337.25 135.045654 104993.09375 161.022125 148131.796875 234.974838 151044.734375 248.513412 116066.460938 269.046844 159011.0625 277.387817 131636.9375 283.060059 996052.625 301.124847 118425.640625 310.981781 545354.3125 310.997131 352159.15625 311.056396 71295648.0 311.130646 454659.59375 323.057129 386996.5 341.066772 6988786.0 341.108765 208257.953125 353.066895 358205.09375 413.084686 223701.21875 431.098816 31727282.0 438.175964 121207.71875 END IONS BEGIN IONS PEPMASS=863.204 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_neg/VITEXIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=VITEXIN 2M-H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428062 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428062 SCANS=501 60.735477 117797.507812 80.828339 49345.605469 83.319328 52643.871094 90.938431 51601.585938 99.402283 58352.785156 100.668045 51398.300781 107.779869 59982.503906 110.660912 50020.3125 117.031311 50091.964844 131.395355 55295.769531 190.185394 54432.085938 195.775452 57106.300781 311.056335 13706505.0 312.060944 65286.453125 341.066711 1007777.75 353.066742 100970.828125 413.083923 63687.496094 430.979645 213439.125 431.098633 36668736.0 431.223145 255407.53125 432.102753 238831.71875 736.954346 61953.488281 748.714172 71153.953125 894.91333 59038.445312 END IONS BEGIN IONS PEPMASS=294.039 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ARISTOLOCHIC_ACID_B.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ARISTOLOCHIC ACID B M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1OC2=C(O1)C3=C(C(=C2)C(=O)O)C(=CC4=CC=CC=C43)[N+](=O)[O-] INCHI="InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428063 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428063 SCANS=420 55.016232 8706.277344 55.018684 92208.867188 55.02121 9112.458008 56.885551 4378.85791 60.508808 4786.923828 68.997795 11266.859375 73.509361 11735.80957 79.021759 9480.824219 87.143875 4978.925781 91.382057 5272.376465 96.867126 6704.229004 139.054062 26682.107422 148.561523 4910.23291 151.958588 11194.888672 154.064667 9031.360352 155.04921 9947.475586 164.04863 49552.683594 166.065079 90259.898438 167.049026 15086.669922 169.064117 6671.314453 180.04335 4810.241211 192.044174 90633.820312 194.059479 60825.972656 195.044037 70212.726562 196.039154 12886.850586 210.05481 14038.174805 213.914444 5702.039062 215.911362 33875.425781 215.981949 6102.355957 220.03949 15911.37207 222.054474 180897.46875 233.92305 24208.287109 240.065567 8649.381836 250.0495 705952.0 264.041687 8808.688477 288.190063 5815.239746 293.971008 16533.619141 294.039185 2383943.75 END IONS BEGIN IONS PEPMASS=389.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ARTEMISETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ARTEMISETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC INCHI="InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428064 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428064 SCANS=555 60.774387 3360137.75 76.56382 1275110.875 96.865929 1902027.375 97.279472 5183637.5 196.972168 1549694.75 294.717529 1564688.5 325.070343 4710543.5 331.079773 3106484.0 341.0672 1884912.75 356.088104 22735160.0 359.073914 9832355.0 373.090698 9402880.0 374.098755 40387252.0 389.017365 6310363.5 389.038818 2948422.25 389.122131 829605568.0 389.226135 5949559.0 403.757294 1417848.0 END IONS BEGIN IONS PEPMASS=799.221 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ARTEMISETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ARTEMISETIN 2M+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC INCHI="InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428065 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428065 SCANS=624 102.774727 114024.765625 110.521385 30670.728516 119.235458 29494.71875 137.434692 29398.615234 158.99408 29768.791016 170.798019 27874.550781 178.369064 29013.513672 249.73674 34139.117188 390.123352 38366.953125 396.081207 462499.6875 410.991974 100372.367188 411.104095 15889671.0 538.077698 38571.292969 685.233521 39160.972656 799.210388 68719.625 END IONS BEGIN IONS PEPMASS=959.521 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ASIATICOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ASIATICOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O INCHI="InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428066 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428066 SCANS=484 69.034256 53626.761719 71.045876 55497.550781 71.049797 1025168.8125 73.029388 49411.023438 75.044655 556594.5 77.536186 35006.417969 81.033821 56773.296875 81.070648 90595.78125 83.049538 582271.1875 85.028885 5342937.5 87.044624 139934.390625 91.039139 46868.300781 93.070358 377726.28125 95.049477 56625.292969 95.085716 216182.421875 97.010696 34425.636719 97.028732 377033.21875 99.044151 56112.863281 101.060349 38809.679688 103.039215 148297.4375 105.070259 75151.59375 107.085815 345876.0 109.028603 105682.148438 109.101273 134229.953125 109.112671 46887.664062 111.04425 1099760.125 111.080559 467915.40625 119.085846 94141.25 121.101265 57476.117188 123.117165 46672.144531 125.086662 37792.492188 125.096123 1862097.0 125.105484 52186.945312 127.038895 904179.4375 129.054565 4272130.0 133.101212 168022.6875 135.117111 116967.390625 137.095673 51548.082031 145.049332 1068313.75 145.100723 123965.132812 147.064957 4392574.0 147.116516 113047.53125 149.132416 117269.054688 151.111786 75720.265625 153.055252 40056.214844 159.116684 165387.546875 161.132416 142517.90625 163.060013 518440.875 163.111252 39540.0 163.147827 140800.125 165.074814 185662.484375 169.049362 47004.6875 171.064423 83941.140625 173.132126 344088.15625 175.147766 382536.625 177.163391 238983.421875 185.132462 50018.949219 187.147903 1208218.375 189.163666 461156.03125 189.467407 44869.945312 191.142914 325707.0625 191.179199 306802.6875 193.158798 133624.65625 199.059662 40809.890625 199.147644 258933.25 201.163422 1118567.375 203.143585 85756.554688 203.179062 469498.15625 205.158386 957215.5625 205.176682 79070.789062 205.194946 102101.34375 207.064301 42906.460938 207.173813 116720.414062 209.153595 79763.484375 213.163528 503794.34375 215.179184 370129.96875 217.158752 135807.734375 217.194199 84744.78125 219.173981 1249093.25 221.153107 110993.617188 223.168472 94018.054688 225.075256 159655.34375 227.179199 57314.992188 229.158279 86425.875 229.19397 49601.628906 231.174698 82580.085938 233.153503 63309.097656 233.189407 496783.84375 235.168793 952563.625 237.075653 172772.5 241.19458 79855.796875 243.085724 64457.828125 247.168884 1573879.5 249.184616 180546.46875 255.085754 660119.4375 255.211624 44700.59375 259.168549 72190.296875 261.184235 660357.5625 267.210876 203413.671875 269.226501 82399.75 273.096436 557856.6875 275.199768 111746.601562 281.225037 81799.203125 289.215088 74809.460938 291.106628 60684.019531 301.215424 57415.542969 309.117523 1042104.875 309.144775 23234.386719 311.236176 118933.671875 315.230377 79665.59375 325.111725 78964.867188 327.23114 113867.523438 329.245361 57409.738281 341.246399 470661.09375 343.262054 289287.5 379.336365 107431.515625 389.319977 758748.5 395.287689 174363.484375 405.314575 54675.140625 407.330139 4982415.0 409.348206 368351.71875 417.315918 58288.011719 423.32547 472272.375 425.337585 176111.0625 435.325195 3049965.75 441.337463 75692.328125 443.351288 163121.640625 451.322144 66201.765625 453.335541 7080889.0 471.346008 441433.46875 599.393555 56087.859375 699.816956 42829.316406 END IONS BEGIN IONS PEPMASS=785.468 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ASTRAGALOSIDE_IV.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ASTRAGALOSIDE IV M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C INCHI="InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428067 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428067 SCANS=472 55.054985 66946.414062 60.794682 51974.761719 68.148773 32201.275391 69.034317 106756.257812 70.204308 33548.519531 71.049889 327446.46875 73.029015 54697.980469 73.065346 51313.976562 81.070427 75141.21875 83.049637 41644.585938 83.086136 101871.242188 85.065292 194981.375 90.800613 36314.332031 95.085869 108357.828125 97.101692 326334.65625 107.085854 574201.5625 109.101524 341826.625 115.039337 34140.1875 121.101494 65652.070312 123.117035 603577.3125 125.096245 2147077.0 125.10556 80057.320312 127.111931 374218.375 133.102081 41356.429688 135.116867 55982.894531 139.111572 47281.03125 141.127274 697849.375 142.414612 34618.921875 143.106613 6825254.0 145.101074 82881.554688 147.117004 67034.703125 149.132507 51712.230469 151.774643 34705.035156 159.116745 100548.992188 161.131805 82485.125 163.146759 36054.734375 169.101273 41466.902344 171.116653 111498.359375 173.132416 122027.945312 175.111282 91330.671875 175.147552 106070.15625 177.126617 32654.355469 177.163239 58819.363281 183.117371 52409.230469 185.132309 123054.328125 187.148224 107795.164062 197.132706 54439.265625 199.148331 105152.1875 201.163513 93394.820312 203.143921 57018.4375 209.132034 60019.011719 211.148056 52068.917969 213.163925 68637.976562 215.179306 136600.375 217.15802 41769.308594 225.163208 60525.511719 227.179291 63809.101562 229.194443 37224.027344 231.174698 46632.433594 233.189423 72514.132812 237.164032 60166.757812 241.194687 53166.375 242.82341 32847.632812 243.174835 68065.210938 251.179398 82031.53125 253.19519 98531.140625 265.195404 38389.832031 269.227539 40636.25 271.205292 37831.6875 279.2099 120690.703125 285.218689 45186.582031 291.383392 36862.507812 293.22583 75398.273438 297.222076 258179.28125 311.233673 37903.175781 315.231567 134259.53125 321.256653 46949.40625 329.251892 56144.308594 333.254303 40734.421875 337.250305 41708.4375 339.264557 36450.851562 351.265167 53632.984375 361.288086 42822.363281 401.32074 104315.679688 407.332642 37176.0 409.342896 53883.867188 417.563965 34139.027344 419.330536 892082.5625 437.248993 44578.433594 437.341339 1574620.625 437.401947 52676.992188 455.350616 519018.15625 473.362 103050.367188 569.383911 50180.394531 587.394714 70122.460938 END IONS BEGIN IONS PEPMASS=369.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/AUCUBIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=AUCUBIN M+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O INCHI="InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428068 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428068 SCANS=594 51.539997 40880.019531 58.28524 32408.271484 60.565586 32173.751953 61.322964 46229.261719 64.76532 39460.773438 65.078819 33013.90625 71.845032 36424.347656 77.351913 29861.871094 92.277573 101513.46875 92.28614 51378.980469 97.638191 36423.628906 124.276031 41780.460938 127.039291 52387.058594 160.07518 462899.625 185.041656 52628.582031 189.050568 36019.808594 196.849518 30940.876953 199.420898 35308.5625 201.101486 67432.671875 203.052124 611077.0 207.062515 43055.089844 210.111313 134110.953125 241.132233 42224.339844 291.242767 50997.3125 305.184845 34116.839844 309.158936 455520.0625 324.354523 44890.769531 337.153992 993604.6875 368.9935 58097.371094 369.016754 114077.875 369.114502 22325072.0 369.179688 12314796.0 369.275146 75811.671875 369.327972 209848.234375 END IONS BEGIN IONS PEPMASS=191.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/CYSTINE_LAURNIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CYTISINE(LABURNIN) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2CNCC1C3=CC=CC(=O)N3C2 INCHI="InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428069 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428069 SCANS=626 83.689987 5053765.5 148.075562 217013392.0 191.060806 7636689.0 191.081436 49777280.0 191.088837 26078930.0 191.117645 6355360768.0 191.146332 42529996.0 191.153702 43192012.0 191.163834 15861294.0 191.184265 8587748.0 END IONS BEGIN IONS PEPMASS=381.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/CYSTINE_LAURNIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CYTISINE(LABURNIN) 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2CNCC1C3=CC=CC(=O)N3C2 INCHI="InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428070 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428070 SCANS=610 52.586399 349906.09375 60.804821 950859.25 81.155357 380785.0625 96.86618 675891.75 97.591492 391062.65625 191.081436 1362622.25 191.117706 191227552.0 191.163986 570999.5 217.298508 473460.78125 298.936737 430392.75 END IONS BEGIN IONS PEPMASS=193.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ISOSCOPOLETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ISOSCOPOLETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C2C=CC(=O)OC2=C1)O INCHI="InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428071 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428071 SCANS=471 57.228962 53342.203125 57.42281 49608.308594 60.136696 196223.265625 96.864151 108367.242188 101.756676 54680.097656 133.028351 531852.75 137.059555 63892.195312 165.054306 363731.34375 178.025421 208606.171875 193.012619 280588.3125 193.020111 199272.203125 193.049255 40376576.0 193.078613 207385.125 193.085938 322978.40625 END IONS BEGIN IONS PEPMASS=338.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/JATRORRHIZINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=JATRORRHIZINE M+ PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC INCHI="InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428072 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428072 SCANS=566 53.973202 2678864.25 54.595634 2477857.75 59.700974 2519900.5 59.740288 2930256.25 76.775482 2929627.75 84.533791 11776335.0 106.774727 2451234.0 113.867218 2839713.0 114.235611 3065602.5 124.152107 2650362.25 184.438614 3009234.5 193.152222 3035030.0 280.098083 3212138.75 294.110809 22274572.0 307.464111 3316039.75 308.091431 9980439.0 322.106659 27877974.0 323.076111 7556914.0 323.114716 194480512.0 338.029358 6988172.0 338.053467 18932954.0 338.138123 2860974848.0 338.205414 10726523.0 338.222992 19827394.0 338.27713 16994592.0 END IONS BEGIN IONS PEPMASS=579.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/KAEMPFERITRIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=KAEMPFERITRIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428073 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428073 SCANS=513 52.951344 165873.96875 57.03434 793567.375 60.778667 224342.546875 71.049797 12306963.0 72.395645 209708.15625 75.044594 384970.0 84.094337 203374.421875 85.021126 275469.6875 85.023628 470289.0625 85.02887 14274739.0 85.032829 296867.5 96.866653 276174.5625 100.135101 168265.296875 111.043945 235407.234375 129.054581 5098733.5 133.924408 227929.0625 139.943741 199680.859375 147.06459 737743.1875 221.806198 230164.15625 237.70578 206710.125 287.054291 69987080.0 433.112091 3574133.25 439.347351 205486.4375 489.390198 210334.515625 END IONS BEGIN IONS PEPMASS=287.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/KAEMPFEROL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=KAEMPFEROL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428074 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428074 SCANS=489 52.056301 169324.953125 57.099483 155930.46875 57.339748 198405.234375 60.770603 501218.5625 71.763329 513533.875 94.689079 166952.125 96.864761 309220.3125 121.839455 150141.328125 258.756256 190452.6875 287.054291 106512728.0 287.119598 592050.9375 END IONS BEGIN IONS PEPMASS=449.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/KAEMPFEROL_4_PRIME_GLUCOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=KAEMPFEROL-4'-GLUCOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428075 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428075 SCANS=519 51.634636 379803.84375 53.115761 380426.65625 53.417568 426712.34375 60.397411 355402.15625 60.400249 813787.75 60.584183 407599.53125 61.02916 899070.75 64.602448 367906.75 69.03418 1441103.625 71.763199 472716.78125 73.029091 548489.25 81.033958 994049.6875 85.028984 11731065.0 91.039528 1697090.25 96.867035 814647.25 97.028816 3776205.5 97.172913 377422.53125 99.044411 858276.125 99.377083 397288.5625 109.028473 640246.6875 127.039177 4733890.0 145.049561 4157281.5 160.491486 412587.3125 227.024399 438818.75 287.054718 149565808.0 301.277863 464965.75 308.071198 569398.8125 346.193237 497920.8125 END IONS BEGIN IONS PEPMASS=721.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LARICIRESINOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=LARICIRESINOL 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC)O INCHI="InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428076 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428076 SCANS=496 54.775402 90833.84375 57.978298 55643.414062 60.857609 67895.304688 60.860294 52855.238281 79.850716 50469.503906 94.446671 43790.160156 96.843376 56126.996094 96.86528 100313.390625 107.677887 53815.160156 115.053864 70512.507812 137.059509 88332.046875 157.063049 70925.09375 159.080414 145170.4375 165.253311 51107.984375 174.065536 84491.796875 175.075043 129867.578125 185.600845 50778.90625 189.090988 894495.6875 191.106171 134369.484375 201.090668 287909.625 201.304337 60440.6875 207.101273 330937.59375 219.056961 310701.15625 219.065765 178686.203125 219.101395 37250800.0 219.136536 221358.40625 219.145523 251805.09375 219.158463 106589.453125 237.111145 145411.734375 268.510376 56343.675781 325.143494 59258.429688 517.596436 58481.625 730.774597 63501.652344 END IONS BEGIN IONS PEPMASS=257.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LIQUIRITIGENIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=LIQUIRITIGENIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428077 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428077 SCANS=483 61.600979 201751.625 64.27005 250788.03125 66.935432 114884.859375 66.941551 113327.007812 69.874138 118113.03125 79.021759 427454.375 111.044479 135129.046875 123.043755 227870.328125 130.73259 125831.648438 134.956085 169582.4375 135.044144 229224.078125 137.014816 169336.625 137.023026 8560114.0 138.018188 209316.765625 147.043747 6669387.0 147.052887 133298.59375 148.812454 142237.0 158.013779 211547.96875 163.038712 536994.3125 167.018341 382548.53125 171.020874 141517.4375 178.945602 1087051.125 187.075104 206626.265625 196.955978 566869.8125 211.074997 1114691.75 239.069809 2567891.0 240.23204 141082.546875 242.056824 670773.1875 245.775696 130803.875 255.073273 153244.40625 257.024994 361396.625 257.0802 65117948.0 END IONS BEGIN IONS PEPMASS=338.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LOBELINE_HCL_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="LOBELINE HCl, a" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C(CC(O)C2=CC=CC=C2)CCCC1CC(C3=CC=CC=C3)=O INCHI="InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428078 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428078 SCANS=590 52.280975 3324117.75 63.645397 3807575.0 66.753014 3831537.5 69.994354 3919105.25 72.377151 3512213.5 73.444466 3526344.75 84.551849 10909762.0 93.767166 3584458.25 95.248123 3700577.25 96.081085 435299712.0 98.096779 61766384.0 105.033096 36558488.0 143.08548 6108684.0 154.490677 4111802.0 188.106415 4473329.0 200.143066 91052048.0 216.137848 796971264.0 218.153519 542181824.0 320.161346 7959219.5 320.200287 289248576.0 320.238922 7477821.5 338.125885 18047080.0 338.142303 12056768.0 338.210571 2474877952.0 END IONS BEGIN IONS PEPMASS=675.416 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LOBELINE_HCL_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="LOBELINE HCl, a" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C(CC(O)C2=CC=CC=C2)CCCC1CC(C3=CC=CC=C3)=O INCHI="InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428079 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428079 SCANS=600 61.313614 30330.720703 61.316837 62307.058594 62.500729 33287.132812 88.269493 30507.767578 96.080894 296143.5625 96.864677 41905.773438 102.548782 32136.816406 105.033943 72637.257812 115.589676 36037.484375 130.655701 32446.771484 131.286835 32156.863281 138.320847 30764.207031 177.45314 29590.455078 182.702866 32563.828125 200.142838 107912.28125 211.72522 33049.65625 216.137802 438590.125 216.250046 34729.195312 218.153503 376307.5 251.510895 36303.933594 320.200928 241334.421875 338.21048 7431014.0 525.282593 39264.722656 546.040039 41312.226562 590.3526 35081.785156 END IONS BEGIN IONS PEPMASS=287.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LUTEOLIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=LUTEOLIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI="InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428080 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428080 SCANS=519 60.800426 937744.625 71.763329 1730848.0 74.61512 529021.25 76.21209 564374.4375 177.094742 530473.375 287.054474 361369952.0 287.119659 2470730.25 290.274902 649818.9375 END IONS BEGIN IONS PEPMASS=449.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/LUTEOLIN_7_O_GLUCOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=LUTEOLIN-7-O-GLUCOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428081 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428081 SCANS=501 60.805466 156247.859375 71.763351 408943.65625 83.90239 129331.851562 96.866402 182673.5625 264.25647 146660.375 286.988037 546728.0625 287.054718 85023496.0 287.122223 582163.1875 348.054688 134416.75 360.216919 134548.25 397.826355 140882.734375 449.108032 265176.09375 END IONS BEGIN IONS PEPMASS=423.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/MANGIFERIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=MANGIFERIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428082 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428082 SCANS=519 60.803219 464380.46875 66.357758 303416.25 69.49073 252891.21875 69.791489 253848.859375 73.08593 236189.390625 77.43309 239083.71875 80.446167 230623.484375 82.830986 273628.34375 85.028511 657978.875 96.865341 455686.03125 103.039032 369164.84375 109.642311 265759.15625 207.377396 286924.125 257.032104 258026.078125 261.038574 1938035.0 273.038788 34909584.0 285.039215 2405700.0 297.037689 333922.9375 299.017334 815299.625 299.055054 1839231.5 301.035095 380129.4375 303.049408 28868802.0 313.069031 2162758.0 323.054443 464608.8125 327.049347 26269660.0 339.049683 7133304.0 339.085236 263186.5625 341.064819 1713330.375 351.049194 6281074.5 357.060211 7643470.0 369.059875 14516150.0 387.070312 12267927.0 387.12149 333942.03125 389.737457 255895.609375 405.08075 3557329.25 END IONS BEGIN IONS PEPMASS=411.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/MANGOSTIN_ALPHA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="MANGOSTIN, ALPHA" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C INCHI="InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428083 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428083 SCANS=525 52.975769 632472.0625 59.219852 782306.5625 60.772076 726533.5625 60.774895 818311.125 65.792137 650960.9375 81.012177 686732.5625 88.778305 2067442.375 89.621109 705937.125 93.053032 675998.9375 94.701569 687179.1875 95.590424 685948.75 96.866699 1497765.875 109.111992 721523.6875 156.59938 806974.0 166.240479 727698.75 184.259491 948864.6875 299.05423 2274047.5 337.105927 7128348.0 355.025024 2760774.0 355.046661 1443834.0 355.116638 365043712.0 355.207245 2901248.5 411.136353 820261.0 411.179504 32722416.0 411.234772 1465455.375 END IONS BEGIN IONS PEPMASS=369.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/MITRAPHYLLINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=MITRAPHYLLINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O INCHI="InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428084 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428084 SCANS=632 50.917336 4435310.5 65.584274 4601961.5 92.294243 19536188.0 113.147415 4655489.5 119.339012 5229780.5 132.045135 6227122.0 132.080566 9847224.0 160.06488 3842824.25 160.075424 257422304.0 178.085693 24042766.0 201.101593 34946788.0 210.111816 55864036.0 241.133072 20248008.0 261.562988 5189437.5 267.148499 12824476.0 309.159454 164614848.0 309.213043 5585694.5 337.154144 442051136.0 355.160492 7425010.0 367.165283 12043915.0 369.082916 25803738.0 369.18042 4272941824.0 369.256104 25469106.0 369.277466 22619796.0 END IONS BEGIN IONS PEPMASS=737.354 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/MITRAPHYLLINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=MITRAPHYLLINE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O INCHI="InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428085 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428085 SCANS=618 53.967049 65589.9375 61.331188 67562.523438 74.554001 48306.535156 77.079506 54325.421875 90.775352 51183.46875 92.29406 72515.117188 115.019592 57814.300781 129.862152 65865.054688 141.023834 52785.394531 160.075943 233750.390625 172.443588 55255.078125 271.424164 55975.59375 300.75882 58576.6875 309.15802 105939.984375 337.152252 341346.875 369.180359 17662142.0 626.783203 65279.921875 729.713196 73742.953125 END IONS BEGIN IONS PEPMASS=273.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/NARINGENIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=NARINGENIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI="InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428086 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428086 SCANS=423 50.736618 39314.703125 56.60936 44453.144531 65.79464 36661.476562 68.268593 102796.59375 79.02182 128045.398438 95.330315 39341.363281 96.864647 52467.457031 123.044289 72106.65625 133.627472 40654.304688 147.03183 78884.53125 147.044006 2519830.0 151.039093 80248.0625 153.018143 3546157.0 171.028839 74461.546875 179.033279 138186.390625 189.05426 53199.617188 194.98999 460281.78125 213.000412 69878.546875 273.013733 165493.921875 273.0755 22749482.0 END IONS BEGIN IONS PEPMASS=581.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/NARINGIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=NARINGIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428087 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428087 SCANS=477 57.034313 196969.375 60.468319 158664.578125 62.519291 68822.164062 69.034325 329269.84375 71.045822 146848.046875 71.049782 1896695.125 75.044586 159035.234375 75.51194 67850.171875 83.049377 94403.71875 85.023689 92280.257812 85.028908 2818019.25 96.864975 65469.304688 105.341522 67006.742188 117.558083 60207.664062 121.064781 150295.765625 127.0103 74738.273438 129.054535 1594042.75 141.271744 75619.617188 144.153427 83139.195312 147.043762 131181.09375 147.065842 384593.40625 153.01796 2274595.5 153.030075 131479.03125 167.288422 66373.476562 171.028763 444484.09375 179.033646 181258.03125 195.028748 701160.75 219.028778 185715.25 245.043564 88842.875 261.038696 165589.203125 263.054626 484679.5625 273.075226 14900448.0 276.454407 63713.8125 281.065887 185701.421875 285.075623 403390.84375 297.075073 201473.796875 315.085663 529923.75 339.085175 620907.3125 351.08432 129379.75 365.101715 211453.890625 381.097504 278234.09375 383.111847 296509.65625 399.106079 208568.171875 417.118622 95387.8125 419.135376 105757.84375 END IONS BEGIN IONS PEPMASS=613.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/NEOHESPERIDIN_DIHYDROCHALCONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=NEOHESPERIDIN DIHYDROCHALCONE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428088 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428088 SCANS=495 57.034203 167584.140625 65.525703 102514.578125 68.584023 94406.875 69.034134 788630.25 71.049789 1946801.0 74.196327 91092.039062 85.028893 3035603.75 96.863098 248786.6875 96.869522 242930.203125 103.038963 159913.484375 109.392723 95202.414062 111.044067 187636.046875 127.038918 3053553.75 129.054535 1733474.25 137.059464 15218967.0 139.038666 302509.90625 147.065033 449967.84375 151.039276 535032.75 151.074921 289501.78125 153.018845 124663.476562 161.060211 173096.34375 169.049026 543409.8125 179.069977 23720738.0 191.070068 1005640.75 193.049011 914889.8125 196.097595 114026.875 217.047577 98408.070312 219.064667 1991361.0 221.0802 183067.453125 237.075623 737118.75 245.180099 98366.992188 245.392029 97271.648438 255.086914 223553.078125 273.097076 124000.453125 287.090668 2241956.0 289.107208 191731.953125 305.04892 144476.0 305.065216 196496.53125 305.101227 7415999.0 311.091797 380749.15625 317.102753 120672.195312 329.101776 698427.875 347.112488 486398.3125 371.110931 608624.0 379.116608 163376.625 397.127045 1693018.75 415.136871 225521.515625 433.149384 267742.75 END IONS BEGIN IONS PEPMASS=1225.42 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/NEOHESPERIDIN_DIHYDROCHALCONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=NEOHESPERIDIN DIHYDROCHALCONE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O INCHI="InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428089 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428089 SCANS=510 85.023712 64115.050781 85.02887 1954728.5 87.044456 56569.996094 91.054733 38184.667969 94.041595 88442.335938 97.028557 71129.476562 103.039024 60880.453125 111.044273 386859.28125 122.035667 194837.65625 127.025124 56825.585938 127.038963 3622083.25 127.046906 42370.710938 127.05275 56942.921875 129.054596 1531727.0 137.059448 15008835.0 137.081085 97309.46875 139.03891 339156.0 145.04895 115654.15625 147.064911 685934.375 147.212234 38639.164062 151.038803 818600.625 151.075256 300545.1875 153.054459 108493.90625 161.059433 74992.90625 163.038239 49909.988281 163.059509 81658.210938 169.049362 589742.25 175.038925 75587.765625 177.017731 62244.886719 177.054398 71908.515625 177.090118 59045.320312 179.037476 179777.234375 179.069992 31670666.0 179.081863 569770.5 179.094711 200320.65625 179.102661 238506.953125 181.048935 96669.546875 191.069962 1384045.5 193.032547 80916.710938 193.04921 950370.75 193.084976 44104.878906 197.080597 79546.945312 203.069656 182529.859375 211.060837 43590.007812 217.048935 142550.515625 219.042709 71164.507812 219.064774 2510382.5 219.086884 71993.28125 220.36615 39341.820312 221.0802 290879.5 235.060226 121301.804688 237.075272 945023.9375 239.089905 192787.65625 243.064209 127754.21875 245.079193 53179.820312 247.095856 80440.289062 255.063004 60051.496094 255.086487 461617.8125 257.100647 56255.160156 259.061676 60069.773438 261.075012 152672.390625 273.097046 248445.984375 275.112579 112129.515625 279.086456 61602.730469 283.11673 47862.351562 285.074188 73927.335938 287.090881 3092243.5 289.106323 868090.5 299.090637 137620.34375 301.105072 52091.476562 303.086273 94612.078125 305.0289 135726.40625 305.101318 19477188.0 305.157166 62269.523438 305.174072 146497.078125 307.117035 169693.015625 311.090332 323512.15625 315.084778 55516.953125 317.103149 228983.640625 325.126923 167239.734375 329.061707 72560.65625 329.101288 2111201.0 345.097076 79228.929688 347.111755 2764736.25 353.101898 194996.6875 355.117432 56788.304688 371.111938 2242669.25 379.118011 316118.15625 383.113251 172069.28125 395.112701 111649.5625 397.127502 3630566.75 401.124359 42279.210938 413.121216 225311.984375 415.137848 1677457.5 421.129639 91111.085938 431.133087 65407.195312 433.14856 2086851.25 437.12088 43113.226562 439.136597 67815.375 439.687317 41750.941406 445.14566 48864.367188 449.141632 234265.8125 451.159058 701702.9375 457.148865 68810.351562 463.137207 81106.234375 467.153961 154891.4375 475.161926 96198.507812 481.153748 67462.492188 525.172729 73526.0625 543.188538 49039.519531 559.182312 92856.695312 647.282776 45460.019531 692.041626 48781.222656 968.328613 44506.8125 1005.155884 49470.488281 1158.126465 44181.882812 END IONS BEGIN IONS PEPMASS=449.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/ORIENTIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ORIENTIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428090 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428090 SCANS=519 60.799572 715147.25 79.644127 354616.4375 80.897522 352926.96875 82.3069 460860.90625 83.463211 409868.21875 96.863228 456692.53125 101.269318 358384.46875 111.369072 380652.5 166.699356 380348.875 212.513412 441349.5625 243.028137 745662.0 253.214569 387022.21875 277.392822 519241.9375 278.818909 403885.90625 287.05658 490780.75 299.05481 6746429.0 311.054504 3707774.5 311.089386 529599.125 327.047577 771308.75 329.065094 38572880.0 339.087067 789864.5 340.133362 407398.78125 353.064941 9536810.0 359.076172 5651447.5 365.064606 424546.71875 367.082153 3177598.0 371.074951 1442023.0 383.075531 15893338.0 395.075592 8842067.0 413.086243 38243740.0 431.096893 49936396.0 449.107239 49991084.0 END IONS BEGIN IONS PEPMASS=265.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/OXYMATRINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=OXYMATRINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] INCHI="InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428091 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428091 SCANS=596 59.673206 8704377.0 59.676128 25401060.0 66.297195 14382783.0 70.900444 4322188.5 81.519058 5296502.0 96.8685 11394011.0 98.096954 5686887.5 108.080147 5527262.5 136.111816 12346159.0 137.119751 7139720.5 146.126175 5013402.5 148.111694 13968626.0 150.127441 7526279.5 162.127121 5253005.5 176.082169 5224830.0 205.133194 14793713.0 236.377808 4426912.0 247.179672 38898872.0 248.187073 16914584.0 265.131592 38639316.0 265.190643 6213664768.0 265.236237 24957262.0 265.250092 42573808.0 269.790833 4691524.0 END IONS BEGIN IONS PEPMASS=529.375 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/OXYMATRINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=OXYMATRINE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-] INCHI="InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428092 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428092 SCANS=608 60.144688 1654035.625 62.277046 422885.46875 66.297394 1407324.125 96.863457 866174.0 96.868958 711589.9375 112.384224 440855.59375 129.254974 475103.84375 171.998138 472950.53125 247.114563 514079.28125 261.317841 541466.875 265.1315 3476247.5 265.190704 576463488.0 265.236877 2658220.0 265.249603 3868936.25 459.487213 563752.8125 END IONS BEGIN IONS PEPMASS=249.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PARTHENOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PARTHENOLIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C INCHI="InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428093 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428093 SCANS=462 57.035263 19750.753906 61.298038 26202.880859 67.054733 22191.390625 71.049828 32454.021484 81.070404 267369.125 83.049492 28166.242188 85.065216 70493.445312 85.078621 21224.599609 91.054436 32540.113281 93.070175 60989.421875 95.085747 83520.757812 103.823936 19381.294922 105.070129 144946.71875 107.085785 76269.453125 109.101112 21089.154297 119.049339 32714.169922 119.085472 95699.929688 121.065216 24000.304688 121.100914 38455.179688 123.044006 21166.699219 123.080582 21058.535156 129.069351 30793.886719 131.085739 170105.859375 133.064377 34570.457031 133.101013 167737.734375 135.079758 22648.009766 137.059647 102307.578125 143.085342 263443.3125 145.100922 666741.5 147.080093 43793.757812 147.116562 63535.421875 149.059326 52380.9375 151.074692 52190.027344 155.085083 70971.25 157.064621 34572.761719 157.101013 280713.3125 159.116638 251835.828125 161.05925 68803.367188 161.095505 83743.585938 161.132355 128360.40625 163.075043 24611.537109 169.100418 41919.761719 170.109894 19556.089844 170.915527 90200.992188 171.080338 60212.53125 171.116684 434569.96875 173.081909 32521.332031 173.095795 432453.59375 175.07518 306780.9375 175.111618 225352.546875 175.147644 50081.4375 185.096359 52540.929688 185.132141 1788293.75 185.145294 22389.439453 187.00177 27210.990234 187.11084 40145.164062 187.147415 70203.984375 188.925919 80297.9375 189.090897 143103.375 189.126984 500672.34375 191.105911 218918.265625 195.116135 191459.296875 203.106277 663320.5625 203.14267 1312771.875 203.162277 48151.011719 213.126755 566846.375 231.137466 2516942.25 249.147995 352894.6875 END IONS BEGIN IONS PEPMASS=231.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PARTHENOLIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PARTHENOLIDE M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C INCHI="InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428094 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428094 SCANS=495 55.01844 159996.40625 58.499069 151895.0625 60.179043 367023.5 60.181839 258868.6875 60.518887 179957.421875 66.306961 154925.140625 70.181366 148394.28125 79.054832 202056.65625 81.070404 4357963.0 85.065262 272415.65625 91.05471 181372.1875 93.070557 821988.9375 95.085915 1010854.5625 96.865562 285124.90625 105.07003 1133383.75 107.085503 705248.875 117.070473 375719.75 119.049545 156628.609375 119.085358 819494.75 121.101303 362923.625 129.070053 385045.65625 131.085434 1873160.625 132.093201 270825.71875 133.064682 352767.1875 133.101013 1276707.625 137.059479 643501.5 143.085327 2937370.25 145.064194 198487.421875 145.100952 4248678.5 146.10849 362109.0 147.081161 246509.015625 149.060135 236848.828125 151.074966 1265658.75 155.085251 374769.0 157.064941 335290.4375 157.078476 164053.953125 157.101013 2250821.25 159.080811 317863.28125 159.116653 2162413.25 161.059586 405831.8125 161.095566 768479.4375 163.075272 302172.03125 169.100418 224456.359375 171.079147 783519.0 171.116806 2466129.25 173.095688 1120061.875 175.075302 2655669.5 175.111176 1015627.8125 177.090363 191130.609375 180.092606 219721.171875 183.116989 203468.421875 185.096588 449724.5 185.132217 16650002.0 187.110382 297269.09375 187.147797 675103.875 189.090775 1370330.875 189.127075 2310350.25 195.116592 2229727.0 195.517456 163169.09375 203.086639 361946.71875 203.106155 7005497.5 203.142685 4551266.5 213.127075 5092135.0 213.5672 164095.828125 231.137512 24507378.0 235.429993 158706.578125 END IONS BEGIN IONS PEPMASS=623.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PECTOLINARIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PECTOLINARIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O INCHI="InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428095 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428095 SCANS=730 61.096947 204078.03125 71.049767 1167220.875 78.77095 632340.875 85.028946 1351510.75 96.866241 307518.53125 129.054443 441504.6875 153.132721 223224.515625 158.113373 211338.5625 300.061615 1479584.375 302.453796 235595.734375 315.009003 1153808.75 315.02652 788632.25 315.08548 168065040.0 315.161743 1141349.75 394.748169 260726.546875 400.521362 246132.90625 477.138153 3511938.0 549.278381 217700.625 617.555359 242763.84375 END IONS BEGIN IONS PEPMASS=318.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PIPERLONGUMINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PIPERLONGUMINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O INCHI="InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428096 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428096 SCANS=519 51.573544 669484.875 52.568356 637249.5 54.729031 653257.125 55.16169 557248.875 59.64954 635063.8125 60.825706 1318986.75 96.868538 703144.5625 98.060333 810539.5625 111.46981 676278.3125 113.596359 661217.3125 189.053955 826364.25 190.061584 3495162.25 193.08609 3312047.75 206.058197 1567800.625 221.080399 307194240.0 221.124893 2211375.75 END IONS BEGIN IONS PEPMASS=340.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PIPERLONGUMINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PIPERLONGUMINE M+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCC=CC2=O INCHI="InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428097 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428097 SCANS=407 50.635555 4619.235352 60.961956 6854.835938 67.970375 3807.857666 94.411507 4476.201172 96.863876 3988.056396 108.083061 3930.996582 120.041832 11141.112305 175.640274 3943.915039 201.965744 4464.242676 221.080872 24964.402344 310.170044 3927.896973 340.114929 839609.125 340.28775 12917.178711 340.352997 8715.567383 364.653717 4282.890625 END IONS BEGIN IONS PEPMASS=391.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/POLYDATIN_PICEID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=POLYDATIN(PICEID) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O INCHI="InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428098 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428098 SCANS=504 53.513432 21434.615234 59.663731 22956.761719 61.300117 24523.792969 61.303085 26404.777344 85.028877 265033.9375 91.039413 41034.589844 96.863052 22346.703125 97.028763 74984.90625 103.039276 42913.148438 107.049263 102938.359375 119.04911 98749.578125 121.157257 22009.927734 123.043648 26119.251953 127.038795 86885.0 135.043869 252338.390625 145.04953 97801.929688 159.043152 30427.654297 165.054245 21925.59375 177.053879 28430.087891 177.087952 568974.375 207.083755 57985.964844 207.098465 2272419.25 211.074615 43673.050781 219.759216 23381.818359 228.077438 62380.632812 229.085403 5513516.0 241.085403 597745.5625 253.085388 296188.375 253.140839 65935.484375 265.083954 67138.242188 271.095764 362578.78125 283.150696 981794.25 295.095947 235613.90625 319.095581 39633.949219 329.195068 32234.667969 337.107208 87859.28125 355.118195 51647.921875 391.28009 56298.070312 END IONS BEGIN IONS PEPMASS=443.388 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PROTOPANAXADIOL_20_R.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="PROTOPANAXADIOL, (20R)" M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C INCHI="InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428099 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428099 SCANS=503 59.665009 336229.5625 59.66819 158518.421875 68.891052 84015.734375 81.070435 300204.25 83.085907 121753.429688 88.712944 87451.859375 95.08593 826910.5 96.868126 226558.8125 97.101616 137870.765625 99.080551 478363.46875 107.085732 266480.34375 109.10141 770755.4375 111.116943 134270.390625 115.965836 87940.15625 119.08577 411024.90625 121.101212 291246.96875 123.116997 558826.3125 127.11087 98475.132812 133.101089 310079.03125 135.116592 525240.625 137.132431 246826.09375 147.116379 298795.5 149.132187 446718.90625 151.147705 142303.453125 159.11615 112266.21875 161.132019 496080.625 163.148224 710493.1875 165.163925 96086.625 175.147858 360194.875 177.163239 336315.28125 179.14267 248334.078125 185.53833 85769.671875 189.163635 1470188.0 191.179108 770523.4375 193.194962 132065.1875 201.163666 176854.53125 203.179214 2183019.75 205.194717 605392.9375 207.174225 3315009.25 207.190079 68701.210938 207.194168 122721.453125 215.179184 339525.96875 217.175537 63116.320312 217.194733 1705917.875 219.210342 227615.0 221.189774 1291210.125 229.171799 74130.921875 229.194702 346249.0 231.210526 432965.5625 233.189072 98300.953125 235.206192 153664.375 243.210129 113070.382812 245.225906 700294.375 247.205215 278661.8125 257.225372 125766.304688 259.242126 164218.25 271.242218 736526.25 285.256409 280824.3125 287.239685 106210.117188 297.254883 169888.859375 301.250183 128969.726562 311.272644 102299.773438 325.289581 113821.132812 331.261749 104486.34375 346.323486 103829.132812 407.367554 1616734.625 425.319641 115129.28125 425.377319 3255304.0 443.387726 10100304.0 END IONS BEGIN IONS PEPMASS=425.378 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PROTOPANAXADIOL_20_R.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="PROTOPANAXADIOL, (20R)" M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C INCHI="InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428100 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428100 SCANS=520 55.055302 109907.695312 59.838974 454424.03125 67.054893 221247.046875 69.070625 384874.125 78.874359 126595.9375 81.07045 758071.125 82.891655 105593.664062 83.086212 168942.6875 93.070374 255773.40625 95.080116 210375.953125 95.085922 2875581.25 96.862442 144440.21875 96.867798 241374.71875 97.101646 182725.3125 99.233383 102834.492188 105.070183 441471.0 107.085808 799222.25 109.093903 196029.1875 109.101463 4503845.5 111.079803 135564.296875 111.11692 214530.1875 119.08564 803193.9375 121.10141 1167445.5 123.116898 3084489.25 123.331001 133854.109375 133.101273 885251.25 135.116837 2282595.25 137.132446 843146.75 147.116684 1749046.125 149.132477 1699978.5 151.147888 256152.75 153.127045 103798.679688 159.116531 356779.40625 161.132523 1222240.75 163.147934 1822998.5 165.126953 206490.515625 165.162827 240506.375 173.132523 216257.765625 173.420349 129956.046875 175.147995 868139.75 177.163681 506584.9375 179.142502 416296.90625 179.179016 178498.109375 187.147964 434769.125 189.163483 1764607.75 191.143021 105969.585938 191.179123 1074295.0 197.925522 111684.296875 201.163483 393462.84375 203.179337 3111723.25 205.158966 141569.421875 205.195099 1065692.0 207.174347 2441493.5 207.19072 62107.179688 215.179352 691141.75 217.194931 3362366.5 217.216614 147533.046875 219.208405 221299.765625 221.189972 280986.78125 229.19455 850015.9375 231.209686 505439.5 233.192398 140314.25 241.195374 248370.234375 243.210236 867970.5625 245.225998 585963.875 247.205246 641419.3125 247.241776 154379.71875 255.20993 341779.125 257.226532 697551.875 259.207672 122022.375 259.242065 450918.3125 261.22049 329365.53125 269.225861 465101.59375 271.241852 1879148.625 273.221558 305287.875 273.25766 629948.4375 275.236145 171281.90625 283.242126 486864.40625 285.256897 1147576.625 297.255646 283947.3125 299.272705 156534.3125 301.251892 230001.140625 311.273956 208188.015625 315.267609 201989.75 351.303253 235761.484375 355.298065 138613.53125 369.315094 124522.46875 392.67807 111334.398438 407.366882 3318945.75 425.377289 9525434.0 END IONS BEGIN IONS PEPMASS=921.791 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PROTOPANAXADIOL_20_R.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="PROTOPANAXADIOL, (20R)" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C INCHI="InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428101 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428101 SCANS=531 65.672913 138798.1875 67.055 555919.6875 69.070992 403321.25 81.070465 1327764.0 83.085976 668877.375 91.054634 210381.875 91.442986 148750.390625 93.070061 333439.53125 95.085968 3182517.5 96.864716 309413.65625 99.080772 1454194.875 105.070213 590757.1875 107.085693 1239102.875 109.101448 7267029.5 109.1073 100107.414062 111.080383 280998.125 111.117065 297097.78125 118.758743 131946.34375 119.085632 1233323.125 120.85939 122756.203125 121.10144 1310440.375 123.116989 5096469.5 127.11187 2280403.5 133.100891 995475.75 135.116669 1918950.5 137.132446 862082.125 147.116714 12884676.0 147.129166 226356.5625 149.132355 3613461.25 151.147934 322823.15625 153.126999 214851.140625 159.116989 427929.8125 161.132309 2091203.25 163.148041 2688769.5 165.1642 264190.5 173.131927 218839.03125 175.147949 1639566.125 177.163437 1414477.25 179.142532 831615.375 179.178528 347256.71875 187.148483 336220.625 188.203674 160999.140625 189.147537 287558.0 189.163574 4090309.0 191.142899 356835.125 191.179169 2516148.75 194.288116 172716.734375 201.162949 333481.34375 203.151321 226128.75 203.179306 13277154.0 203.207138 221297.359375 205.195114 1947408.0 207.154099 259968.0 207.174179 13153943.0 207.194321 305962.0625 215.178848 933161.5 217.173431 320449.5 217.194901 11502297.0 217.216583 277507.15625 219.211182 728965.75 221.189713 1913194.875 229.194656 1492291.125 231.210266 1243348.625 233.190063 442815.21875 235.206406 344296.34375 241.195618 217050.078125 243.210434 903409.5 245.225708 2578192.25 247.205353 1722617.875 247.243408 292098.25 253.187119 167205.890625 255.210358 248819.296875 257.226318 1253047.875 259.204651 270772.25 259.241638 658323.625 261.22049 868567.75 269.226013 571642.8125 271.241364 3396863.25 273.221375 303431.34375 273.257202 733714.625 275.235748 245304.65625 283.241394 660709.0625 285.257599 2236743.5 287.23645 364964.75 297.256165 701002.125 299.272491 422642.5 301.25354 451936.875 311.2724 264805.65625 315.268005 501044.0625 329.283203 441434.34375 331.265045 208928.953125 337.28653 224994.8125 341.280823 203492.0 343.29895 527283.1875 351.303711 1453367.0 355.303131 246512.234375 367.336487 414515.0 369.314911 3745824.25 407.366791 11800508.0 425.257507 241838.953125 425.377258 34683808.0 443.387817 19135746.0 602.197021 156821.78125 END IONS BEGIN IONS PEPMASS=417.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/PUERARIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PUERARIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O INCHI="InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428102 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428102 SCANS=513 60.493584 226710.796875 60.773434 257404.40625 79.021851 294174.46875 96.865364 472847.0 134.853119 266155.5 168.659531 272607.625 181.220154 287555.46875 254.075912 332938.34375 267.06424 3323442.5 279.06543 508777.5 295.059692 779088.0625 297.075073 32486230.0 307.058929 676301.3125 307.096039 650498.1875 309.074432 438660.53125 321.075043 10288251.0 327.086182 2444997.25 335.090363 3256081.5 339.08551 781271.875 351.085388 17205422.0 363.085419 9048034.0 381.096008 23464054.0 399.106628 31583712.0 417.117004 35597200.0 END IONS BEGIN IONS PEPMASS=303.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/QUERCETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=QUERCETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI="InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428103 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428103 SCANS=507 50.731033 145858.328125 60.798973 268376.65625 75.762047 398718.5 76.243698 151743.234375 81.176941 126790.867188 96.864471 229709.453125 101.554298 133377.640625 138.595535 154270.3125 147.68605 135367.953125 159.613907 140126.890625 165.054245 134880.3125 195.099121 445104.125 220.264252 138322.046875 223.826401 154141.21875 302.978119 676867.4375 303.049561 95648560.0 303.107025 506886.9375 303.121246 637332.25 END IONS BEGIN IONS PEPMASS=449.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/QUERCITRIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=QUERCITRIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O INCHI="InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428104 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428104 SCANS=519 56.373459 363797.6875 57.034302 656695.1875 59.05278 317657.90625 60.288563 436642.0 60.291401 945213.8125 66.69471 337314.46875 71.049759 11277176.0 71.860176 312614.90625 74.169975 371965.3125 75.044556 390291.34375 85.028908 13262078.0 96.867409 623438.125 120.73851 325697.875 129.054489 5855483.0 142.705048 328424.34375 147.064499 524670.3125 156.386276 326882.71875 165.1091 367261.4375 174.450302 332912.375 303.049225 49469852.0 345.059601 390286.59375 348.49176 415230.84375 449.10611 394112.75 END IONS BEGIN IONS PEPMASS=967.438 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_A_REBIANA.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE A(Rebiana) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)O INCHI="InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428105 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428105 SCANS=489 69.034241 101794.835938 73.02903 68585.34375 81.033989 47903.757812 85.021301 46552.34375 85.025124 70168.507812 85.028938 3042296.75 85.034218 78655.242188 89.150551 27901.197266 91.039513 281759.84375 96.867226 78070.773438 97.028763 560067.8125 99.044594 45835.816406 109.02861 186246.109375 110.328514 38049.65625 127.031403 19473.578125 127.039032 1791000.75 145.049454 7535586.0 163.059952 5862763.5 181.071075 54293.460938 241.072388 41716.703125 248.415161 30516.671875 253.070724 45104.367188 271.08136 131378.375 273.220093 89305.3125 289.090881 357387.21875 301.215637 144100.515625 307.100769 45478.65625 319.226379 2881475.0 325.073364 71892.828125 325.112488 1672055.375 463.264679 45054.019531 584.103516 30678.044922 701.95874 36108.09375 874.744507 42227.199219 END IONS BEGIN IONS PEPMASS=951.443 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_C.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE C M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC34CCC5C6(CCCC(C6CCC5(C3)CC4=C)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O INCHI="InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428106 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428106 SCANS=496 67.630226 43770.566406 69.034294 43098.917969 71.04982 1022004.5 75.044662 356794.96875 75.047554 32078.431641 83.04966 524899.125 84.828651 34800.074219 85.023643 91792.414062 85.028923 4251327.0 87.04454 95256.265625 91.039604 48082.332031 95.438675 37718.808594 96.865356 73274.25 97.028809 277531.125 99.044434 74158.171875 101.060349 46592.730469 103.039398 221877.296875 109.028633 74243.226562 111.044205 699992.125 111.051521 51198.664062 127.038879 738539.0625 129.054626 5720685.0 145.049393 1410557.125 145.061203 56584.96875 147.065018 4715971.5 163.05986 854659.1875 165.075562 123748.742188 169.050049 36819.34375 171.065857 59117.589844 172.475845 37187.300781 225.074844 130954.570312 231.086472 51781.597656 237.075165 233423.734375 243.085052 91307.367188 255.085556 715362.375 255.20993 54963.898438 271.080261 37983.542969 273.09668 662129.8125 273.219971 120562.742188 291.107635 66597.546875 295.633118 40445.957031 301.216797 104937.0625 305.564697 34851.128906 309.117462 960756.5625 319.19693 24515.464844 319.22641 1876794.5 325.11322 174522.703125 335.413727 41576.496094 359.221283 48482.535156 365.248413 99639.242188 377.233002 88789.078125 385.238464 227356.40625 391.264679 41854.117188 393.239594 45247.34375 401.27005 48135.21875 411.252655 360524.90625 427.24823 63751.785156 429.262695 348633.21875 447.27298 282586.34375 458.813324 44657.445312 463.270447 54232.195312 465.284363 896955.625 481.279724 117832.8125 781.447205 39838.671875 END IONS BEGIN IONS PEPMASS=1129.49 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_D.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE D M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O INCHI="InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428107 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428107 SCANS=498 81.033997 51875.582031 85.02887 4009025.75 87.044533 38096.992188 91.039429 314811.125 97.028748 851188.1875 99.04435 89313.984375 103.03952 35454.015625 109.028587 209675.03125 118.518608 29401.570312 127.038948 2332873.0 145.025482 93018.40625 145.049301 10671318.0 163.059799 9397949.0 167.552521 33266.105469 173.014389 29412.636719 181.070953 79046.375 253.069931 110598.179688 255.896118 31899.861328 271.080963 245433.71875 273.221069 97473.226562 289.09137 710260.875 301.215393 144714.921875 307.101837 53317.253906 319.226105 2187734.0 325.112305 4304182.5 427.250671 36421.445312 463.26297 34891.996094 481.276367 63397.757812 925.799438 37684.488281 1023.502991 37414.734375 END IONS BEGIN IONS PEPMASS=967.438 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_E.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE E M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O INCHI="InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428108 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428108 SCANS=483 69.034271 134060.109375 70.549622 34160.648438 73.02932 54518.953125 81.034111 49610.503906 85.028931 3479359.75 87.044586 31603.349609 91.039452 281113.59375 94.870079 28426.269531 96.863914 114010.71875 97.028801 598265.125 99.044334 85357.039062 109.028671 193110.1875 115.03894 52198.382812 121.100746 39442.0 127.03904 1795843.0 145.049438 7924060.0 162.391357 33231.894531 163.059952 6383559.5 181.070206 44842.738281 241.070923 41431.574219 253.071579 42588.410156 255.209335 50464.660156 271.081116 106603.226562 273.221039 157548.4375 285.452026 34459.28125 289.091248 368041.5 301.216766 206554.125 319.226349 3384276.0 325.072937 66521.414062 325.11261 1668766.5 349.859772 32114.439453 360.20401 34685.171875 409.233734 36015.394531 455.249969 36695.507812 463.273773 39024.363281 481.277039 43916.363281 716.03418 35813.132812 END IONS BEGIN IONS PEPMASS=805.385 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_G.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE G M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-28(48)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-29(49)30(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428109 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428109 SCANS=483 60.215 153050.59375 61.029152 84760.5 69.034126 98840.242188 73.028763 53541.074219 85.023575 82026.703125 85.028885 2953641.25 91.039307 340742.40625 94.454414 46571.046875 96.867844 107649.609375 97.028603 484660.1875 99.044502 63840.734375 109.028572 181027.0 111.439873 64264.792969 121.100937 70732.859375 127.03894 1411579.375 145.049332 5764927.0 163.059784 3993695.5 179.107666 47923.101562 228.172867 54434.800781 255.210739 168348.296875 273.221283 353436.0625 289.091675 136401.0 301.215363 447567.03125 319.226074 6744312.0 325.11319 414571.15625 427.245758 49227.269531 429.726349 49905.300781 463.266815 59811.726562 645.09845 52981.671875 691.786987 61166.359375 END IONS BEGIN IONS PEPMASS=1291.54 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_M.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE M M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O INCHI="InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428110 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428110 SCANS=489 91.039345 718907.75 96.864555 71119.664062 97.028687 1933718.625 99.044395 292929.09375 103.039474 71755.9375 109.028442 574009.25 115.039032 91361.984375 121.41951 38507.242188 127.038879 5902673.5 143.237 40757.394531 145.049271 26897792.0 145.068176 159264.828125 145.073029 215528.890625 163.023819 58169.441406 163.031723 154180.046875 163.059769 24777188.0 163.081406 110770.570312 163.088425 198935.4375 181.070099 128127.609375 187.059326 51342.660156 204.085266 50942.992188 205.071884 58685.828125 210.095764 41293.382812 223.080078 57471.710938 229.071838 51966.636719 241.069473 109512.617188 247.080154 172155.609375 253.070694 197470.53125 271.080658 815672.5 273.220947 108272.734375 289.091034 2497500.75 301.216675 174781.484375 307.103546 178044.03125 319.226013 3193842.75 325.033417 115902.625 325.112183 17809686.0 325.192871 141181.953125 402.758942 37367.644531 427.247131 52251.78125 463.26828 95899.085938 481.278809 181864.859375 487.165619 77970.648438 END IONS BEGIN IONS PEPMASS=1275.55 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/REBAUDIOSIDE_N.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=REBAUDIOSIDE N M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O INCHI="InChI=1S/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428111 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428111 SCANS=483 91.039368 277739.875 96.868317 53595.898438 97.028595 1069576.125 99.044365 121160.070312 101.06002 80994.398438 103.039162 329841.25 109.02845 218215.234375 111.044159 1583451.75 115.039124 39005.746094 127.038918 3147255.25 127.046661 47902.558594 129.054504 15342942.0 145.049286 7699153.0 147.041183 74955.179688 147.064865 14472998.0 147.095734 48044.011719 163.059769 6736062.0 163.070282 128072.078125 165.075607 653239.6875 169.048798 56636.953125 171.065155 279784.9375 181.068985 45894.410156 189.075867 51952.136719 195.064178 73770.734375 199.059662 155888.84375 207.064789 74162.164062 209.080109 57297.996094 211.060684 50539.46875 213.075104 62877.898438 217.070862 70202.34375 225.075058 426471.4375 227.090271 83096.90625 229.070206 89745.460938 231.086075 238687.890625 231.5495 37371.417969 237.075043 941995.4375 243.086243 348905.8125 247.080185 101855.789062 253.069778 77303.242188 255.085617 2594963.25 271.08075 278180.6875 273.096222 4214001.0 273.220367 110249.6875 289.091217 659467.5625 291.106415 375801.09375 301.214203 173908.53125 309.042755 60215.371094 309.117249 8548107.0 309.144196 173541.59375 313.554962 40062.777344 319.225983 1921218.375 319.263855 81188.070312 325.112183 3848154.75 325.141388 70179.0625 377.233185 49461.441406 385.237244 74998.734375 411.250397 97921.109375 417.138092 78962.046875 427.247101 47483.546875 429.261871 101335.3125 435.151581 43150.949219 447.273438 166024.65625 463.265961 85897.507812 465.283783 513753.15625 471.171417 103014.828125 481.27536 199676.265625 559.603638 42691.34375 759.285706 40839.375 1153.577881 44459.382812 1305.296387 47717.882812 END IONS BEGIN IONS PEPMASS=229.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/RESVERATROL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=RESVERATROL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O INCHI="InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428112 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428112 SCANS=510 57.271297 34296.761719 61.329494 20180.21875 79.302406 19142.425781 91.054726 115162.742188 95.049713 50242.492188 96.867287 18674.003906 107.049438 381438.3125 111.044334 167809.078125 119.049294 766516.9375 120.056976 21003.605469 121.028503 33127.023438 123.044212 42960.523438 135.044037 2296341.25 136.051971 28607.662109 138.269592 16487.710938 141.069946 17807.347656 145.065109 72719.40625 150.951035 86647.242188 159.080292 25502.384766 165.069321 47296.945312 168.961121 20861.898438 183.080353 237740.21875 187.075027 46193.164062 193.064667 74548.875 193.088928 17485.480469 201.090424 51329.535156 211.074921 346292.6875 212.079086 25698.748047 228.072861 33898.691406 228.930786 18402.896484 229.039993 48979.863281 229.048416 33238.652344 229.085556 7867431.5 229.160614 33160.046875 242.789032 17600.341797 END IONS BEGIN IONS PEPMASS=288.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/RUTAECARPINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=RUTAECARPINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4 INCHI="InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428113 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428113 SCANS=554 50.401421 1230729.5 60.770584 1315981.5 69.524879 1316729.625 72.027733 4633469.5 74.120003 1365828.75 83.385483 1331355.25 89.597755 1476882.375 96.864029 2036779.5 135.94014 1368303.25 159.273163 1420293.875 215.275482 1504003.125 288.045776 9578399.0 288.060913 6542342.5 288.112732 1380149376.0 288.179199 9455880.0 288.198029 3333553.0 END IONS BEGIN IONS PEPMASS=611.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/RUTIN_TRIHYDRATE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=RUTIN TRIHYDRATE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(O)C(O)C(O)C(OCC2C(O)C(O)C(O)C(OC3=C(C4=CC(O)=C(O)C=C4)OC5=CC(O)=CC(O)=C5C3=O)O2)O1 INCHI="InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428114 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428114 SCANS=519 54.896126 186900.734375 54.975048 242415.640625 57.034275 592217.1875 60.795193 321268.5625 60.797852 266302.28125 61.986771 184090.0 71.045959 251750.203125 71.049889 5741562.0 72.946106 188910.78125 73.029068 237339.5625 81.594002 172528.34375 83.049644 319853.3125 85.028969 10947052.0 85.032883 186769.515625 85.034241 361794.5 85.830658 176803.828125 87.044998 211383.59375 96.868439 269570.75 97.028854 452734.59375 99.04438 268663.03125 109.028572 235321.625 127.03904 895913.5625 129.054779 4886620.0 145.04953 1494852.875 147.064941 1205363.125 152.825928 232716.015625 282.974304 221863.671875 302.978058 712203.0 303.049561 93496592.0 440.308044 217232.90625 462.387512 206134.796875 465.107117 287144.375 519.243164 253697.375 END IONS BEGIN IONS PEPMASS=927.531 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SAIKOSAPONIN_C.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SAIKOSAPONIN C M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C[C@]12[C@]3(C=C[C@@]4([H])[C@]2(CC[C@]5([H])[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)CO[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)C)C)[C@@]9([H])[C@@]([C@H](C1)O)(CCC(C)(C9)C)CO3 INCHI="InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428115 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428115 SCANS=417 129.054688 1780058.875 129.063507 27908.296875 129.06842 22315.691406 133.101196 30717.339844 135.116501 46482.789062 137.13147 19720.375 145.049484 763167.8125 145.061081 29355.232422 145.1008 22062.320312 147.065063 1195024.375 147.074753 14723.396484 147.082077 20907.076172 147.116547 30815.662109 149.132462 178729.875 151.076126 15774.416992 152.143524 14921.90625 153.05452 24260.664062 159.117203 24691.568359 161.132004 63156.878906 163.059982 350707.375 163.148132 90717.414062 165.07576 72475.015625 165.127258 22866.136719 169.048935 18441.560547 171.064667 46132.316406 171.116364 17679.099609 173.044998 23368.126953 173.132538 75470.726562 175.147659 76218.742188 177.163696 84788.109375 179.14241 38052.539062 179.970001 14294.651367 187.148056 317126.25 189.076187 20470.726562 189.163544 501055.84375 191.179062 36440.191406 193.15889 20363.851562 195.064514 20087.636719 199.059662 48017.488281 199.147964 34741.097656 201.163513 187163.375 203.179047 59651.570312 207.06424 19038.716797 207.173813 141751.1875 209.07988 16658.859375 213.16362 165913.421875 215.178787 136372.765625 216.219559 15062.087891 217.159393 17678.660156 217.194931 56004.761719 219.173492 16880.978516 219.740326 16870.322266 221.337387 14270.161133 225.075302 59215.941406 227.179443 216356.453125 229.070419 23605.005859 229.195068 100113.914062 231.086105 47359.496094 231.173889 27431.511719 233.189972 36813.285156 237.075211 170426.859375 237.163651 44074.785156 239.09137 43696.289062 239.179169 35115.652344 241.194611 196887.5625 243.085876 38094.957031 243.210556 245560.1875 244.211456 17751.705078 245.190033 30051.931641 247.205063 231287.140625 247.228363 27514.246094 251.18045 19333.431641 253.195129 71013.445312 255.086166 547250.4375 255.210358 47741.117188 257.101654 33050.339844 259.203278 19411.066406 261.22052 109737.882812 265.194702 54027.609375 267.210632 254978.921875 269.225983 38125.714844 271.207458 18835.238281 273.066284 25056.630859 273.096558 665412.0 273.222046 20070.958984 275.113831 29949.875 279.210632 31850.509766 281.225739 49538.867188 285.220825 58298.191406 289.089752 31820.929688 291.106873 51727.226562 293.122986 94879.796875 293.224731 33813.195312 307.240021 20890.830078 309.117706 989680.875 325.11261 116445.632812 333.257751 19204.154297 347.272247 17500.064453 391.33548 409461.75 392.338593 18608.068359 403.335815 1603664.125 403.391327 35975.710938 404.339386 84577.007812 405.351624 72518.148438 409.345764 49729.363281 421.229736 51691.6875 421.346191 7911374.5 421.46524 63316.464844 422.349518 294910.25 423.361694 209516.78125 439.267487 22229.660156 439.356903 1322130.875 440.359161 52479.742188 565.387207 22355.058594 567.405273 48712.832031 571.407288 38052.226562 583.305481 21160.234375 583.399841 677469.875 584.399597 87186.789062 585.416077 126230.5 601.409363 421244.84375 602.417114 29469.238281 729.452942 33524.683594 745.453674 277812.625 746.458435 38477.539062 747.469116 115922.273438 755.40979 16068.992188 763.458069 110524.34375 764.468872 21768.285156 891.509277 86524.445312 909.520691 271437.46875 1303.874756 19664.365234 END IONS BEGIN IONS PEPMASS=909.52 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SAIKOSAPONIN_C.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SAIKOSAPONIN C M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C[C@]12[C@]3(C=C[C@@]4([H])[C@]2(CC[C@]5([H])[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)CO[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)C)C)[C@@]9([H])[C@@]([C@H](C1)O)(CCC(C)(C9)C)CO3 INCHI="InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/m0/s1" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428116 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428116 SCANS=492 69.03421 39926.183594 69.499908 20728.199219 71.045883 28614.140625 71.04985 923471.625 75.044731 178147.921875 81.070488 74427.875 83.049637 207489.28125 85.028938 2765181.75 87.04451 63118.039062 91.03894 19665.628906 93.07032 35243.011719 95.085938 188554.40625 96.866913 25372.304688 97.028847 161207.375 97.101624 29925.640625 99.044327 47060.316406 101.058884 37344.894531 103.039299 80238.0 105.070244 22140.0625 107.08577 75729.15625 109.028488 51084.679688 109.101448 90343.898438 111.044266 295342.78125 119.085625 83768.015625 121.101402 51266.996094 123.116722 68179.546875 127.039032 358553.71875 129.054657 2428016.25 133.101013 73315.359375 135.116547 141156.6875 137.132294 40034.949219 145.049332 633111.875 145.100784 52422.101562 147.065033 1706651.5 147.082153 27904.644531 147.117264 91577.078125 147.126831 20031.027344 149.132492 83480.71875 157.100555 34821.632812 159.116394 54634.699219 161.132339 57760.820312 163.060059 265198.8125 163.147873 67124.9375 165.075897 51123.691406 171.116638 37695.136719 173.132614 60191.582031 175.148193 125213.078125 177.16394 64039.816406 179.142822 58940.734375 185.131653 28075.384766 187.148148 115726.320312 189.163528 1817028.0 191.179047 64014.183594 193.158035 66034.460938 199.059479 22325.083984 199.147629 53619.710938 201.163757 212993.328125 203.178833 115763.820312 205.157867 36608.464844 207.155762 34915.113281 207.174088 318593.96875 213.163834 76975.570312 215.179565 220832.921875 217.158386 53487.328125 217.195465 44027.65625 219.17392 118504.367188 225.075043 36662.421875 225.162994 29145.259766 227.179062 128285.984375 229.194443 67669.71875 231.174988 63760.195312 233.189575 195529.90625 237.076126 61501.550781 241.195221 71651.109375 243.085709 32695.171875 243.210724 86115.9375 245.189194 98923.742188 247.205475 41491.847656 251.179367 33451.070312 253.194672 71963.039062 255.086029 244712.578125 255.210281 61877.03125 259.205353 86971.359375 261.219879 39116.339844 265.195312 29248.109375 267.209991 149498.90625 269.225159 166798.015625 271.080383 22506.125 271.208771 19528.113281 273.096497 201326.890625 273.221924 20607.039062 279.209534 42484.074219 281.226166 56049.257812 283.205139 58219.929688 285.220764 393823.5 287.236053 194052.421875 291.108002 25048.816406 293.225494 32448.769531 297.220276 51181.367188 299.236786 97458.171875 309.117371 209895.609375 311.233459 31515.054688 325.250793 27961.291016 333.20752 39169.164062 351.21637 42472.667969 358.180054 19753.478516 369.226959 55041.324219 391.334381 52806.40625 394.424866 20528.578125 403.281555 29397.005859 403.335449 506855.21875 405.350372 32205.689453 409.34436 62357.609375 421.346008 3008943.0 423.360016 63187.984375 437.341187 24302.34375 439.356689 581713.5 549.393677 38113.414062 565.393372 27860.865234 567.405762 100081.773438 571.396545 22762.708984 583.398071 120796.625 601.410461 65617.0625 711.455261 29557.585938 729.451172 30701.046875 745.446655 112955.734375 747.469238 33175.742188 805.042847 24325.611328 891.496338 50889.210938 909.52063 454470.25 END IONS BEGIN IONS PEPMASS=287.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SAKURANETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SAKURANETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O INCHI="InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428117 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428117 SCANS=501 61.011372 121220.453125 63.697708 118077.054688 71.772438 185811.078125 79.02166 287243.59375 85.785423 111595.398438 95.594543 110640.703125 96.864586 133565.4375 99.044449 131817.484375 107.049438 167728.328125 145.141602 126405.335938 147.032013 260287.015625 147.0439 7763549.5 149.114288 125275.585938 165.054535 186408.296875 167.033691 15245358.0 174.879196 108670.34375 185.043915 982566.625 189.053864 237983.140625 193.049774 293075.65625 199.890778 115801.578125 206.529678 118190.890625 245.079071 135346.484375 287.090881 53177136.0 287.15625 366282.3125 305.316376 143146.78125 END IONS BEGIN IONS PEPMASS=309.094 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SALICIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SALICIN M+Na PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O INCHI="InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428118 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428118 SCANS=599 62.372166 51967.207031 77.273293 146230.28125 90.731888 47497.691406 96.866302 58691.503906 109.075882 68767.171875 118.056412 52505.714844 147.041656 426040.78125 152.943893 60149.816406 185.041656 745264.875 230.959488 73665.90625 240.231537 75295.179688 241.234909 427832.4375 248.502136 51177.835938 263.920319 53149.335938 279.082703 68640.382812 309.093781 31907382.0 309.167236 212425.234375 309.272369 244330.171875 329.630035 69041.21875 END IONS BEGIN IONS PEPMASS=573.218 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SALICIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SALICIN 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O INCHI="InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428119 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428119 SCANS=507 58.92337 49670.285156 60.77277 109059.695312 69.378403 54598.8125 79.054695 87921.1875 85.028915 66512.320312 97.028641 65582.742188 107.049377 14530378.0 109.394836 46323.480469 119.049377 121365.804688 137.019867 46483.980469 145.049927 88837.9375 157.457779 45474.324219 197.263931 51065.523438 213.090561 2192167.5 213.11113 108875.78125 END IONS BEGIN IONS PEPMASS=273.258 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SCLAREOL_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SCLAREOL2 M-2H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C INCHI="InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428120 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428120 SCANS=527 53.003815 685941.0 55.05518 955306.3125 57.070786 1311145.125 67.055008 696117.4375 69.07061 6323887.0 71.086273 1029485.25 81.070427 8254651.5 83.086105 3271486.0 91.568672 578524.3125 93.070412 1329087.75 95.080093 1011469.8125 95.085869 9685150.0 97.101654 4576526.0 105.07003 1231853.75 106.861427 601911.9375 107.085884 4005621.25 108.999359 638991.8125 109.101448 17945986.0 111.117043 5557256.5 111.461006 855687.75 113.57637 655474.5 119.085541 1789686.5 121.101372 5561977.0 123.117027 8270910.0 125.132362 1075863.75 133.100998 1320086.0 133.630356 676352.125 135.116714 10430214.0 137.132248 8165511.0 147.116104 1506014.125 149.120178 1096288.125 149.132416 38369336.0 149.144699 1008220.0 151.148071 2334511.25 161.132477 3740467.25 163.147964 84038080.0 165.163452 2352098.75 167.25528 577021.9375 175.148132 5468396.0 177.163559 11273659.0 189.163727 6429422.0 191.161728 1174578.0 191.17926 22764464.0 203.179398 9716413.0 217.194748 12591756.0 231.211166 1401369.5 273.257324 78000408.0 END IONS BEGIN IONS PEPMASS=617.55 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SCLAREOL_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SCLAREOL2 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C INCHI="InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428121 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428121 SCANS=509 52.404778 88824.328125 61.627068 163682.140625 62.279873 78422.476562 67.88945 86285.664062 69.0709 92979.054688 72.74942 81357.554688 81.07045 310648.875 83.086075 101699.851562 90.398308 79591.671875 95.085983 296977.59375 97.101349 127804.726562 99.569405 85896.875 109.101555 657254.875 120.049683 97360.210938 121.101395 110222.453125 123.116989 352719.84375 127.755051 99748.195312 135.116409 211360.9375 137.132095 124077.875 149.132309 1461706.625 162.642746 90845.367188 163.147949 2494595.0 165.163467 120287.453125 175.148285 195484.015625 177.162979 477728.65625 179.086868 83167.757812 188.314575 100157.710938 189.163406 222871.0625 191.179291 1765788.5 203.179214 452153.09375 217.195557 1029259.5 231.211243 124131.5 273.257385 12832462.0 315.473328 98888.53125 521.073242 103490.953125 END IONS BEGIN IONS PEPMASS=304.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SCOPOLAMINE_HYDROBROMIDE_TRIHYDRATE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SCOPOLAMINE HYDROBROMIDE TRIHYDRATE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2CC(OC(C(C3=CC=CC=C3)CO)=O)CC1C4C2O4 INCHI="InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428122 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428122 SCANS=626 71.533577 4339625.0 75.921677 4259322.0 79.054924 13827635.0 80.734535 4911708.5 82.065536 12517289.0 83.049667 6240353.5 85.374405 4739350.5 94.065804 5021534.5 98.060234 56495032.0 103.054268 24199474.0 110.096588 82983072.0 115.091782 4101927.75 120.080399 5145883.0 121.064812 309310944.0 138.091095 981624320.0 138.113129 7114861.5 147.179001 4454097.0 156.101669 1032893888.0 157.345291 4287018.0 256.832672 4836458.0 286.142792 7870777.0 304.081146 7382284.5 304.153564 1286818560.0 END IONS BEGIN IONS PEPMASS=193.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SCOPOLETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SCOPOLETIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O INCHI="InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428123 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428123 SCANS=489 58.901894 114898.554688 60.308151 195715.546875 60.310722 143836.765625 90.178703 103036.117188 96.863663 237655.828125 96.868843 138288.765625 114.468506 123772.59375 122.11039 127152.515625 124.008652 137418.921875 133.02829 1157925.625 137.059311 139950.59375 149.05925 153833.578125 161.025253 137343.96875 165.05365 444064.375 178.02533 427063.46875 193.012604 578749.4375 193.021164 310793.21875 193.049332 83545008.0 193.086151 548820.9375 193.095993 202697.515625 194.446106 114263.570312 214.430481 150565.0 END IONS BEGIN IONS PEPMASS=483.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SILYBIN_A_and_B.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SILYBIN (A and B) M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O INCHI="InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428124 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428124 SCANS=507 51.131554 35781.074219 54.129948 30992.078125 61.630318 38667.003906 75.041061 29475.457031 85.624397 35397.261719 93.420189 30120.076172 94.811531 31436.568359 116.079124 30548.623047 119.049026 96066.796875 121.849335 35733.898438 123.044197 100624.078125 127.038986 65860.585938 131.049194 1396871.75 133.028534 84790.34375 133.064682 39256.890625 135.043549 97527.929688 137.059647 927167.625 147.043945 469688.65625 149.023376 487857.90625 149.05954 131726.4375 150.067459 75792.03125 151.075394 107208.671875 152.083313 48480.796875 153.018188 2736753.25 153.028305 40122.417969 153.052048 41958.902344 161.05928 324207.84375 162.067459 921129.4375 163.075195 1567492.25 165.054642 194579.0625 165.440475 32830.152344 167.033707 327801.4375 172.358002 31534.328125 177.017914 66679.265625 177.05452 406959.125 178.061874 47224.503906 179.033371 35219.554688 179.069839 182669.0 180.077774 320683.15625 195.028656 1400180.0 195.06572 43330.304688 203.033218 118261.390625 213.053741 107787.515625 215.035614 44884.464844 229.049408 195973.625 239.069519 69012.007812 241.04921 264495.28125 241.085983 65504.84375 242.058807 41226.882812 251.069962 171003.078125 257.044098 561802.875 269.045227 54508.726562 269.078125 80946.171875 270.088043 97304.304688 271.095886 402549.5 281.079102 60844.019531 283.059509 305680.28125 283.095917 547499.0 285.03891 161509.609375 287.054932 89546.742188 295.060059 195408.171875 299.057129 42934.570312 301.106079 202812.109375 309.074646 86193.226562 311.054504 384796.40625 313.070343 92990.171875 315.049133 100819.648438 323.055084 111270.796875 327.087982 36929.65625 329.06485 102436.898438 331.320282 40088.15625 341.064728 117259.265625 351.083832 43376.71875 363.084839 77596.875 379.115021 98178.671875 387.085846 159874.765625 391.116028 138452.359375 397.106689 33760.984375 407.111206 539425.125 409.128967 129710.507812 415.078888 122931.335938 417.096893 63859.046875 419.112061 844895.875 423.105286 37598.46875 429.096924 53739.363281 433.091156 826450.8125 435.107239 631152.5625 436.112701 58843.175781 437.123322 874495.25 447.106964 222539.53125 465.118164 194956.671875 465.173096 35148.601562 END IONS BEGIN IONS PEPMASS=330.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SINOMENINE_HYDROCHLORIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SINOMENINE HYDROCHLORIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1CCC23CC(C(OC)=CC2C1CC4=C3C(O)=C(OC)C=C4)=O INCHI="InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428125 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428125 SCANS=608 52.599789 4797833.5 55.640182 4392258.5 58.06599 47847624.0 72.816223 4594765.0 73.337112 3837790.25 82.226601 4684065.5 82.542068 18534122.0 88.656075 4250127.0 95.004501 3981037.25 100.376305 5114093.5 112.778442 4337699.0 137.059708 6446129.5 141.283417 4659835.5 151.075027 11437969.0 160.364761 4968741.5 181.065506 7497906.5 195.079575 7736280.5 205.379868 4536945.0 208.678467 4977521.5 213.090439 19838466.0 221.740585 4385976.5 223.074631 26752124.0 224.61525 4387890.5 227.107101 5058823.0 239.069824 30047738.0 241.086014 26949480.0 242.118958 6629744.5 245.118423 5211366.5 255.101044 19979806.0 270.150146 8293059.5 271.095947 8602104.0 273.110931 10388197.0 287.198303 4953740.0 330.087708 24310544.0 330.104919 17324842.0 330.169647 3297371648.0 330.250702 23630434.0 330.27475 8617652.0 END IONS BEGIN IONS PEPMASS=659.333 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SINOMENINE_HYDROCHLORIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SINOMENINE HYDROCHLORIDE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1CCC23CC(C(OC)=CC2C1CC4=C3C(O)=C(OC)C=C4)=O INCHI="InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428126 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428126 SCANS=580 50.041237 405309.65625 50.166027 401260.5625 59.930946 2204086.5 61.421059 501372.9375 67.585457 452363.65625 80.770241 531429.0 82.541985 1700182.5 86.502663 480655.8125 96.865356 893418.6875 196.052765 529079.5 304.943329 498055.3125 330.087769 2583503.25 330.104736 2379126.0 330.169525 387267776.0 330.234985 1994859.75 330.251923 2927954.25 542.550903 572950.25 END IONS BEGIN IONS PEPMASS=319.227 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/STEVIOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=STEVIOL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O INCHI="InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428127 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428127 SCANS=417 52.273399 7625.921387 58.203987 8866.229492 59.05006 39606.722656 61.607586 13262.030273 62.634407 8558.053711 74.31147 9009.378906 75.92157 8199.168945 81.070602 21340.978516 83.08596 10564.460938 93.856766 9008.191406 95.085686 49691.828125 97.064903 10051.12793 107.0858 40982.210938 109.101448 95075.570312 119.086113 21738.878906 121.101227 76632.117188 122.148598 8383.361328 123.116745 22552.705078 125.0961 27944.25 127.112282 9048.03125 131.085175 13146.720703 133.101166 25811.882812 135.117111 49842.675781 139.111404 64102.953125 145.101166 22447.808594 147.116547 41244.714844 149.132401 37451.589844 153.127167 18433.552734 159.116348 23766.287109 161.132141 10430.023438 162.973343 127423.265625 163.111801 19694.605469 165.127411 164651.53125 169.637161 9740.115234 173.118423 8142.078125 173.132278 41071.28125 177.127045 38006.707031 179.10614 11065.895508 180.983948 96722.335938 185.132324 11324.114258 191.142944 88457.273438 193.122147 69338.273438 199.147354 25310.958984 203.142609 18274.365234 213.163589 22024.804688 215.17836 21902.214844 227.178879 32404.548828 229.193893 16833.189453 231.210632 26296.261719 240.987488 27975.15625 241.194061 32176.929688 243.172363 13623.700195 255.210495 464415.09375 259.205444 57155.792969 261.184174 22460.105469 265.194336 14478.820312 273.220917 1131664.375 283.205383 198111.109375 301.21582 744249.5625 319.226288 1933056.375 337.240448 16390.601562 END IONS BEGIN IONS PEPMASS=637.446 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/STEVIOL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=STEVIOL 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O)O INCHI="InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428128 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428128 SCANS=483 50.774723 26316.396484 60.971352 42209.109375 63.673622 23537.748047 79.806137 44712.671875 81.070389 26298.849609 94.62175 29174.191406 95.085686 51609.980469 107.086258 27562.707031 109.101341 65557.226562 111.059563 25062.650391 119.085785 44607.832031 121.10112 225578.921875 123.116982 40779.40625 131.863892 30394.804688 133.101074 39577.039062 138.702408 26820.615234 139.110794 33138.789062 144.360565 24459.701172 147.11644 39043.628906 149.132446 43014.203125 154.750885 27570.755859 165.127243 154183.328125 177.126862 45973.132812 179.1064 45983.25 191.142975 72955.773438 193.121613 80033.875 197.456345 29484.275391 199.147171 27584.535156 207.137543 55178.152344 229.193604 29819.492188 255.210098 485478.375 259.204742 57467.226562 273.220703 2254460.0 273.252167 35877.152344 274.154816 26196.679688 283.205139 144734.84375 301.215485 1227800.125 315.80896 34567.488281 319.226105 11771404.0 319.302887 66821.53125 337.236298 77687.617188 338.005676 34476.925781 360.253967 37794.730469 431.54892 32030.023438 455.275574 30112.568359 514.583313 29427.769531 581.239746 49820.996094 END IONS BEGIN IONS PEPMASS=643.332 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/STEVIOLBIOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=STEVIOLBIOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)O INCHI="InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428129 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428129 SCANS=420 61.029255 7714.524902 61.332962 7907.239258 69.03405 8683.78418 70.215309 6919.378418 72.563255 6661.859863 82.180717 6694.239746 82.57296 7244.783203 85.028946 306627.3125 91.039368 26392.941406 92.503258 6996.754395 97.028786 56108.082031 104.919792 6625.524414 109.028496 25080.982422 117.447105 6513.852539 121.101479 8313.400391 127.039062 142375.296875 138.132706 6230.499512 145.049438 393052.21875 145.061066 15247.181641 163.059906 174049.3125 201.938538 7419.006348 255.21048 20597.152344 273.221008 50638.753906 301.21582 69532.4375 307.650909 7520.682129 319.226318 574630.0 323.310364 7586.527832 397.238495 9499.864258 415.249054 13157.091797 427.246124 12110.681641 462.453949 6942.334961 481.281128 18518.617188 514.61676 7015.501465 531.108521 7185.094727 END IONS BEGIN IONS PEPMASS=805.385 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/STEVIOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=STEVIOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O INCHI="InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428130 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428130 SCANS=507 57.730236 41913.167969 58.863567 43790.40625 60.233215 90051.023438 60.235886 83589.796875 61.02914 91439.734375 61.570625 42756.976562 69.034279 71815.546875 73.028961 41493.34375 85.023621 104460.90625 85.0289 2756307.25 91.039444 277381.5 96.867706 66387.101562 97.028732 448244.5625 109.028778 66959.132812 109.906334 41680.617188 121.101158 77666.164062 127.038948 1328997.0 145.049423 5015683.5 148.029724 46107.636719 148.863419 54084.277344 163.059875 3621322.5 193.123596 58150.730469 250.043274 44108.605469 255.210815 169699.625 256.716705 56675.234375 271.081543 72489.15625 273.221039 357643.375 289.091309 85990.554688 301.215607 360150.5625 319.226257 5001875.0 325.112061 420704.5 571.872375 52722.007812 720.09967 45630.703125 END IONS BEGIN IONS PEPMASS=447.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SWERTISIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SWERTISIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O INCHI="InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428131 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428131 SCANS=658 51.58955 251303.234375 60.776814 690784.8125 89.241692 278429.78125 96.86779 388188.46875 100.696945 313609.0625 105.668152 311788.5 113.958786 291920.40625 134.575531 317338.625 242.411423 329773.34375 272.621735 349961.40625 285.075195 725810.9375 297.075104 53892604.0 311.054291 400775.6875 323.091095 1032486.5 327.044983 399738.1875 327.085632 23367932.0 337.10614 5069115.5 347.09375 466811.96875 351.08551 30649194.0 363.085754 4173524.5 365.101196 3898861.5 375.085999 8053764.0 381.096222 11272983.0 381.145813 469709.5625 393.043396 621574.8125 393.096039 19214052.0 411.050537 319064.53125 411.106659 18537054.0 411.164154 472147.5 429.117737 3055836.25 429.618683 339630.125 446.40686 327896.21875 END IONS BEGIN IONS PEPMASS=168.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SYNEPHRINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SYNEPHRINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CNCC(C1=CC=C(C=C1)O)O INCHI="InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428132 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428132 SCANS=597 57.058155 3317476.75 59.085972 1661579.5 61.804771 1775955.625 91.054604 37073076.0 99.011772 3478004.5 107.048561 10189004.0 108.016502 13672681.0 108.517433 2706124.25 109.064949 7896262.5 119.049187 71333968.0 121.064827 25915252.0 121.501297 6220128.0 129.012543 13502431.0 129.514252 2120653.0 130.506165 26273352.0 131.006927 2688854.75 132.080154 9357030.0 135.067657 42004504.0 138.017914 59050084.0 138.026138 1315013.125 138.518814 9375299.0 140.965591 1983799.25 150.065903 12988060.0 150.071457 13348789.0 150.091049 2173615360.0 150.111145 10093219.0 150.116302 16206822.0 150.12291 5014323.0 168.101227 2509804.25 187.888611 2085008.0 END IONS BEGIN IONS PEPMASS=150.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/SYNEPHRINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SYNEPHRINE M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CNCC(C1=CC=C(C=C1)O)O INCHI="InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428133 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428133 SCANS=602 56.050354 3865831.0 57.058079 5015828.5 61.434471 4322154.0 82.010765 2843476.0 91.054626 113236352.0 93.070267 3656055.5 96.568436 3020188.75 107.049103 19177630.0 109.064957 30158818.0 117.05751 9510076.0 119.049179 175768256.0 121.06485 64669556.0 122.096344 3600633.5 132.080627 16636994.0 135.057098 4996439.5 135.067673 136003952.0 147.197556 3357235.25 150.065994 12241562.0 150.071625 9283130.0 150.09108 2061069568.0 150.115891 12869285.0 END IONS BEGIN IONS PEPMASS=623.312 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TETRANDRINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TETRANDRINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC INCHI="InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428134 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428134 SCANS=597 53.335175 744992.375 58.066002 876124.9375 60.089367 1141015.625 60.092228 2165532.0 64.474373 1838091.875 65.807587 1466762.0 69.252892 9431818.0 69.257133 36421296.0 72.321686 720088.8125 96.862335 996298.3125 96.867851 1453497.875 104.434563 676660.5 106.608749 713915.9375 110.211983 650152.0 155.824753 3888521.25 174.091141 1726599.5 175.075378 1010182.3125 176.106949 5083415.5 190.086197 1617103.375 191.094193 2092223.0 192.101562 5427478.0 219.124573 946242.6875 294.126495 1386754.5 381.181091 6657846.0 396.204346 2795402.25 400.189056 1304095.875 548.241577 2343674.0 549.228638 1804247.0 560.243408 2562034.0 561.232544 2203354.75 565.246033 1158097.25 580.269409 32786704.0 591.284973 3632217.0 592.193298 666625.6875 592.269348 31063996.0 594.281677 2387350.5 608.284912 1898637.5 623.098633 4294442.0 623.312195 692561216.0 623.477966 2860862.0 623.525574 4242934.5 652.135132 876591.6875 END IONS BEGIN IONS PEPMASS=175.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/THEANINE_L.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="THEANINE, L" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCNC(=O)CCC(C(=O)O)N INCHI="InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428135 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428135 SCANS=603 56.050152 1190317.625 58.572464 878684.5 61.272804 1783243.875 84.03968 2100507.25 84.044868 53617516.0 84.050148 1470836.125 102.055237 2992843.25 111.0923 1569456.875 112.075745 1238881.625 128.45755 914785.4375 129.102173 95934072.0 130.042511 1256253.125 130.049774 58244556.0 130.059906 1705890.125 130.086197 3095798.75 136.657791 1099985.125 157.097351 2096409.25 158.080902 279312608.0 166.915955 1019255.9375 175.085373 1445990.5 175.107452 100256160.0 177.062424 1056817.875 END IONS BEGIN IONS PEPMASS=181.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/THEOPHYLLINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=THEOPHYLLINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CN1C2=C(C(=O)N(C1=O)C)NC=N2 INCHI="InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428136 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428136 SCANS=549 51.38884 735994.0625 53.062622 923797.8125 60.557995 1093742.875 60.560635 1725647.5 69.124184 704421.0625 80.474243 752940.875 85.259613 775377.6875 96.055901 938576.75 96.86412 875196.5 101.003662 2952946.25 102.999023 961942.5625 105.132568 843395.5625 119.768471 948644.5 124.050568 30186198.0 137.082321 2483934.0 181.071823 524185472.0 181.104507 2643641.75 END IONS BEGIN IONS PEPMASS=595.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TILIROSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TILIROSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428137 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428137 SCANS=513 54.169765 238801.765625 61.629185 252244.015625 69.034119 359876.21875 74.68409 249321.71875 81.034073 1091203.875 85.029099 271643.8125 96.866165 336196.15625 97.028648 263815.25 109.028641 1404789.375 119.049225 1444247.125 127.039185 932877.0625 147.013092 328523.0625 147.019699 594692.75 147.043961 109861792.0 165.054581 5731989.0 287.029114 341818.90625 287.054596 25445166.0 291.085724 9872119.0 309.096985 1630861.625 359.669067 327593.34375 397.271332 253127.40625 437.250275 287185.28125 END IONS BEGIN IONS PEPMASS=1189.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TILIROSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TILIROSIDE 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O INCHI="InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428138 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428138 SCANS=498 85.028778 25506.716797 91.054802 267543.8125 93.616631 17111.839844 97.028862 38898.445312 109.028595 74481.148438 119.049316 497397.28125 127.038948 95120.0625 147.02002 104025.742188 147.043961 15588675.0 147.062927 31066.923828 147.068451 109274.59375 147.082092 25779.929688 165.040329 32095.835938 165.054581 976781.0 184.234116 18315.537109 185.605591 17187.509766 222.334473 16626.429688 249.0737 29437.603516 277.44696 14159.251953 287.054626 3989226.5 287.462311 16173.620117 291.085907 1754395.375 309.060394 34715.339844 309.096619 958310.6875 329.065796 30707.154297 352.888824 16583.046875 410.974304 17546.933594 1202.295288 20302.853516 END IONS BEGIN IONS PEPMASS=1034.55 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TOMATINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TOMATINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1 INCHI="InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428139 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428139 SCANS=554 145.049332 30913398.0 163.059601 22124862.0 186.055161 4845520.0 241.070938 5520211.0 255.210205 17743116.0 258.631073 18047092.0 259.079376 6233717.5 273.221222 27939174.0 284.366119 4726415.0 295.102081 16946632.0 315.702637 4712917.0 325.111664 7845645.5 398.341705 42432100.0 416.351624 181860464.0 435.273804 18066226.0 578.403625 60959284.0 710.447327 8399549.0 737.523315 4943421.5 740.461731 7395797.0 872.503296 20050530.0 902.512085 21397470.0 1016.543823 39625060.0 1032.528442 7472075.0 1033.557739 10639549.0 1034.097778 39047140.0 1034.552734 5789763072.0 1034.904907 25493442.0 1035.011719 36831680.0 1035.543945 80751472.0 1116.316528 5505734.5 1489.801025 6840343.0 1822.920532 6553449.0 END IONS BEGIN IONS PEPMASS=331.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TRICIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRICIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O INCHI="InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428140 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428140 SCANS=663 61.295925 630335.8125 63.309155 493729.0625 69.377617 503795.5625 71.387703 449004.75 82.76963 1830716.25 115.440063 537885.625 282.994629 585645.1875 315.04895 2606918.0 316.058044 4058767.75 330.997803 2666400.75 331.015381 2200355.5 331.08075 374726336.0 331.143768 1211390.75 331.163269 3174418.5 END IONS BEGIN IONS PEPMASS=447.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TRIFOLIRHIZIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRIFOLIRHIZIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6 INCHI="InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428141 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428141 SCANS=514 52.885223 48138.300781 57.359566 41672.09375 58.399342 44312.511719 65.225861 45886.699219 97.215111 47818.628906 123.044136 4438463.5 126.347847 49804.003906 140.340668 53017.550781 147.043488 270965.6875 148.052048 65202.574219 151.038788 4394129.0 163.039032 172240.90625 165.054642 448253.6875 171.784103 51749.769531 174.585358 47593.179688 175.038773 1205220.125 189.054153 209442.828125 191.996201 43449.101562 214.41597 43516.316406 219.064682 239520.328125 231.064377 84712.398438 249.075302 80684.0625 255.065155 138756.203125 284.067963 330156.53125 285.07428 4368073.0 297.07724 55334.082031 327.086395 56945.773438 351.08606 54563.175781 473.611633 45544.402344 END IONS BEGIN IONS PEPMASS=138.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TRIGONELLINE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRIGONELLINE2 M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-] INCHI="InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428142 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428142 SCANS=590 58.937984 2500280.75 61.646683 2952723.75 65.039551 2593897.25 79.041969 2745365.5 79.472435 2572143.75 92.049881 19521724.0 94.06559 38005936.0 96.044533 4244374.0 96.491722 2401794.5 97.486481 3038112.5 98.669914 2376659.5 110.060257 19854872.0 138.026566 4864205.5 138.032898 17400796.0 138.036987 11221637.0 138.054871 2175134464.0 138.072372 13449533.0 138.076981 14379897.0 138.083176 5552240.0 END IONS BEGIN IONS PEPMASS=275.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TRIGONELLINE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRIGONELLINE2 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-] INCHI="InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428143 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428143 SCANS=587 58.941849 134303.078125 60.801456 227420.0625 67.217041 134726.59375 73.790192 143318.28125 94.065582 7421055.0 96.86528 228481.1875 133.668411 126412.375 138.032791 549233.8125 138.036926 287721.53125 138.054901 70742040.0 138.076813 492114.6875 152.070694 2155787.75 162.075668 144233.296875 187.122742 1276278.625 224.472198 140109.40625 231.112564 317607.78125 266.435577 123070.960938 275.233002 365188.28125 END IONS BEGIN IONS PEPMASS=376.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TUBEROSTEMONINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TUBEROSTEMONINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C INCHI="InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428144 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428144 SCANS=585 52.759491 1269284.375 52.869881 1202920.625 54.018318 1283517.5 61.648895 1378562.25 74.31691 1202933.25 93.124695 1382821.125 94.060936 4640250.5 96.866135 2024191.625 129.161819 1266104.75 162.479813 1226295.5 166.032959 1459025.875 190.758179 1288233.875 200.931778 1349546.5 216.817184 1513128.0 376.146759 7101393.0 376.247772 993688896.0 376.347046 7017542.0 END IONS BEGIN IONS PEPMASS=771.234 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/TYPHANEOSIDE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TYPHANEOSIDE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O INCHI="InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428145 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428145 SCANS=507 57.03437 300183.53125 60.774113 254633.109375 69.034172 266354.78125 71.049828 3656741.75 73.028992 410623.21875 75.044701 292111.1875 75.783318 107877.664062 79.265663 348813.8125 82.163803 119567.6875 82.425987 117662.421875 83.049591 514348.625 85.023598 216271.46875 85.028915 7485609.0 85.033249 185115.40625 87.044678 190358.546875 91.049911 111779.265625 95.04953 161934.75 96.866135 217639.21875 97.028755 334409.21875 107.244873 118971.640625 111.044449 864169.625 113.060043 206023.15625 115.701958 133151.140625 117.054695 452054.34375 127.038734 714796.375 129.054581 4152621.75 145.049408 874825.75 147.064865 1681971.375 153.054413 625261.375 163.059708 632487.4375 171.065002 341132.625 239.09079 572064.75 275.109192 163523.640625 287.688843 153529.4375 316.989166 422436.15625 317.065094 71897128.0 328.591431 146775.046875 359.075378 350694.6875 424.413757 131873.609375 427.101013 336190.84375 445.114227 141798.265625 461.182434 139428.921875 479.120483 314180.59375 488.597198 149053.359375 591.72821 131595.65625 622.847656 162830.59375 698.817383 148724.8125 END IONS BEGIN IONS PEPMASS=457.368 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/URSOLIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=URSOLIC ACID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O INCHI="InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428146 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428146 SCANS=419 60.975422 11820.450195 60.978336 9486.24707 95.086014 91149.921875 107.085762 16070.019531 109.101601 42864.757812 119.085579 16715.337891 121.101677 36776.046875 123.11657 9302.535156 130.669861 7806.399414 133.100937 18599.777344 135.116669 37762.78125 137.132065 12622.037109 147.116547 13136.612305 149.132126 36498.613281 161.131729 13387.181641 163.147934 136148.3125 175.148239 20035.117188 177.163361 67487.09375 177.538284 9524.755859 179.142471 17701.970703 183.246887 7859.676758 187.147614 28259.898438 189.163254 52143.3125 191.179321 171939.171875 201.162979 13470.78125 203.179306 211701.09375 205.194916 74616.265625 207.17392 28109.896484 217.194931 35067.578125 219.21048 11762.899414 221.189514 25621.333984 231.175919 8773.167969 231.210541 84366.242188 233.189728 14545.27832 233.224838 10110.490234 235.16922 20036.419922 240.048599 7874.647949 240.232666 16482.111328 247.168869 15885.694336 247.204056 9362.167969 249.184677 34779.527344 297.257477 82757.796875 315.268768 56209.597656 341.281982 21087.171875 342.549286 8083.01709 393.350647 74980.945312 406.844604 8189.384766 411.361511 784665.25 439.360077 38159.089844 END IONS BEGIN IONS PEPMASS=439.357 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/URSOLIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=URSOLIC ACID M-H2O+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O INCHI="InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428147 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428147 SCANS=417 53.454544 10102.960938 56.313293 9465.389648 56.351116 9520.875 69.070694 18782.238281 69.429306 8875.728516 81.070518 39230.226562 83.085945 12196.245117 83.995445 9261.099609 93.070076 14373.386719 95.085953 213931.265625 95.091927 10522.041992 96.725075 9793.384766 97.101387 10307.324219 107.085472 48831.011719 107.325089 9148.371094 109.101425 146423.328125 119.085701 91850.773438 121.101311 119189.53125 123.117119 68654.3125 133.100998 81418.546875 135.116806 105289.429688 137.132385 31168.630859 139.075089 11821.705078 147.116837 76587.78125 149.132462 88944.859375 153.090836 40153.472656 161.132248 39210.324219 163.148117 215387.96875 164.843307 9403.944336 165.090805 13274.148438 167.106644 32439.580078 173.133621 10937.700195 175.148376 61834.882812 177.163895 119130.585938 179.106033 16242.323242 179.180603 13687.439453 187.148392 27895.855469 189.163574 313534.3125 191.17923 1491946.0 193.121689 24929.335938 201.163651 57830.46875 203.179352 1069100.625 203.207016 15798.761719 205.194946 496690.4375 205.214951 13763.650391 207.173035 22896.042969 215.179352 35179.433594 217.159851 10301.40918 217.194672 164702.0 219.21048 11081.808594 221.189789 84044.796875 223.168243 11970.568359 229.159424 12115.151367 229.194534 31064.902344 231.174881 54375.707031 231.211029 82114.054688 235.168839 92303.53125 243.209763 27469.412109 245.225708 41935.511719 247.168976 80534.304688 249.158401 13481.629883 249.184601 461510.96875 261.184723 68364.882812 269.226135 13464.649414 275.199219 11755.177734 277.218231 13722.117188 297.25769 23320.423828 315.232849 15203.959961 334.281952 10641.34375 351.305878 12937.016602 393.352051 130817.554688 421.342834 15829.470703 439.357483 257314.375 END IONS BEGIN IONS PEPMASS=235.169 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/VALERENIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VALERENIC ACID M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O INCHI="InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428148 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428148 SCANS=420 61.011669 13571.40625 61.324783 7922.354004 62.019257 7284.161621 67.055222 12384.798828 69.034508 8758.12207 79.022118 10163.972656 81.070427 121051.984375 83.086159 15916.756836 87.044563 33541.597656 88.362495 6831.0625 91.054985 7106.870117 93.070396 38661.539062 95.050423 10933.585938 95.085976 150982.78125 97.065338 11628.84668 97.101807 14744.574219 105.070038 42112.792969 107.085785 187052.453125 107.092926 6319.814453 109.065018 39975.585938 109.101341 88389.976562 109.107384 7674.226074 110.163216 6831.322754 111.080925 22913.917969 113.060005 11552.104492 117.781013 5822.548828 119.085709 94255.039062 121.06517 12890.12207 121.101227 90100.03125 123.080421 33451.691406 123.117393 27738.060547 125.059662 15090.232422 125.096779 8382.888672 133.101135 91128.453125 135.080704 15059.279297 135.11676 38091.007812 137.095932 10109.004883 139.075165 43474.515625 143.085663 21689.732422 145.101242 14911.166992 147.080795 18498.996094 147.116623 105698.625 149.09642 8455.452148 149.132156 58653.292969 153.09082 114646.03125 157.100998 67697.507812 159.116714 92905.640625 161.095871 79212.59375 161.108871 6231.696777 161.11145 5775.80127 161.132324 302028.8125 165.091232 8067.217773 171.116837 9437.868164 173.132843 7220.273926 174.976685 9721.597656 175.112045 35722.777344 179.106323 40407.683594 181.203506 5769.938477 189.127853 18427.28125 189.150558 6463.772949 189.163513 480904.5625 199.147873 240392.859375 199.166107 13532.237305 217.158493 960337.0 235.1689 486605.28125 235.204224 11664.836914 239.397812 6755.67041 245.516235 7198.895508 END IONS BEGIN IONS PEPMASS=394.31 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/VERARINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VERARINE M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1CCC(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C INCHI="InChI=1S/C27H39NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,8-9,16,18,20,23,25-26,28-29H,5,7,10-15H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428149 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428149 SCANS=578 50.283867 4725393.0 61.661713 4849987.0 67.054817 6996270.0 70.065987 7184533.0 77.024689 4356678.5 84.081169 5178105.5 90.70636 4594638.5 96.864357 7343086.0 98.096832 100487928.0 98.576637 21475686.0 99.055786 4690061.0 109.10144 34595684.0 111.145187 4971074.5 126.127899 55398792.0 151.11113 5970844.5 157.101288 11608898.0 213.162933 6037383.5 281.189056 8753818.0 295.205841 17488716.0 321.222198 7290253.0 377.284821 8409079.0 394.20282 29282832.0 394.309998 4492395008.0 394.392456 17420578.0 394.41748 32407254.0 END IONS BEGIN IONS PEPMASS=351.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/VINPOCETINE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VINPOCETINE2 M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC INCHI="InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428150 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428150 SCANS=620 54.612522 5168745.0 59.146248 4438662.5 59.965851 4790855.5 71.375038 4626878.5 76.270294 4660297.0 83.852043 4855546.5 87.800583 20424638.0 90.51487 5180633.0 95.846115 4684731.5 105.406845 5490502.5 113.300797 4793483.5 185.214844 5003628.5 208.132294 10504355.0 208.759964 5386889.0 221.632721 6836241.5 234.127014 6362059.5 236.143997 6935387.5 250.158279 8988783.0 252.101013 8223295.0 266.117645 19340500.0 277.169586 14153488.0 278.176941 13070753.0 279.124268 4808121.5 279.18515 22084358.0 280.132843 28827162.0 281.140198 9402622.0 282.148926 34250272.0 294.148193 101195504.0 296.164612 12706832.0 305.163483 11727983.0 307.157501 5492297.0 308.164032 135211264.0 320.163086 8552920.0 321.160156 5931082.0 322.179321 183173936.0 323.174652 84636720.0 324.194916 65162532.0 327.558929 5087546.0 348.882233 5443375.5 351.116547 38774176.0 351.205933 5736660480.0 351.275482 25875964.0 351.296173 38932348.0 351.322418 13872676.0 END IONS BEGIN IONS PEPMASS=701.406 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/VINPOCETINE_2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VINPOCETINE2 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC INCHI="InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428151 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428151 SCANS=630 61.323757 252975.015625 62.246777 172299.953125 87.800697 551088.3125 89.826668 148807.015625 96.866982 239734.859375 166.388275 211099.953125 210.501389 198866.390625 248.756973 188909.75 278.174896 231035.03125 289.127319 200697.28125 308.164581 263240.0 322.179199 339444.34375 326.78775 211972.875 339.312683 185675.015625 351.11673 641097.75 351.205933 100283816.0 379.634155 191044.3125 505.579681 243474.859375 532.479248 203019.359375 END IONS BEGIN IONS PEPMASS=433.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/VITEXIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VITEXIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O INCHI="InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428152 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428152 SCANS=531 60.801674 614730.9375 65.028534 491259.15625 91.593407 468446.3125 105.218536 469787.375 117.159988 448023.46875 144.074203 479302.9375 233.713562 510487.96875 243.029434 848128.8125 271.060364 606081.25 280.83432 495343.09375 283.059204 9929888.0 295.059937 4519237.5 311.054047 1572813.875 313.07016 52995100.0 323.091003 2299215.5 325.069489 1171469.875 337.070129 14355205.0 343.080444 7483489.5 351.085785 5064411.0 355.079865 1235036.375 361.070068 719756.3125 367.08078 26830798.0 367.127411 1019196.9375 379.08075 14109351.0 397.0914 51347196.0 415.101868 70233760.0 433.11261 72193176.0 END IONS BEGIN IONS PEPMASS=471.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHAFERIN_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=WITHAFERIN A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO INCHI="InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428153 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428153 SCANS=521 53.002945 124656.351562 54.12891 108369.96875 55.278633 118948.367188 60.779324 121443.75 60.781792 252128.0625 65.039253 1499485.5 67.054901 11765448.0 79.054611 165032.203125 81.070389 488978.34375 85.028893 445099.28125 93.070312 336930.0625 95.0495 18553854.0 95.085762 685999.875 105.069748 158045.5625 107.085686 967133.25 109.065048 236756.71875 109.101295 819016.75 111.080505 254179.84375 113.060432 180172.0 117.070488 159410.140625 119.085831 272355.40625 121.064743 197848.28125 121.101448 348232.3125 123.044495 160506.8125 123.08046 146019.0 123.117104 690812.0625 125.059593 791425.9375 125.095879 286665.96875 127.07534 184061.4375 131.085144 614839.3125 132.534027 131639.671875 133.101074 947880.4375 135.080399 175072.4375 135.116898 293955.6875 137.059509 278562.625 137.095291 192582.609375 139.075211 214112.046875 143.085526 367126.09375 143.782608 116587.414062 145.1008 798421.125 147.116425 740159.0 151.074768 338932.40625 151.111832 127377.9375 153.090607 590435.625 157.10051 234607.84375 159.080292 268370.4375 159.116821 308337.78125 161.095734 286546.625 161.13176 302723.875 163.075409 240145.890625 163.11116 161429.59375 163.147385 598244.9375 169.101227 169254.171875 171.080109 535305.125 171.116776 289493.75 173.096176 255068.796875 173.132843 879448.0 175.075974 150990.5 175.11142 5640221.5 177.091354 133371.671875 177.127335 139590.28125 181.100967 231758.640625 183.116577 240779.640625 185.095383 301000.21875 185.132294 472536.75 187.075165 553615.3125 187.147186 133995.3125 189.090988 251067.84375 189.127396 145515.75 189.163345 247686.25 191.142075 512535.34375 193.100983 191038.296875 195.080444 136467.9375 195.116608 208886.046875 196.1241 195740.265625 197.096069 308440.40625 197.131866 467834.34375 199.149536 169478.375 201.090561 151705.625 207.116776 157917.453125 211.110733 265754.03125 211.147415 174062.03125 213.091492 238502.359375 215.106812 371631.21875 217.158066 154137.578125 221.095917 562799.625 221.131882 276365.1875 223.111877 297989.53125 223.147079 123355.695312 225.09053 232806.59375 225.164505 155731.671875 227.105774 287528.59375 227.140945 203996.578125 229.122406 333915.6875 235.110626 214018.421875 235.148743 643266.9375 237.126862 422892.84375 237.162781 479819.4375 239.105545 366049.8125 239.143066 291648.5 239.17865 211113.4375 241.122025 383085.96875 249.126221 189954.25 251.144409 205898.71875 253.119308 156015.859375 253.15799 1156400.125 255.137115 199817.609375 255.174103 356825.40625 261.126373 315132.65625 263.142792 1575873.625 265.158875 786248.0 265.196899 145816.5625 267.137573 670198.5625 267.174042 143103.140625 277.195404 180730.625 279.136749 411530.8125 279.170166 138733.6875 281.153046 27589438.0 281.176758 537824.8125 283.16925 1354098.375 283.202271 186069.09375 285.221008 230412.09375 289.158936 189610.5 293.15686 135217.171875 293.189026 407100.4375 295.17276 223306.84375 295.205322 700229.5625 299.163666 5910098.0 301.156372 180992.21875 305.189789 460173.5625 307.167877 157608.34375 311.197754 584343.25 313.215515 668709.5 319.167694 126026.796875 321.224548 147812.359375 323.200226 1079289.625 325.401306 136286.5625 329.209503 175361.296875 341.210083 2396761.25 371.236481 361167.9375 389.246735 429131.9375 399.232361 577422.75 407.256134 289514.84375 417.24118 1215949.25 435.252228 2012694.625 453.261108 170513.21875 471.273743 476915.0625 END IONS BEGIN IONS PEPMASS=941.541 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHAFERIN_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=WITHAFERIN A 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO INCHI="InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428154 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428154 SCANS=514 67.054909 5447530.5 67.058472 245125.375 81.070618 340296.03125 85.02916 218536.5 93.07029 320240.4375 95.040474 196863.734375 95.044357 131367.6875 95.049484 10287880.0 95.086067 515567.03125 96.86599 448812.59375 97.065277 142917.828125 105.070213 139435.609375 107.085815 748175.875 109.064972 192537.53125 109.101608 490048.84375 113.059906 254608.71875 117.069298 139420.8125 119.085625 158247.40625 121.101227 321150.0625 123.116859 814436.5625 125.059875 734527.625 125.095726 269562.84375 127.075188 301775.0 131.085571 547582.6875 133.100754 751501.0625 135.044418 174152.546875 135.080154 290682.8125 135.116806 341034.9375 137.059814 336397.6875 139.074844 152006.9375 143.08548 307052.65625 145.100815 677235.0 147.116257 699273.5625 149.060425 240938.09375 151.07515 334590.96875 153.090729 689374.375 155.085358 143463.546875 157.100159 194942.59375 159.116592 406686.1875 161.096222 211237.734375 161.132767 241913.59375 163.075485 292859.53125 163.111618 174441.109375 163.148254 438864.96875 169.101151 148476.484375 171.080246 453417.8125 171.116302 322876.15625 173.09639 333041.84375 173.132477 914151.9375 175.111481 7715940.5 177.127258 244673.890625 183.116516 259068.828125 185.095856 178042.96875 185.132935 196736.40625 187.075577 501311.15625 187.147964 171719.828125 189.091034 344148.09375 191.142441 298905.0 193.102676 157672.984375 195.11676 216044.96875 197.132248 252823.265625 199.111313 276348.96875 199.146805 204606.640625 201.164215 179937.375 203.10498 135726.578125 211.111313 247216.171875 213.090363 390819.84375 215.1064 289193.71875 217.157654 244032.546875 221.095612 670580.1875 221.132767 218042.296875 223.110703 341766.28125 223.147644 147181.609375 227.107376 212951.671875 229.121536 366147.5 235.148575 395388.84375 237.126923 426540.21875 239.105927 422254.53125 239.143387 418416.59375 241.121964 239670.46875 243.137405 163857.234375 249.126724 277373.03125 251.142151 165697.5625 251.17897 209753.5 253.157944 1340881.875 255.137375 345986.375 255.173706 573095.625 257.152771 186031.46875 261.12735 373229.875 263.142609 1739150.75 265.157837 685974.3125 265.19342 321734.0625 267.137299 575261.4375 267.172455 157731.296875 277.122406 240421.984375 277.194183 386420.0625 279.137665 488781.1875 281.152985 39060868.0 283.169128 2201490.5 283.201965 291029.125 285.186035 181239.0 285.219666 313273.125 289.156097 173356.1875 291.142334 149978.09375 291.176514 175601.65625 293.15506 235255.125 293.188904 394796.5 295.203735 974839.3125 297.150574 166594.609375 299.163452 27223060.0 305.190796 800537.8125 307.168243 329517.65625 311.199493 982309.5 313.18515 171377.828125 313.216064 1333433.5 315.209137 169400.40625 323.199799 2524181.25 329.21048 948833.875 331.462555 147815.78125 333.219452 188007.734375 341.210541 6307310.5 343.241669 148676.34375 351.231781 203371.609375 361.251495 185354.25 371.235657 658504.0625 377.211975 157108.625 381.221497 220974.90625 389.246124 1350898.0 399.230988 1191490.75 407.25705 535598.1875 409.239685 247093.78125 417.24176 3132856.5 435.206146 156019.546875 435.25174 5631944.5 453.262909 1101017.0 471.273102 13701117.0 471.371246 221645.015625 743.329407 152953.0625 878.225586 154276.625 END IONS BEGIN IONS PEPMASS=471.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHANOLIDE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=WITHANOLIDE A M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C INCHI="InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428155 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428155 SCANS=462 61.329266 21887.548828 63.527431 15965.043945 67.054909 31849.871094 69.034279 111009.273438 69.070633 34242.589844 79.054466 23632.550781 81.070427 97190.554688 83.049728 48193.433594 85.013107 17082.041016 91.05481 16313.234375 93.070198 50333.9375 95.085899 111583.578125 97.064835 34042.699219 105.070404 59925.851562 107.085854 179207.203125 109.065132 133551.140625 109.10141 346441.46875 111.043968 45388.644531 111.080681 150741.546875 119.085434 62224.46875 121.064842 164840.609375 121.101059 178355.078125 121.107887 17488.517578 123.080833 108355.296875 123.116531 114736.578125 125.059898 118844.21875 125.096214 174161.828125 127.075302 71113.679688 131.085617 95230.765625 133.064377 46394.890625 133.101349 90202.1875 135.044159 33183.570312 135.080399 147664.703125 135.116837 81299.539062 137.096008 355703.03125 139.075119 53696.921875 139.111374 54002.695312 143.085129 57144.660156 145.101074 69445.835938 147.080246 59729.25 147.116379 86676.804688 149.095825 145495.5 149.131836 88114.773438 151.075531 38496.964844 151.111511 83555.632812 153.090683 154092.3125 155.08522 46860.457031 155.106369 151245.21875 157.1008 63350.277344 159.080093 61552.773438 159.11673 135170.96875 161.095917 229590.84375 161.132492 41553.742188 163.111572 85489.546875 169.085724 48715.527344 169.101318 51027.429688 171.080261 342456.75 171.116699 222285.5 173.096115 75263.195312 173.132339 28499.941406 175.111664 246800.0 177.127274 447112.21875 179.106735 52267.257812 181.100662 61575.714844 183.079636 29102.482422 183.116302 43210.273438 185.095932 71603.734375 185.132034 57384.992188 186.105072 18374.744141 187.076355 34315.441406 187.111099 37086.542969 188.337662 19664.517578 189.127487 109159.835938 191.106064 16735.042969 193.100769 49714.714844 193.122147 49741.21875 194.108765 39501.554688 195.080139 19941.652344 195.116302 112762.125 196.125031 30462.546875 197.095932 337657.625 197.132034 54461.207031 199.111267 69707.59375 199.147583 20718.505859 201.126617 43237.332031 205.100723 27085.554688 207.116394 42133.777344 208.088028 28746.716797 208.124329 20539.207031 209.095978 131502.34375 209.132599 66526.890625 211.111404 215272.0 213.127197 129678.835938 214.13562 18408.900391 215.105789 26371.158203 215.14267 36380.332031 219.116653 52988.367188 220.087631 17349.429688 221.0961 169652.53125 221.13121 105573.875 222.104248 39519.570312 222.139984 29643.236328 223.090424 31785.382812 223.111252 286255.375 223.146072 39771.851562 225.126877 77411.742188 227.106018 22375.671875 227.143127 42208.671875 229.121109 21501.027344 231.116165 57649.921875 233.131943 60816.742188 235.111374 514440.25 235.14711 271758.3125 237.126968 373622.21875 237.162979 26820.234375 239.105927 35755.035156 239.142944 124679.6875 241.122574 49882.34375 241.158554 34035.074219 243.115738 33670.84375 245.132111 243037.203125 246.103424 30430.75 247.111191 111626.867188 247.147751 60214.449219 248.119415 73966.90625 249.126892 349010.53125 249.154663 26383.876953 249.163956 37187.347656 251.142944 134045.796875 253.121796 114673.070312 253.158249 50501.507812 255.137527 67037.992188 255.348831 18334.712891 260.117889 33046.804688 261.127075 327130.0625 261.162994 49302.769531 262.135468 44368.214844 263.142731 3735683.25 264.150238 38888.25 265.158356 180928.34375 267.137909 55915.003906 267.173401 49862.734375 269.155151 24630.550781 271.149048 123985.90625 273.127625 41443.21875 273.163513 41486.378906 274.135101 107178.734375 275.14267 133930.8125 277.123901 28126.736328 277.158295 111433.414062 279.137299 89628.234375 279.173645 55993.066406 281.15329 437956.0625 281.182373 13289.456055 283.169281 23601.53125 286.131287 19987.841797 287.142029 115303.054688 289.124634 34603.75 289.158203 1276509.0 289.191437 38906.570312 291.142242 34886.644531 291.174164 155861.953125 293.190063 24699.84375 297.150879 18481.570312 299.163757 202133.234375 301.158051 83606.554688 303.17392 187573.640625 304.182159 79535.71875 305.155762 115772.242188 305.188385 31552.583984 307.169037 281203.875 309.182953 41678.417969 311.199707 20937.519531 315.172974 50557.382812 319.168732 36500.21875 321.185822 25818.675781 321.220245 27151.78125 325.180573 158219.09375 340.44101 18584.029297 341.18808 23339.980469 343.167358 20076.429688 343.204926 25425.65625 349.216156 56597.222656 357.221436 37222.917969 363.207397 18847.572266 371.23761 96646.875 375.233063 24700.160156 381.220947 123383.9375 389.24704 69086.757812 391.22406 25022.191406 399.231476 347971.5 417.242004 226898.734375 435.251862 167731.734375 453.263977 21173.089844 END IONS BEGIN IONS PEPMASS=941.541 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHANOLIDE_A.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=WITHANOLIDE A 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)O)C INCHI="InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3" INCHIAUX=N/A PUBMED=N/A 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4969720.5 223.147079 440542.8125 225.127304 2245969.0 227.141449 865276.8125 229.122604 622026.75 231.116592 677517.9375 232.473373 373168.21875 233.131897 685914.4375 233.153137 451566.09375 234.828918 405399.40625 235.111389 8895113.0 235.147507 4666782.0 237.126846 7930313.0 237.162277 799293.9375 239.142319 3972483.5 241.121567 1241908.25 241.158371 862106.0 245.132385 4369303.5 245.687744 363005.0 247.110245 1932272.0 247.147888 1375944.375 248.11911 465492.46875 249.127121 6609328.5 249.162964 1281064.5 251.142593 3483089.5 253.121124 969359.875 253.158783 532535.9375 255.13736 2618364.75 257.153778 659351.1875 259.10968 482863.8125 261.127045 9828169.0 261.163422 970283.375 263.14267 86040592.0 264.150391 1152900.5 265.158417 7971852.5 265.675568 436157.75 267.141022 739269.3125 267.173889 8143871.0 271.146423 2459302.0 273.127319 838678.0625 273.163116 626243.1875 274.134033 716225.75 275.142731 2597547.0 277.121979 1154937.25 277.1586 3370625.0 279.137817 1729885.25 279.173401 546106.5 281.153351 8378982.5 281.186951 769237.625 283.169434 1429968.5 285.184509 803542.3125 287.142609 2906953.0 289.158112 40896820.0 290.168121 484654.90625 291.138733 1657235.625 291.173004 8588968.0 293.153442 1352471.75 293.187714 958427.5625 295.168396 547934.4375 297.147583 656115.8125 299.163818 1585236.875 301.158508 1628856.25 303.173309 7134978.5 304.181641 1673947.5 305.152802 2729110.25 305.186279 708029.3125 307.168579 7142270.5 309.183716 1840846.125 311.167114 439362.1875 311.20047 707495.0625 315.173431 999777.25 317.190887 539884.25 323.163513 897138.375 325.180634 3635557.5 329.151764 754548.1875 331.207733 486734.03125 332.211243 481214.78125 343.167053 550218.375 343.205048 1070513.5 349.215973 2183207.0 353.227905 613553.5625 357.220337 1333344.0 363.208496 520077.71875 367.227295 589783.6875 371.236877 6876975.0 375.231598 635024.4375 381.220703 5507936.5 389.247345 4637769.0 391.222412 1105366.0 399.231171 32545670.0 400.894531 404605.0 407.257812 1218160.625 417.241943 34051176.0 435.205872 244450.921875 435.252319 17350272.0 445.541229 435958.40625 453.215088 654545.875 453.262756 27108152.0 453.327667 877811.25 471.273743 526977.25 609.810608 469958.15625 END IONS BEGIN IONS PEPMASS=783.416 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHANOSIDE_IV.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=WITHANOSIDE IV M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)CO INCHI="InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428157 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428157 SCANS=501 55.678875 46482.679688 65.039314 107236.289062 67.054901 933891.9375 77.391983 52916.734375 81.070686 77374.273438 85.028946 402668.03125 95.04953 1701383.5 95.085716 134892.28125 95.231544 54498.964844 96.861076 67927.609375 96.867729 278603.21875 105.070045 57095.289062 107.085884 97329.796875 109.101456 125468.367188 119.085396 73216.773438 119.66111 47893.210938 121.101227 101755.546875 123.043579 102649.640625 123.116791 113461.976562 125.059265 80220.617188 127.038857 164542.203125 127.075806 55161.191406 131.085403 281980.59375 133.100845 120689.46875 135.116531 161130.859375 139.075027 92137.625 143.085648 65770.90625 145.049316 222986.21875 145.100952 269057.46875 147.116119 105183.726562 148.296188 48414.761719 149.132294 97106.609375 151.075119 101287.875 153.090652 173236.078125 155.085617 337497.03125 157.10112 412261.46875 159.116943 274110.6875 161.132401 280081.59375 163.059814 56983.347656 169.101395 61554.878906 171.116379 130529.335938 173.131882 169385.5625 177.126953 138365.640625 181.099838 58793.582031 183.117096 312694.625 185.132233 278380.21875 187.147079 108855.609375 191.105988 68460.164062 193.122833 76626.648438 195.115875 65552.953125 197.132874 168052.359375 199.147903 407034.6875 201.127197 179262.96875 201.164078 96449.484375 207.136337 68434.15625 209.1315 314739.6875 211.147537 254418.046875 213.163437 149936.09375 215.63739 55447.011719 217.159241 78932.273438 223.147705 147334.578125 225.163147 145964.40625 227.141876 73710.484375 227.178177 60934.804688 229.159515 59675.9375 237.163879 139081.875 239.177383 87511.429688 241.195404 101198.71875 243.174469 65151.304688 245.152344 76405.828125 251.178909 2578272.75 253.194626 1701850.375 255.172028 56393.976562 255.21051 182709.078125 257.154816 54626.4375 261.184845 55990.335938 263.179962 66265.578125 265.195007 64693.113281 267.171906 61304.6875 269.159424 115449.554688 269.189545 4746140.0 271.17688 91433.976562 271.204346 405217.15625 273.219788 67326.335938 277.195984 59790.878906 279.210022 230186.234375 281.224762 88063.117188 283.241852 89931.460938 287.167725 58510.238281 287.200043 2122109.25 291.210083 120923.179688 293.225586 659363.375 294.397308 49415.777344 295.168335 71325.179688 297.185394 50257.445312 303.21167 59810.386719 305.227081 84796.390625 311.200653 81610.125 311.235535 685580.5625 323.19812 95612.5 329.246674 218698.203125 359.272766 378774.65625 369.25592 148775.78125 377.285431 92876.820312 387.268158 672085.625 395.292267 113634.664062 405.278168 3227512.75 423.288727 5430104.5 431.241211 320789.53125 441.299225 2650889.25 441.349823 52696.304688 459.309723 2090333.125 459.375427 108608.414062 474.405334 54285.507812 526.978943 54444.636719 565.182434 58611.792969 END IONS BEGIN IONS PEPMASS=471.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHASTRAMONOLIDE_12_DEOXY.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="WITHASTRAMONOLIDE, 12-DEOXY" M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO INCHI="InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428158 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428158 SCANS=504 63.826664 49616.484375 64.063179 42762.445312 65.039352 519111.9375 67.054947 5171446.5 69.034157 247884.796875 69.07061 107947.898438 77.193413 51250.441406 79.054779 119970.445312 81.070465 414096.625 83.049637 100885.1875 83.086197 66918.0625 93.070351 324714.65625 95.049568 8365215.5 95.085968 780588.5 97.064827 216057.3125 99.598396 41293.101562 99.91095 43445.328125 102.075684 43532.808594 105.070267 199294.71875 107.049675 81056.40625 107.085747 1013601.6875 109.064903 249410.390625 109.101433 712153.5625 109.460274 49011.757812 111.080727 165100.046875 117.069977 66918.984375 119.085533 287646.8125 121.064583 309282.75 121.101181 455706.0 123.044281 441966.96875 123.080551 170703.390625 123.116844 312313.6875 125.05999 342649.90625 125.096542 220814.625 127.075142 168464.921875 131.08522 319506.5625 133.064682 114616.109375 133.100906 322756.5 135.043823 177250.96875 135.080154 538927.9375 135.116501 174402.125 137.059875 104127.429688 137.096085 121804.921875 139.075241 148653.171875 141.053574 63433.867188 141.090942 113930.125 143.085129 235059.625 145.065201 57251.128906 145.101074 405696.5 147.080399 242476.65625 147.116638 367880.625 149.095886 110000.023438 149.132812 83081.710938 151.075165 180448.5 153.090836 258248.609375 155.085373 299754.28125 155.106415 60520.0 157.101013 281966.21875 159.080215 479177.28125 159.116653 310397.1875 161.096375 225964.484375 161.131943 251930.546875 163.112137 55838.117188 163.14743 75287.742188 169.101242 203211.078125 169.376038 44336.066406 171.080307 2682682.75 171.091843 55689.285156 171.116272 243560.90625 173.095993 380723.6875 173.132385 183015.484375 175.075104 88690.203125 175.111679 340045.59375 177.09079 110274.875 177.127426 104231.09375 179.086685 81060.15625 179.105743 47614.03125 181.101013 245844.671875 183.079727 468229.4375 183.091034 41361.949219 183.116486 215306.390625 185.095749 398396.4375 185.132782 127285.617188 187.074615 227762.3125 187.111893 123013.367188 187.148087 77353.765625 189.090591 175743.96875 189.127335 208724.671875 191.106888 98828.765625 193.100998 114908.210938 195.079926 131801.8125 195.116623 424681.4375 196.124176 441386.1875 197.077866 86891.367188 197.095901 1329306.25 197.131775 176303.90625 199.111969 188265.46875 199.148117 129065.890625 201.08989 63933.851562 201.127258 146846.71875 203.106918 80629.640625 205.101028 208185.921875 205.120514 70699.390625 207.080322 125597.859375 207.117966 259770.6875 207.136841 84868.21875 209.096054 519568.9375 209.131958 106060.765625 211.111481 948642.0 211.146973 97586.179688 213.089539 50380.382812 213.126953 588972.1875 213.162933 105239.851562 214.134354 129249.507812 215.106018 112155.234375 215.142639 84332.867188 217.121017 72474.273438 219.116592 158981.3125 219.136047 56393.050781 221.076126 66981.617188 221.096222 973665.8125 221.130478 219642.046875 223.11142 961368.8125 223.14621 88502.492188 225.0905 55111.550781 225.127029 484199.4375 227.10527 49283.300781 227.142426 140788.53125 227.178238 63024.792969 229.122543 115111.492188 229.15863 43834.042969 231.116074 106638.132812 231.137894 71340.546875 233.13269 91047.40625 235.111115 427481.6875 235.14772 611183.5 236.155914 84947.414062 237.127365 522699.46875 237.16304 249090.765625 239.107086 217549.609375 239.142563 202759.703125 239.179306 113844.242188 241.122467 114768.359375 241.158585 120529.40625 243.137741 70173.046875 245.132065 530112.375 245.154388 81463.90625 247.110123 85225.945312 247.147751 636741.5625 247.171097 33019.152344 248.11969 114719.289062 249.127029 735815.8125 249.162842 122863.109375 250.135986 50447.496094 251.141907 290745.34375 253.121613 58366.160156 253.158371 399252.03125 255.17392 124143.53125 257.153351 52312.023438 259.146881 185129.015625 259.170471 78939.070312 261.126984 633802.4375 261.155365 76410.4375 261.16275 68832.054688 262.135132 121534.859375 263.142731 8039566.0 264.150146 78801.023438 265.118164 43682.453125 265.130219 45810.132812 265.158356 2845054.75 267.138184 113872.304688 267.174286 167648.265625 271.147125 105138.921875 273.126617 79922.578125 274.137512 49114.101562 275.141998 226328.859375 277.158447 398033.90625 277.195496 94111.203125 279.13739 271953.25 279.174774 136530.796875 281.107391 59255.164062 281.153168 3496364.5 283.169128 712923.375 287.146088 94079.1875 287.179321 216973.296875 289.125397 42201.761719 289.157837 820677.375 289.191132 62238.410156 290.164337 139423.71875 291.173676 582092.5625 292.184174 73026.820312 292.831055 49043.238281 293.156097 68514.257812 293.189453 196924.4375 295.170837 112258.0 295.20578 214353.84375 299.163757 5320152.5 301.150818 76122.203125 301.184052 287882.65625 303.173676 123879.9375 305.152496 127032.789062 305.189392 534285.8125 307.168945 267861.03125 309.183929 185038.953125 313.215668 55179.070312 315.140778 68004.84375 315.174438 190972.40625 317.189941 112587.40625 318.196869 81939.976562 319.168793 71751.015625 323.199463 403167.625 341.215179 87592.492188 343.167908 60593.332031 349.21579 92248.320312 353.224762 64992.300781 361.179382 54137.675781 367.224884 111329.835938 371.236389 480456.28125 373.215454 60823.355469 381.221222 249671.15625 389.248596 251935.28125 393.205811 57273.660156 398.686127 53887.972656 399.231018 890601.5 407.257446 126321.234375 409.237915 105558.679688 410.02951 46621.589844 417.242065 1082244.25 435.251801 710284.875 453.262451 188770.359375 471.275391 128428.148438 494.717194 49329.152344 END IONS BEGIN IONS PEPMASS=941.541 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/WITHASTRAMONOLIDE_12_DEOXY.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="WITHASTRAMONOLIDE, 12-DEOXY" 2M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO INCHI="InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428159 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428159 SCANS=544 67.054932 3953453.25 69.034531 242014.25 79.568306 277793.1875 81.070427 755299.375 83.04937 236668.765625 88.443611 180272.515625 93.070198 385651.59375 95.043793 289731.4375 95.049538 8197051.0 95.085915 1578417.25 96.866898 318807.75 97.065376 211089.0625 103.455406 201640.625 105.070099 256696.328125 107.085777 1519901.75 109.065132 434832.21875 109.101395 1745697.75 111.080498 538022.375 119.085716 646408.125 121.064819 994680.75 121.100861 986290.375 123.044411 1367640.25 123.080223 341946.25 123.116776 597757.375 125.059578 809187.0625 125.096329 301838.34375 127.075172 414549.59375 131.085556 562862.8125 133.064545 253659.171875 133.101044 906842.125 135.043381 227890.96875 135.080414 1073223.125 135.116409 363508.59375 137.095734 330044.53125 139.075134 249742.578125 141.054398 433895.5 141.090652 362067.25 143.085541 474630.25 145.101074 832074.4375 147.080078 544721.3125 147.116394 726983.4375 149.096329 275163.8125 149.132675 248671.15625 151.075317 578981.375 153.090515 673935.6875 155.086212 468408.5625 157.06395 213170.15625 157.101059 600851.4375 159.080765 1059067.75 159.116455 1024156.1875 161.095947 562743.5 161.132019 799487.5625 163.148453 269503.96875 169.099716 331721.96875 171.080261 7483018.0 171.092148 158625.71875 171.114395 408313.5 173.095871 860589.1875 173.132095 286033.65625 175.111496 821635.25 177.090378 199599.0625 177.12738 239896.3125 181.100403 606165.3125 183.080261 1166578.5 183.11618 375321.40625 185.096481 948046.625 185.132172 478359.5625 187.074799 387553.09375 187.111786 526104.4375 187.148605 380675.0 189.091904 276738.84375 189.127457 1252417.375 191.105576 542918.5 191.143692 226197.0625 193.100937 410813.59375 193.121155 286365.78125 195.116028 563361.1875 196.124069 493618.96875 197.095917 5032379.0 197.132187 552328.5 199.111099 747665.5 201.127243 327738.0625 203.106171 243777.96875 203.143204 214977.25 205.121719 278365.90625 207.116211 545843.1875 207.137421 602607.875 209.095383 1128046.5 209.132492 593451.0625 211.111588 4720705.5 211.146805 327408.21875 213.092255 263354.28125 213.12706 1067116.375 213.162354 216171.3125 215.106415 339330.65625 215.142746 286532.875 219.11676 332073.09375 219.136475 299261.4375 221.095764 3342047.5 221.132034 397335.03125 223.111588 3158587.0 225.127258 1435006.25 227.104721 279900.1875 227.143372 302505.8125 229.121872 554105.4375 231.136826 366894.53125 233.132935 277522.90625 233.153351 326841.125 235.11142 1410928.0 235.147232 1471993.75 237.127151 1615087.875 237.163345 881794.1875 239.106689 394486.625 239.142456 647110.3125 239.179245 297236.09375 241.158661 534460.1875 243.138077 453894.75 245.132095 1213317.75 245.153793 424383.96875 247.110001 218569.546875 247.148178 1877230.0 247.169846 282428.21875 249.126892 2511801.0 249.166534 273240.09375 251.142609 822722.5625 253.158585 1003844.0 255.174149 239013.453125 257.154083 493736.28125 261.127167 1617674.875 262.137421 229511.421875 263.142639 35226000.0 264.150543 554379.75 265.158386 13523988.0 267.13974 277467.0 267.173645 1146179.25 271.147644 685978.0625 273.086639 193925.890625 273.125427 369200.1875 274.704315 237540.296875 275.142517 891181.25 275.179749 397571.21875 277.122772 290228.65625 277.158295 1129000.0 277.193207 377664.8125 279.136963 876134.25 279.173828 577332.8125 281.126587 277063.96875 281.153107 13679184.0 281.179108 351416.46875 283.168854 4088038.5 287.142944 535722.875 287.17984 735486.8125 289.158203 3580795.0 289.190582 178022.671875 290.16272 240586.140625 291.141144 257660.25 291.17395 2962405.0 293.189728 1762317.25 295.173615 389204.9375 295.205231 1074100.25 299.163757 23392256.0 299.191406 553013.5 299.235382 331860.09375 301.183105 2174991.0 303.172943 800141.5 305.152649 519802.65625 305.188812 3889182.0 307.135437 244531.578125 307.167969 938491.75 309.184784 992840.5 311.20047 418259.875 313.215881 268292.0 315.173584 704276.25 316.186127 230003.625 317.154144 277527.96875 317.19046 652389.6875 318.197327 402632.46875 323.163879 417134.375 323.198822 3079275.0 325.179169 324910.875 329.188538 313571.34375 341.2099 718117.375 345.222015 321320.40625 349.214691 323845.96875 353.225647 346471.6875 357.183289 281939.125 361.25174 231302.75 367.223572 336865.59375 371.237244 3410456.0 381.221252 1593244.5 389.248077 2322685.75 399.231171 9694232.0 407.258545 860724.9375 409.237701 455565.3125 417.241882 14415105.0 435.25235 10000489.0 453.263 2995689.5 462.229279 257768.53125 471.220398 165701.921875 471.273438 14408313.0 752.626587 214202.0625 753.626343 216861.765625 812.727722 236085.25 END IONS BEGIN IONS PEPMASS=217.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/XANTHOTOXIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=XANTHOTOXIN M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 INCHI="InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428160 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428160 SCANS=501 50.434605 171189.90625 54.262154 388536.9375 54.665192 181942.65625 56.021118 161109.34375 56.404079 176508.640625 60.355469 573188.0 79.537781 175897.765625 96.8647 313370.84375 98.128609 185417.109375 98.206703 168088.953125 102.790207 186838.84375 105.348564 228283.53125 156.569397 188026.6875 161.058807 186152.859375 173.059631 677005.9375 185.024017 940427.875 189.054474 724297.4375 202.025604 3214502.25 217.00592 952069.5625 217.049347 143615792.0 217.084198 634599.3125 217.104263 6877798.0 END IONS BEGIN IONS PEPMASS=355.202 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/230223_u41std_p2_pos/YOHIMBINE_HCL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=YOHIMBINE HCL M+H PI=Cech DATACOLLECTOR=Vicky Anderson SMILES=COC(C1C(O)CCC2C1CC3C4=C(C5=CC=CC=C5N4)CCN3C2)=O INCHI="InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3" INCHIAUX=N/A PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428161 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428161 SCANS=626 50.372952 1896524.75 61.652203 2612046.75 63.312733 2186663.75 88.799637 9831843.0 96.863861 3031290.25 108.531754 2088050.375 109.903336 2066133.5 119.430656 2338850.5 144.071503 1984490.0 144.080536 174395216.0 201.657822 2851586.5 212.106995 4263188.0 212.127823 129074768.0 222.314468 2358966.5 224.12764 18958268.0 294.147614 3287416.25 324.159637 2900934.25 326.1745 7894337.0 338.17453 4613561.5 339.699066 2341615.25 355.201019 1685058048.0 355.290497 9116444.0 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD8_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=GRIATXVEXOFBGO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428647 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428647 SCANS=117 44.99823 2380.623047 47.906731 958.232422 72.890305 756.034424 82.041214 1205.93103 94.980827 1227.429077 118.992699 1777.088867 121.052025 854.804688 128.420654 804.800171 131.061035 1336.811523 136.023026 7581.567871 136.03566 1044.7052 145.890762 12640.567383 148.009949 3383.907471 149.371201 867.091309 162.893494 78192.992188 163.033524 62802.796875 164.018448 1537.494507 164.036682 3869.505127 177.881897 855.149353 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD8_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=GRIATXVEXOFBGO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428648 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428648 SCANS=220 42.135632 1170.727539 44.912529 1358.859131 79.351822 1237.397095 93.467323 1481.422119 94.980576 1863.096924 118.992279 5595.203613 136.022964 12747.606445 136.040955 2502.078857 156.866486 1143.960815 161.891388 1310.998291 162.893448 130499.257812 163.033417 1034204.1875 164.036682 55740.726562 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD8_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=GRIATXVEXOFBGO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428649 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428649 SCANS=246 42.307518 875891.9375 44.979317 3062450.25 79.054398 1729629.75 94.064987 1968821.375 97.850868 1116621.375 106.065132 15020973.0 123.026375 28679844.0 131.060287 2324257.0 132.068298 6588834.0 134.515152 866102.25 138.037186 32795442.0 148.022217 1274927.5 150.024597 26488644.0 163.032013 3107814.0 164.038864 763885.1875 165.048019 534121216.0 166.051376 14893116.0 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD8_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-4 Methylbenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)SC(=N2)N INCHI=GRIATXVEXOFBGO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428650 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428650 SCANS=251 41.480087 460256.09375 43.369682 432887.34375 55.811649 498136.6875 121.55571 497745.90625 142.900635 458378.6875 165.047867 339615072.0 166.051193 15618881.0 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD9_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=MELAGXOBBSTJPI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428651 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428651 SCANS=413 41.576904 4233.058105 42.006969 4212.44043 43.254063 5905.658691 49.270092 5215.044434 117.738686 5936.919434 120.454376 5821.131836 121.15966 5510.220703 141.949631 5157.812012 145.891495 13166.700195 162.893417 81508.820312 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD9_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=MELAGXOBBSTJPI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428652 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428652 SCANS=108 42.665195 577.826599 44.998196 1281.724731 59.037746 621.353943 82.041405 723.994202 88.368668 647.701172 94.980614 1999.762207 100.176605 690.58728 111.710892 616.380005 117.034782 705.53479 118.992409 6320.638672 136.022812 2748.227295 136.040436 1948.355103 137.898788 666.938232 145.891861 911.51001 162.840042 1402.284058 162.893387 132355.390625 163.033371 549274.375 163.839966 640.446777 164.036758 28645.236328 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD9_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=MELAGXOBBSTJPI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428653 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428653 SCANS=226 40.149124 687745.3125 44.979374 2216573.25 46.057266 803599.6875 60.911072 726277.5625 79.054298 2090421.375 81.190865 694084.125 94.065102 2315264.5 106.065086 12396575.0 123.026245 26306688.0 124.029564 1241138.5 126.658295 701370.25 131.060699 1435674.0 132.067612 3887624.25 133.127426 711055.25 138.037155 32948652.0 139.039688 905351.5 148.021576 1102002.75 150.024567 23503150.0 163.032272 1983595.875 165.047943 438968352.0 166.051392 19810748.0 167.518234 736733.8125 183.843231 700034.25 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD9_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=MELAGXOBBSTJPI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428654 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428654 SCANS=231 54.730869 673563.0625 54.932076 615108.9375 67.527626 651708.9375 73.320419 660559.75 92.493622 644867.1875 132.852615 765165.1875 165.047928 587287744.0 166.051239 23737540.0 END IONS BEGIN IONS PEPMASS=187.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD9_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-5 Methylbenzothiazole M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)SC(=N2)N INCHI=MELAGXOBBSTJPI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428655 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428655 SCANS=181 46.065331 667.25415 58.065113 817.404663 74.096664 811.369263 113.071297 931.551025 115.050339 443.911469 116.072121 406.709717 158.228973 390.883331 159.081177 569.479248 186.022873 875.400635 186.111191 522.876404 186.149216 626.367859 186.221176 387.43808 187.030197 1105.908936 187.057159 748.913269 187.075623 704.187805 187.092834 493.320679 187.126007 919.873169 187.14389 6323.563477 188.09346 1263.716064 189.346817 392.771332 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD10_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-6 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)N=C(S2)N INCHI=DZWTXWPRWRLHIL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428656 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428656 SCANS=112 44.998375 6135.734863 64.669586 4847.568848 128.987122 5760.941895 136.022903 16786.765625 145.891037 22595.957031 148.031586 5635.164551 162.893646 88729.9375 163.033844 18546.599609 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD10_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Amino-6 Methylbenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)N=C(S2)N INCHI=DZWTXWPRWRLHIL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428657 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428657 SCANS=206 40.03167 946.450806 44.998341 1403.462769 56.043121 981.292419 82.030106 1095.510132 90.917778 1048.590088 94.704285 941.683472 94.980553 978.963623 118.99263 7685.330566 120.045677 1086.448364 128.217743 973.079346 131.061264 1314.658447 136.02272 47119.636719 136.04007 1945.626953 137.026398 1975.731812 141.998932 893.147278 146.616028 1035.86438 161.893936 1509.003418 162.837662 1182.00061 162.893524 179221.578125 163.033508 685092.0 164.036865 34506.6875 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD10_Pos-5uL_120-5.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-6 Methylbenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)N=C(S2)N INCHI=DZWTXWPRWRLHIL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428658 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428658 SCANS=256 41.305477 724274.8125 43.315804 624967.875 44.979324 2377021.5 51.941372 713535.0625 63.059692 778766.375 79.054138 2036421.5 94.064934 2256636.25 106.065079 15579348.0 107.072609 953063.25 123.026283 26136196.0 124.030014 1117820.125 131.060562 2111043.5 132.068069 4537698.0 138.037186 30943584.0 139.040695 1130041.5 148.021011 1057494.25 150.024521 29399416.0 163.032333 1443605.0 165.047943 442161216.0 166.051315 17071614.0 END IONS BEGIN IONS PEPMASS=187.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD10_Pos-5uL_120-5.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Amino-6 Methylbenzothiazole M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC2=C(C=C1)N=C(S2)N INCHI=DZWTXWPRWRLHIL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428659 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428659 SCANS=181 43.799507 395.685242 44.049522 608.750671 46.065151 482.108978 47.227348 360.95166 52.629745 343.4104 56.049644 2168.839111 57.069908 388.16098 58.065159 1008.448425 59.049099 444.004669 72.544937 392.464447 74.09639 5112.566406 75.099472 3118.37207 88.021492 470.573853 94.140205 373.774689 119.321709 360.026825 187.14418 965.888245 201.715057 375.968048 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD11_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=7-Methylbenzo[d]thiazol-2-amine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)N=C(S2)N INCHI=JNPSTPOSZUGYDH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428660 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428660 SCANS=465 68.72316 5025.34082 75.777138 4646.700195 78.639763 4884.910645 81.229218 4785.57959 112.186111 6300.31543 123.322304 5417.842773 145.891235 17347.830078 162.893616 99902.578125 172.155151 5436.586914 END IONS BEGIN IONS PEPMASS=245.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/anagyrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Anagyrine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-JHJVBQTASA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428661 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428661 SCANS=382 55.042583 56229.066406 55.053997 215184.515625 56.049332 121459.726562 57.057297 27022.402344 58.064785 143404.390625 67.053818 60053.734375 68.049728 85058.320312 69.069534 49855.4375 70.064774 2843652.5 79.055244 48388.824219 81.068771 37803.90625 82.064713 63350.890625 83.072937 60131.351562 84.080429 2146021.0 91.054771 31118.314453 93.069977 23772.695312 94.06517 48390.996094 95.08596 56123.492188 96.080467 2130283.25 97.86911 53749.554688 98.096085 112585736.0 98.323929 51772.480469 105.069214 31305.089844 106.064476 70302.617188 107.085136 61945.253906 108.080757 52402.074219 110.059837 738332.75 110.096443 205917.6875 112.076088 66723.71875 112.110466 42150.117188 122.059784 428156.34375 122.095764 76080.828125 124.111855 328532.3125 133.051254 62008.613281 134.059952 205407.875 134.096191 245617.390625 135.102234 26765.324219 136.076828 43767.699219 136.11203 643921.125 136.135178 46772.558594 144.078796 39721.4375 146.059616 124219.15625 147.066116 51980.980469 148.077927 99735.3125 150.127808 910437.75 160.075867 89501.4375 162.091446 459712.40625 162.120514 15922.724609 202.123993 30182.599609 203.1147 42650.433594 214.126831 51906.792969 216.13855 64421.367188 228.138611 32787.105469 243.150192 70757.257812 245.165695 7538768.5 END IONS BEGIN IONS PEPMASS=511.304 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/anagyrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Anagyrine 2M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-JHJVBQTASA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428662 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428662 SCANS=387 95.929848 12103.760742 199.712677 13166.245117 266.130157 16298.857422 267.147186 25008832.0 285.157715 132681.8125 308.172699 18041.365234 END IONS BEGIN IONS PEPMASS=267.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/anagyrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Anagyrine M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-JHJVBQTASA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428663 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428663 SCANS=2671 75.930893 12420.810547 79.526512 13891.158203 120.081261 104953.101562 186.172226 12355.164062 END IONS BEGIN IONS PEPMASS=163.034 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD11_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=7-Methylbenzo[d]thiazol-2-amine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)N=C(S2)N INCHI=JNPSTPOSZUGYDH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428664 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428664 SCANS=126 44.621384 5318.175781 72.590324 5935.405762 96.976616 6879.4375 136.02327 6991.091309 149.009628 15743.628906 163.0336 646730.1875 164.036758 118595.953125 164.895935 22687.728516 165.026886 24472.328125 165.043228 14962.883789 END IONS BEGIN IONS PEPMASS=489.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/anagyrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Anagyrine 2M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-JHJVBQTASA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428665 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428665 SCANS=391 107.526215 20156.011719 245.165314 13975078.0 489.325134 351568.625 495.28067 27545.742188 END IONS BEGIN IONS PEPMASS=165.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD11_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=7-Methylbenzo[d]thiazol-2-amine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)N=C(S2)N INCHI=JNPSTPOSZUGYDH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428666 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428666 SCANS=251 44.979366 1904172.25 45.995853 643140.25 67.661674 651450.875 79.054359 2220146.25 93.406883 621231.0625 94.065155 3511565.25 106.065063 11208762.0 106.335815 671111.375 107.244743 683892.25 123.026207 22319874.0 124.029732 713046.3125 132.068268 2994616.25 138.037109 24571222.0 139.041 976733.875 148.022797 746367.5 150.024506 22226718.0 151.027634 1187447.625 163.032303 1000322.875 165.047958 388387264.0 166.051285 18035670.0 END IONS BEGIN IONS PEPMASS=283.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/anagyrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Anagyrine M+K PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-JHJVBQTASA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428667 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428667 SCANS=412 61.917831 13048.827148 88.688362 12825.291016 99.959229 33165.945312 117.953201 14126.954102 117.970207 77118.398438 123.505547 12588.848633 END IONS BEGIN IONS PEPMASS=187.03 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD11_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=7-Methylbenzo[d]thiazol-2-amine M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C2C(=CC=C1)N=C(S2)N INCHI=JNPSTPOSZUGYDH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428668 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428668 SCANS=181 43.667744 449.815369 55.054169 679.031982 56.049526 2530.169434 58.065342 1430.545776 69.393082 421.020142 74.096703 1175.753906 75.099876 720.348999 88.021873 1030.733765 92.550095 452.047241 96.232285 486.556061 107.69014 407.301361 113.071426 576.754456 187.144455 761.591309 188.092896 734.641479 END IONS BEGIN IONS PEPMASS=375.107 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/atranorin.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Atranorin M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O INCHI=YLOYKYXNDHOHHT-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428669 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428669 SCANS=4034 96.959076 12929.519531 137.060684 12664.31543 148.87532 12738.258789 165.055298 140912.625 177.019241 143353.359375 179.034592 1227393.875 183.065079 74641.515625 195.029785 239364.390625 276.51059 16852.210938 END IONS BEGIN IONS PEPMASS=175.025 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD13_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Ascorbic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=CIWBSHSKHKDKBQ-JLAZNSOCSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428670 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428670 SCANS=214 41.003326 520974.4375 43.018948 546116.625 44.998192 193114.875 55.019001 315563.46875 57.034668 385612.6875 59.013844 6374649.5 60.017075 123585.25 67.018875 241420.3125 71.013878 3921378.75 72.017159 98335.648438 72.993034 233384.890625 73.029549 489788.125 83.013893 164510.484375 85.029388 217811.453125 87.008766 15188193.0 88.012047 317851.46875 96.993187 55748.738281 99.008751 105143.664062 104.029907 42460.828125 112.987518 43882.03125 115.003716 4869894.5 115.448837 37818.585938 116.006935 184277.40625 129.431 35002.914062 175.024155 105512.140625 END IONS BEGIN IONS PEPMASS=771.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/atranorin.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Atranorin 2M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O INCHI=YLOYKYXNDHOHHT-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428671 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428671 SCANS=4043 106.76976 8142.996582 121.441635 8419.730469 128.284683 9322.442383 145.856598 9166.865234 201.016388 89315.0 322.115295 13704.013672 428.52771 14306.114258 521.617004 14512.928711 END IONS BEGIN IONS PEPMASS=351.057 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD13_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Ascorbic acid 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C(C(C1C(=C(C(=O)O1)O)O)O)O INCHI=CIWBSHSKHKDKBQ-JLAZNSOCSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428672 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428672 SCANS=134 55.018963 5630.784668 57.034603 19106.195312 59.013859 479764.28125 60.01725 9464.448242 60.269444 1842.687012 67.019104 9861.264648 71.013893 481398.28125 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559.740112 162.032135 4419.592285 162.893463 144639.65625 163.035675 3195.835938 163.076447 105552.382812 163.892853 619.804932 164.034317 918.101746 164.080353 5934.338867 167.816574 594.482666 168.901672 594.420471 END IONS BEGIN IONS PEPMASS=679.301 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/canadine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Canadine 2M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC INCHI=VZTUIEROBZXUFA-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428708 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428708 SCANS=395 176.076035 54221.445312 340.154266 11718957.0 END IONS BEGIN IONS PEPMASS=317.03 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD35_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Myricetin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=IKMDFBPHZNJCSN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428709 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428709 SCANS=189 57.034576 33914.234375 63.023991 863191.6875 64.02739 29532.646484 65.003258 1372856.375 66.006409 19823.933594 71.670296 10949.095703 81.034599 132179.828125 83.013847 1054001.875 84.017036 20197.818359 89.173958 11125.196289 89.808121 11304.712891 91.018761 19623.46875 93.034424 30069.619141 95.013954 18024.800781 95.170097 11281.387695 96.021744 71503.171875 107.013809 2888320.0 108.017372 91346.148438 108.993385 71159.632812 109.029442 2487457.5 110.032883 84687.960938 114.634483 10855.847656 119.01326 28562.822266 120.021622 17108.732422 121.029663 13204.523438 123.008591 35614.460938 124.016632 139545.640625 125.024414 329582.0 126.027779 13124.232422 127.7351 12115.054688 131.05011 13424.904297 135.008881 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147.664566 11173.981445 151.003708 2693010.75 152.007599 101547.3125 163.003113 71401.15625 164.011612 18533.652344 165.019348 92801.710938 169.013718 17822.416016 178.998581 5771646.5 180.002151 260746.484375 180.751968 11676.009766 190.998917 95365.820312 192.006378 388277.09375 192.028961 18954.337891 193.014206 295385.5625 194.017487 13970.674805 203.104431 10428.030273 218.020554 10159.774414 225.943207 23511.431641 227.036026 67631.164062 229.052704 11096.106445 231.030014 14651.176758 245.044678 100886.703125 247.025635 22378.396484 255.030182 76103.445312 261.041321 22780.556641 271.024261 66505.664062 273.040833 54116.707031 289.034973 232748.8125 289.07251 20416.933594 299.020477 128100.015625 300.023926 17316.990234 316.022949 19055.080078 317.029907 23486762.0 318.033691 2145662.25 END IONS BEGIN IONS PEPMASS=337.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/chlorogenic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Chlorogenic acid M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=CWVRJTMFETXNAD-JUHZACGLSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428712 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428712 SCANS=471 67.053764 35479.773438 83.048676 35623.261719 89.039169 19461.728516 95.048866 101739.40625 107.049782 16172.764648 111.04409 16585.861328 117.03347 77653.085938 121.029602 14496.789062 135.043991 160463.953125 143.98494 13951.436523 145.028458 223865.84375 163.039276 1078265.5 269.355835 13002.772461 END IONS BEGIN IONS PEPMASS=319.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD35_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Myricetin M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=IKMDFBPHZNJCSN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428726 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428726 SCANS=140 57.034607 753457.125 58.038036 12929.078125 67.018944 15909.393555 69.034615 237140.046875 70.177872 7646.123047 73.459877 8377.007812 77.03981 54586.980469 77.892441 7839.070801 78.011208 19534.623047 79.01368 5811.285645 79.01902 174442.703125 79.024422 13755.105469 81.034607 617824.5 82.03804 25735.533203 83.01387 229120.578125 84.017738 9598.395508 93.034462 41530.65625 95.013901 61932.015625 95.05027 111356.0625 96.021919 18612.552734 97.029465 450131.125 98.032394 11899.552734 99.045486 14326.602539 105.034637 254625.046875 107.013893 416905.90625 107.050255 12962.957031 108.016998 8675.225586 109.029297 130049.523438 111.045235 235185.328125 113.061577 12755.058594 117.034523 9890.845703 119.8675 10003.132812 121.029549 75453.710938 121.066025 14763.391602 123.008759 220087.125 123.045151 39070.644531 124.004845 17639.728516 124.016701 565259.875 125.024323 19779908.0 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SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O INCHI=WMBWREPUVVBILR-WIYYLYMNSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428728 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428728 SCANS=118 58.90144 9209.366211 123.009308 35243.050781 124.017197 90957.53125 125.024529 3238227.0 126.027794 113929.0625 137.024384 198313.71875 139.040085 85979.84375 149.024979 12572.704102 151.038559 12894.756836 161.024551 1097434.125 162.027878 59541.917969 165.01973 178508.671875 166.024933 21076.119141 166.998184 88352.835938 167.035538 143605.375 168.006119 80319.203125 168.036545 14293.632812 169.014191 28184940.0 170.017807 1297888.5 177.055893 30357.326172 179.035263 279805.0 191.071167 11919.742188 193.014404 473152.0625 194.018707 26274.179688 201.056854 53557.257812 202.056824 17441.341797 203.034897 22679.267578 204.042374 20366.873047 205.014786 73762.734375 206.020554 10723.249023 219.066299 185544.6875 220.068619 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8771.558594 213.054337 46987.855469 215.03299 47889.121094 217.050323 24032.900391 218.056519 17002.990234 219.028564 46780.019531 219.064972 123503.898438 220.068008 11998.556641 225.934219 10870.376953 228.041153 133441.328125 229.049042 2095907.125 230.052643 187790.25 231.027542 14333.40625 232.036057 36017.3125 233.043213 38046.714844 239.035538 98342.15625 240.038528 9377.125977 243.028625 12632.229492 245.044235 61873.398438 246.050552 49425.132812 247.059433 269820.0 248.063995 15631.857422 256.038177 11656.120117 257.043945 1207925.0 258.047607 149760.53125 261.039185 13405.413086 267.027313 19327.273438 273.038208 7782.65625 274.046783 397698.125 275.053314 101559.15625 285.038879 512293.53125 286.04364 76925.28125 301.034088 117914.820312 302.038544 53203.472656 303.049347 3649605.25 304.05304 400150.78125 END IONS BEGIN IONS PEPMASS=406.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastine M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 INCHI=JZUTXVTYJDCMDU-MOPGFXCFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428751 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428751 SCANS=383 130.427399 13269.80957 190.086502 6243250.0 265.979065 12372.475586 302.082916 17568.794922 346.069458 69664.828125 361.093811 20654.53125 397.182434 13246.128906 END IONS BEGIN IONS PEPMASS=303.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD41_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Quercetin M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=REFJWTPEDVJJIY-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428752 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428752 SCANS=241 56.083755 3320.383789 58.207886 3308.057861 109.848991 3455.72998 112.630135 3345.587646 115.988708 3648.404541 121.915367 3571.085693 165.018707 8915.97168 225.925247 7599.16748 229.049713 12143.757812 247.059753 7313.784668 257.044647 16727.123047 274.046539 12362.617188 275.055023 6673.47998 285.042664 18059.857422 286.045135 6198.478516 301.035675 14563.588867 301.996979 8365.288086 302.042084 297311.75 303.049469 14475250.0 304.053162 1518380.5 304.169769 6876.62207 END IONS BEGIN IONS PEPMASS=348.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastine M-2H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 INCHI=JZUTXVTYJDCMDU-MOPGFXCFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428753 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428753 SCANS=2012 78.434669 14566.415039 79.628433 11711.335938 119.710564 12348.642578 180.781693 12645.1875 198.668106 12017.140625 304.10025 21398.375 END IONS BEGIN IONS PEPMASS=287.056 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD42_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O INCHI=SBHXYTNGIZCORC-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428754 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428754 SCANS=202 52.046474 28511.474609 54.326542 22499.96875 57.034592 139461.453125 63.024025 1745849.625 64.027466 59049.40625 65.003273 6026026.0 66.006439 113294.007812 78.867371 29994.339844 81.034859 82110.90625 83.013855 3154063.5 84.017136 54386.921875 91.055466 42954.234375 91.990501 25182.660156 93.034088 53629.976562 94.190186 26377.966797 94.811615 23968.707031 107.013824 8337010.5 107.049919 204761.171875 108.017052 302325.5625 108.993057 162510.828125 109.029518 963548.375 117.034561 41631.023438 124.016815 50495.691406 124.728851 24688.996094 125.024338 543645.5625 133.029861 169345.078125 134.03746 432802.03125 135.045059 44725232.0 136.048523 2072165.5 137.024719 190166.671875 151.003647 8035305.0 152.007233 356601.875 159.045319 162203.265625 161.024323 268773.75 165.019363 298337.625 169.014114 30506.919922 173.058502 28114.271484 175.039917 28700.046875 175.56102 25744.40625 177.019592 194181.546875 177.056946 28643.173828 183.045181 44674.511719 197.061737 27641.923828 201.056244 75963.625 203.034927 54236.371094 225.94194 213845.96875 269.046875 36574.378906 END IONS BEGIN IONS PEPMASS=767.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastine 2M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 INCHI=JZUTXVTYJDCMDU-MOPGFXCFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428755 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428755 SCANS=375 95.071198 10350.492188 118.169716 13335.067383 176.079178 34818.625 190.086655 105642.171875 323.092926 142343.296875 384.144409 28573738.0 END IONS BEGIN IONS PEPMASS=287.056 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD42_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O INCHI=SBHXYTNGIZCORC-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428756 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428756 SCANS=183 54.93718 23399.689453 61.038712 22538.052734 65.003777 95589.6875 82.061592 24763.697266 83.013931 159310.390625 107.013802 988481.9375 108.017143 41741.59375 109.020874 35171.683594 109.02961 544206.6875 125.024338 1619983.5 126.027946 65839.929688 135.045029 19145268.0 136.048477 908221.5 137.024384 28137.884766 148.532776 27210.96875 151.00351 50063840.0 152.006989 2121026.5 152.023132 62685.414062 161.023941 359297.34375 165.018875 171094.953125 169.014206 169073.59375 177.019379 249743.453125 201.055466 42193.671875 225.056366 79910.367188 225.927322 42235.121094 243.065445 52314.398438 269.045746 435161.75 270.048279 33575.0 287.055939 4707177.0 288.059174 483568.78125 END IONS BEGIN IONS PEPMASS=422.1 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastine M+K PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 INCHI=JZUTXVTYJDCMDU-MOPGFXCFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428757 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428757 SCANS=395 65.74173 11253.670898 81.597466 14508.857422 123.855286 12591.414062 190.086899 263176.5 END IONS BEGIN IONS PEPMASS=289.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD42_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O INCHI=SBHXYTNGIZCORC-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428758 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428758 SCANS=237 55.017933 10692.745117 65.038681 19964.304688 67.017838 185832.4375 67.022011 13890.083008 67.054527 7891.278809 68.997101 164492.734375 69.033485 92581.375 69.949829 9107.958008 77.038628 10843.1875 79.018234 8670.083008 79.054176 73966.0625 81.033356 18633.826172 83.012955 23767.957031 86.232346 7711.824219 89.03849 287956.40625 89.045494 13729.213867 91.054207 30290.103516 93.033508 120571.0 94.209618 9121.844727 95.04908 21793.152344 97.028198 59879.085938 105.044426 9618.094727 107.049011 208925.859375 108.05278 9716.745117 110.036804 19575.0 111.007637 224524.265625 111.016884 15646.94043 111.043922 182767.328125 117.033386 844005.5 118.036697 36662.335938 119.048637 8939.626953 123.043945 563310.3125 124.047249 27878.058594 125.023003 15260.508789 127.038513 11659.886719 129.019257 9685.714844 129.069489 10256.325195 131.04895 32005.945312 135.04393 1726610.125 136.04808 79614.570312 137.023163 54634.007812 137.059021 22632.962891 139.03894 198487.1875 140.042801 11924.383789 142.329956 7220.21582 143.048386 14926.474609 145.028229 1409105.125 146.031631 84543.773438 149.06015 11813.817383 151.038879 91726.460938 153.01799 10431971.0 154.021439 457102.71875 155.032822 14852.881836 158.059174 9161.256836 159.043961 125738.414062 161.059402 25372.101562 163.038773 3687527.75 164.042175 202191.515625 166.025955 51206.609375 169.064865 12394.012695 171.028564 55077.519531 173.059509 19054.154297 175.073578 12353.038086 177.054703 49203.21875 179.033783 288695.40625 180.037521 14870.782227 183.043243 10409.167969 185.059402 13083.03418 186.054428 58401.453125 187.038559 73228.351562 197.059189 28202.560547 201.053711 21804.871094 205.049545 87658.382812 206.051743 12515.362305 225.054489 16722.570312 225.627563 10389.761719 225.921646 10258.12793 229.050125 16777.982422 243.063004 17447.8125 247.059265 19111.414062 253.048569 14538.352539 254.053009 8742.629883 271.059845 67522.898438 272.062103 10672.68457 279.585907 8669.053711 287.054169 53221.367188 288.056946 26641.339844 289.069122 51712.207031 END IONS BEGIN IONS PEPMASS=805.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastine 2M+K PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 INCHI=JZUTXVTYJDCMDU-MOPGFXCFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428759 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428759 SCANS=1916 107.738808 9842.540039 134.620056 8019.742188 END IONS BEGIN IONS PEPMASS=289.071 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD42_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O INCHI=SBHXYTNGIZCORC-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428760 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428760 SCANS=236 76.151215 3935.283936 80.156227 4218.137207 89.040192 5246.470215 110.035469 5605.15625 111.007629 67043.09375 123.043922 87265.125 124.047333 10009.280273 127.038841 4600.442871 135.043564 10612.402344 137.02359 9179.446289 137.059052 17641.287109 139.038773 23195.455078 145.027771 18054.15625 151.038651 16438.869141 153.01796 1445231.125 154.021652 57177.300781 161.059387 30222.214844 163.038666 2801105.0 164.042114 151162.4375 166.025925 79778.492188 167.030136 15810.857422 171.028717 68057.75 178.02446 5419.212402 179.0336 362767.15625 179.068314 12179.214844 180.036789 14882.026367 187.038895 106278.8125 188.04274 7331.880859 201.053696 4632.994629 205.049438 50462.34375 223.06044 28113.064453 225.916519 5941.830078 225.938538 6448.883789 229.049957 10702.626953 237.978119 5233.858398 247.059189 62873.339844 253.048508 44992.558594 270.052887 14002.084961 271.059479 237524.515625 272.063873 24545.480469 287.054077 42922.164062 288.058777 32035.630859 289.069946 7644259.5 290.073517 748184.8125 END IONS BEGIN IONS PEPMASS=208.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastinine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastinine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1O)OCO3 INCHI=YOJQZPVUNUQTDF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428761 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428761 SCANS=429 56.964607 37152.441406 84.959419 360073.1875 90.90258 27301.535156 91.054008 61802.371094 93.90126 14392.402344 102.970139 14641.342773 119.049339 65390.0625 125.871445 26143.53125 131.930023 29147.986328 135.044403 102942.992188 135.485626 13575.654297 147.044739 21795.541016 149.060013 27632.566406 174.988052 14176.630859 177.055191 75572.9375 190.083603 14033.893555 193.072479 16184.118164 218.078827 12970.602539 END IONS BEGIN IONS PEPMASS=337.012 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD43_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Delphinidin chloride M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-] INCHI=FFNDMZIBVDSQFI-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428762 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428762 SCANS=182 58.4063 5257.293457 109.028847 6027.375977 124.015846 5471.839844 125.025482 6294.05957 137.024628 8569.486328 141.592773 6251.660645 145.908279 5019.497559 163.003738 8840.587891 175.004364 5976.219727 191.034958 7312.145996 194.177902 4912.222168 225.920181 21509.941406 225.952332 26472.990234 283.016632 5285.458984 293.403992 5770.42041 346.382141 4845.978516 END IONS BEGIN IONS PEPMASS=190.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/hydrastinine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Hydrastinine M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2C1O)OCO3 INCHI=YOJQZPVUNUQTDF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428763 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428763 SCANS=379 55.017788 21164.189453 56.049358 61478.945312 63.024498 14582.648438 65.038765 42185.785156 67.054321 15219.091797 68.049438 43783.925781 69.725479 12010.776367 72.937256 14810.253906 77.039543 19844.263672 79.054039 117073.734375 79.948723 26056.478516 81.754745 13268.302734 82.064453 18346.568359 89.039261 42802.132812 90.046471 18417.107422 91.054184 1226304.25 93.069794 119907.367188 94.064606 16766.980469 95.049232 49811.839844 103.054276 1166922.25 105.069878 160451.453125 106.064781 18905.601562 107.072845 33944.390625 115.054428 82112.882812 116.051041 15022.544922 117.035057 43942.824219 117.057495 687548.1875 118.065239 38524.488281 119.049377 910078.8125 119.072418 130517.5625 120.081261 40482.628906 121.065086 147515.5625 129.033112 33357.804688 130.065552 82105.070312 131.049515 2151395.25 131.072906 560285.875 132.081146 2602150.75 133.064941 72511.226562 133.089279 54713.445312 134.037064 23618.207031 134.061203 20149.617188 134.096695 512093.4375 135.044357 338031.15625 135.066528 23738.628906 137.06015 100019.953125 143.049698 36854.339844 144.081863 51199.6875 145.052704 248934.03125 146.060318 52181.894531 147.044037 172137.03125 147.068634 337848.875 149.060287 1400418.875 150.091476 63157.484375 159.044662 598941.9375 159.067719 28612.048828 160.077332 2275349.75 161.06012 555795.4375 161.085419 136685.53125 162.092072 204394.1875 163.076141 20657.90625 174.055862 467534.875 175.063629 3309523.0 178.314316 25601.660156 182.734787 13378.103516 188.071564 180575.6875 189.079773 58677.871094 190.08725 10000147.0 END IONS BEGIN IONS PEPMASS=677.285 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/jatrorrhizine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Jatrorrhizine 2M+H 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306.032654 489.356689 337.052979 574.949097 337.203979 567.601624 END IONS BEGIN IONS PEPMASS=675.27 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/jatrorrhizine-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Jatrorrhizine 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC INCHI=MXTLAHSTUOXGQF-UHFFFAOYSA-O INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428766 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428766 SCANS=1112 81.372124 13820.583984 115.840431 12540.566406 337.130707 30461.767578 338.139191 67667.757812 370.203766 14682.226562 675.247009 19903.5 END IONS BEGIN IONS PEPMASS=281.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/linoleic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Linoleic acid M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC=CCC=CCCCCCCCC(=O)O INCHI=OYHQOLUKZRVURQ-HZJYTTRNSA-N INCHIAUX=N/A 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39621.765625 67.055252 13112.834961 68.04908 21731.798828 70.065186 28028.806641 79.054344 25653.550781 82.065529 36456.347656 84.080612 83428.75 94.065147 35861.039062 95.072578 26485.5 96.080605 64834.332031 106.065697 23878.796875 108.080673 672360.4375 110.060036 60853.886719 110.096344 288513.875 122.060104 83235.125 133.052551 118593.859375 134.060318 59055.664062 134.097198 28576.097656 144.081329 23173.658203 146.060226 397916.0 146.097519 25879.777344 147.068939 41314.578125 160.075668 99368.625 162.09166 218014.703125 164.095291 33423.894531 205.13446 2582168.0 END IONS BEGIN IONS PEPMASS=315.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD48_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Cannabidiol M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O INCHI=QHMBSVQNZZTUGM-ZWKOTPCHSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin 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215.107468 6510.303223 215.142838 10644.961914 216.114044 5653.512207 217.122482 218566.25 217.159927 8723.425781 218.127075 31751.365234 219.13829 27006.533203 219.174469 11565.359375 221.153397 61780.050781 222.156494 6667.327148 225.128036 6117.64209 225.917038 4541.831055 226.13446 18970.599609 227.143234 13777.774414 227.182236 4738.813477 229.121689 13747.099609 229.158997 19380.505859 231.138229 360367.46875 231.170868 18338.216797 232.142273 39255.609375 233.15358 132144.90625 234.156784 13638.791016 235.16925 91458.210938 236.172226 6826.984863 241.159424 55107.152344 242.161865 7439.522461 244.146271 19839.998047 245.15361 59229.28125 246.157578 10777.231445 247.169601 103049.460938 248.172302 11093.003906 255.173553 10706.394531 257.154541 6043.032227 259.169556 370340.1875 260.172699 37965.269531 271.170227 6267.166992 272.175598 10457.368164 273.184967 21215.154297 282.199036 4050.544434 315.231384 19860.851562 END IONS BEGIN IONS PEPMASS=315.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD48_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Cannabidiol M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O INCHI=QHMBSVQNZZTUGM-ZWKOTPCHSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428790 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428790 SCANS=136 52.69482 4146.131836 55.054291 15346.856445 57.070011 6823.15332 59.04929 16985.517578 63.708393 3408.633301 67.054405 9741.849609 69.069923 95749.398438 70.073097 4176.558594 71.085587 25486.726562 75.439339 3675.698242 81.069901 591416.0 82.073181 21218.240234 83.049416 3986.546143 83.085724 23521.40625 91.048035 3751.686279 91.054176 18805.650391 93.069916 665316.9375 94.073242 36375.433594 95.085365 30733.96875 97.101265 34932.472656 105.069862 5426.630859 107.085617 187791.5 107.354523 3142.973145 108.093399 6230.29541 109.101212 273028.75 110.104774 15108.511719 111.044106 52712.546875 111.116837 33712.570312 119.085876 10875.509766 121.064957 6238.87793 121.100815 26660.392578 123.044189 49514.160156 123.116844 229628.875 124.120316 11567.137695 133.101334 5706.987793 135.116837 1113815.875 136.120117 74909.84375 137.060135 16918.960938 137.096024 4483.274902 147.115814 4919.598633 149.059906 13896.901367 149.13327 3710.969238 151.075363 21734.371094 159.116913 4492.720215 161.060608 4334.87793 163.075607 15413.458984 165.090881 32868.6875 171.080109 6848.408203 175.075348 4769.503418 177.090134 6758.48291 177.127502 44171.082031 179.106506 9885.609375 181.122375 482369.46875 182.125824 35531.605469 185.096542 4024.381348 189.092194 16139.508789 191.143417 7866.744141 193.122284 1825462.625 194.12561 145660.609375 199.147202 6582.76123 203.1073 11723.273438 205.122345 25248.326172 205.159256 4906.041992 207.137955 294865.09375 208.141541 29035.869141 213.162689 4488.166992 215.143066 7194.967285 217.122437 110117.523438 217.158676 10506.272461 218.126328 10024.979492 219.138474 102982.273438 220.14212 8552.994141 221.153625 526863.125 222.157242 51348.625 225.929901 5454.09375 227.143143 45033.683594 228.14769 6186.062012 229.127823 6658.34375 229.158569 22081.658203 231.138153 251559.953125 231.172119 12587.931641 232.141266 24856.681641 233.153732 563788.0625 234.156815 59782.160156 235.169296 589958.0 236.172424 52789.335938 241.158005 33372.828125 244.148666 4330.241699 245.122162 5320.736816 245.154083 112939.742188 245.189896 13963.487305 246.157669 12263.349609 247.169357 199924.0625 248.174271 17494.115234 255.174026 14431.259766 257.18985 10964.393555 258.160919 5119.93457 259.169281 1269545.625 260.137726 8073.749023 260.172882 151133.640625 269.225769 7774.544434 271.170807 6480.233398 272.176483 9968.487305 273.184845 131145.09375 274.187164 16924.591797 279.091034 4606.306641 287.235687 23702.982422 297.221466 160067.375 298.226257 18806.427734 299.202698 7023.025391 314.221985 10362.948242 315.231506 7500106.5 316.235352 1144285.75 END IONS BEGIN IONS PEPMASS=431.242 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/N_methylcytisine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=N-methylcytisine 2M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CC2CC(C1)C3=CC=CC(=O)N3C2 INCHI=CULUKMPMGVXCEI-VHSXEESVSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428791 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428791 SCANS=385 227.116257 22429496.0 245.12616 100228.726562 308.663757 13665.213867 END IONS BEGIN IONS PEPMASS=315.233 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD49_Neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=cannbigerol M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O INCHI=QXACEHWTBCFNSA-SFQUDFHCSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428792 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428792 SCANS=192 50.95475 7883.325684 52.185722 6176.368164 55.019028 43222.410156 65.039497 8513.529297 67.018936 78103.023438 67.055229 9979.382812 69.034592 7290.804688 73.154839 7386.438965 79.055435 69681.34375 80.026962 21532.808594 81.034836 28546.878906 81.07093 50626.285156 81.682716 6882.36084 82.605118 5521.92334 83.050491 6241.455078 93.034729 106038.796875 94.04277 68679.523438 95.050385 259387.1875 96.053391 8065.101074 97.065727 36912.0 99.758064 5994.629883 105.070877 18872.580078 106.042519 11015.591797 107.050438 139992.25 108.021408 10519.001953 108.057648 7945.845703 109.06601 148211.90625 110.037704 7243.102051 110.069923 9374.233398 111.081642 14599.286133 112.481392 7392.623535 120.058167 14539.949219 121.065979 16479.375 122.037453 954238.0625 123.042915 42356.964844 124.053604 11135.466797 134.037567 66356.632812 135.045334 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203.083176 33965.789062 203.107742 411874.8125 204.113892 51324.152344 205.123581 161726.703125 206.127365 14749.614258 217.122574 24834.744141 217.158829 12854.501953 225.928375 57319.28125 225.959305 14928.182617 227.144882 7997.067383 229.123505 18580.351562 230.131027 10143.366211 231.139282 378438.34375 232.143829 35551.6875 233.154846 75329.976562 243.139267 10523.758789 245.154953 284789.78125 246.157486 30973.978516 247.168961 7931.036621 258.160706 9085.999023 259.169983 8405.086914 271.244263 16752.583984 287.840027 6111.10791 315.233307 314848.90625 316.236755 38233.949219 END IONS BEGIN IONS PEPMASS=227.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/N_methylcytisine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=N-methylcytisine M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CC2CC(C1)C3=CC=CC(=O)N3C2 INCHI=CULUKMPMGVXCEI-VHSXEESVSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428793 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428793 SCANS=395 55.928711 17579.773438 55.93446 276777.4375 56.942223 25127.25 64.334183 12378.917969 70.941414 12901.529297 72.937477 59549.132812 73.945755 13292.298828 74.953186 31041.679688 84.960258 11561.209961 89.939659 15426.041992 90.947853 89329.703125 91.956192 18159.773438 99.581619 11081.848633 113.964287 49427.578125 114.971756 51539.253906 118.943497 39302.074219 118.967812 35984.792969 119.95137 14703.646484 119.975739 13805.326172 131.975037 15792.09375 136.953644 20437.382812 END IONS BEGIN IONS PEPMASS=315.233 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD49_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=cannbigerol M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)C)O INCHI=QXACEHWTBCFNSA-SFQUDFHCSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 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310.189331 7327777.5 END IONS BEGIN IONS PEPMASS=447.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/N_methylcytisine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=N-methylcytisine 2M+K PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CC2CC(C1)C3=CC=CC(=O)N3C2 INCHI=CULUKMPMGVXCEI-VHSXEESVSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428805 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428805 SCANS=413 71.947868 12783.274414 86.28022 13188.213867 227.115097 16839.324219 243.090118 3352719.25 285.375153 12649.579102 361.27478 13133.811523 END IONS BEGIN IONS PEPMASS=311.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD51_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Cannabinol M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O INCHI=VBGLYOIFKLUMQG-UHFFFAOYSA-N 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61914.609375 150.001846 3097.649902 150.020386 2244.076172 151.873795 1078.700439 END IONS BEGIN IONS PEPMASS=239.236 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/palmitic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Palmitic acid M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=IPCSVZSSVZVIGE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428811 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428811 SCANS=4632 55.054111 68094.59375 57.069736 203215.34375 67.054016 73412.390625 69.069954 18104.798828 69.119377 12125.920898 71.085419 29613.28125 81.069748 61404.628906 95.085762 48795.976562 159.393753 11892.248047 165.317657 11809.737305 188.100174 12808.073242 END IONS BEGIN IONS PEPMASS=149.018 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD52_Neg-CE30.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=2-Aminobenzothiazole M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C2C(=C1)N=C(S2)N INCHI=UHGULLIUJBCTEF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428812 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428812 SCANS=211 41.998486 3504.172363 44.99823 3480.23584 70.942757 1644.921509 93.946976 2442.273193 102.035126 13574.803711 103.931664 11633.795898 104.929237 2171.802246 106.0047 3453.204102 114.320488 1998.854614 119.926003 3199.504639 120.954323 2981.521729 122.007248 15212.574219 131.938232 3942.68042 132.934952 2625.564453 147.921494 2806.623291 148.040253 34893.726562 149.017853 1390115.875 149.995224 8859.383789 150.021332 73049.929688 END IONS BEGIN IONS PEPMASS=279.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/palmitic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Palmitic acid M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=IPCSVZSSVZVIGE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428813 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428813 SCANS=4332 57.4063 12290.604492 67.053802 18770.96875 79.054123 12575.474609 81.07016 11867.760742 119.038689 12544.024414 173.766815 12987.4375 257.03949 15430.169922 END IONS BEGIN IONS PEPMASS=151.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD52_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Aminobenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C2C(=C1)N=C(S2)N INCHI=UHGULLIUJBCTEF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428814 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428814 SCANS=261 40.059605 389310.375 48.05772 383618.6875 61.277977 394251.6875 62.204033 372389.375 92.049393 7561402.5 109.010597 11393783.0 110.013779 695758.0625 110.820854 368217.40625 118.052528 788012.875 124.021454 18072972.0 125.024353 816905.1875 150.022766 422343.03125 151.032303 248837504.0 152.035858 12811427.0 166.830215 365987.6875 END IONS BEGIN IONS PEPMASS=255.233 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/palmitic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Palmitic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=IPCSVZSSVZVIGE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428815 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428815 SCANS=2383 68.07045 13458.605469 70.38205 12516.947266 80.015495 12051.167969 88.605621 12431.647461 165.380173 12301.333008 172.997681 13388.772461 END IONS BEGIN IONS PEPMASS=511.473 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/palmitic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Palmitic acid 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCCCCCC(=O)O INCHI=IPCSVZSSVZVIGE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428816 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428816 SCANS=2389 70.690079 11223.678711 98.253044 11787.995117 255.232025 399375.6875 335.132874 13212.275391 END IONS BEGIN IONS PEPMASS=173.014 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD52_Pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Aminobenzothiazole M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C2C(=C1)N=C(S2)N INCHI=UHGULLIUJBCTEF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428817 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428817 SCANS=203 58.065109 5790.048828 68.51223 5816.895508 75.098503 5326.904785 94.650826 5738.677246 100.2248 5236.20166 101.240562 4900.883789 END IONS BEGIN IONS PEPMASS=165.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/p-coumaric_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=p-coumaric acid M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=NGSWKAQJJWESNS-ZZXKWVIFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428818 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428818 SCANS=1582 65.02005 24310.660156 75.516441 20613.417969 89.526932 22585.623047 119.049194 160945.53125 123.043968 71104.328125 124.086639 27924.921875 125.019882 22251.982422 141.978592 44340.765625 147.044327 8646464.0 165.055099 816671.25 165.106003 29918.822266 END IONS BEGIN IONS PEPMASS=147.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/p-coumaric_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=p-coumaric acid M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=NGSWKAQJJWESNS-ZZXKWVIFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428819 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428819 SCANS=1574 54.585514 20771.509766 59.459202 22973.857422 60.044449 33818.066406 63.022945 22395.626953 64.927254 191694.46875 65.038559 3023208.5 75.022865 53968.992188 90.047173 21402.550781 91.054359 8803803.0 95.049492 56329.621094 101.039391 48992.917969 105.045479 26220.490234 111.044533 62068.296875 119.049614 1212200.875 121.041374 28402.173828 129.045502 87318.054688 147.044205 75610.375 END IONS BEGIN IONS PEPMASS=187.037 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/p-coumaric_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=p-coumaric acid M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=NGSWKAQJJWESNS-ZZXKWVIFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428820 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428820 SCANS=1641 55.934544 16284.580078 67.630417 12604.492188 91.956573 14657.327148 96.961624 27965.435547 114.972076 46183.199219 135.948502 14358.484375 145.930908 41176.035156 163.941208 36162.234375 END IONS BEGIN IONS PEPMASS=163.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/p-coumaric_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=p-coumaric acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C=CC(=O)O)O INCHI=NGSWKAQJJWESNS-ZZXKWVIFSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428821 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428821 SCANS=777 65.039993 42286.3125 91.055725 135022.03125 93.03495 575738.625 104.026894 42587.664062 117.034729 118821.679688 119.050507 6188456.5 END IONS BEGIN IONS PEPMASS=370.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/taspine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Taspine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC INCHI=MTAWKURMWOXCEO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428822 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428822 SCANS=378 63.068302 11723.976562 79.352547 20161.363281 79.360458 16103.84668 93.127258 16742.890625 152.063507 65844.585938 153.068253 16363.323242 165.071381 172218.90625 166.079086 66487.960938 167.087357 164637.875 177.071182 105105.523438 178.079422 59323.3125 179.088211 58708.496094 180.059692 45933.90625 181.065857 52024.234375 182.074234 31398.539062 193.067123 87084.703125 194.074387 90563.390625 195.045395 15282.482422 195.082306 276579.4375 198.064392 31820.351562 205.066956 57733.0625 206.078445 21022.380859 208.053543 106128.09375 209.061157 86111.273438 210.070175 126730.265625 211.075073 35060.4375 221.062302 103897.09375 222.071136 107613.875 223.077927 372063.0 225.093826 43387.132812 226.064957 105160.445312 236.049362 303329.21875 237.057693 97278.320312 238.066452 107415.945312 239.073502 73377.414062 241.090408 60518.171875 249.059006 29849.429688 250.063339 44922.832031 251.073349 1310528.125 253.050354 88008.828125 253.096054 59357.6875 254.060226 314154.625 264.044708 71461.75 265.052612 91539.617188 266.061249 304998.0 267.030853 58996.625 269.08374 225393.484375 279.067383 236535.6875 280.040588 195500.765625 281.048492 374658.78125 282.05545 616198.375 283.063385 120955.460938 292.03421 33262.59375 293.04895 298105.78125 294.056061 1112414.125 295.029755 741805.75 297.078552 1384606.125 299.058746 87895.242188 309.043579 3723758.5 310.051453 11505926.0 313.038788 153674.453125 323.06427 44243.035156 323.708984 28102.275391 325.075073 71660832.0 326.448212 28956.306641 END IONS BEGIN IONS PEPMASS=761.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/taspine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Taspine 2M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC INCHI=MTAWKURMWOXCEO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428823 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428823 SCANS=2168 103.79776 9544.892578 274.271332 12816.526367 392.113831 251995.15625 394.330292 13996.802734 END IONS BEGIN IONS PEPMASS=151.032 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/MS Standards/Botanical Standards/20230308_Kellogg_Flow_Injections_KMD52_Pos-CE30.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=2-Aminobenzothiazole M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C2C(=C1)N=C(S2)N INCHI=UHGULLIUJBCTEF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428824 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428824 SCANS=251 41.119564 233993.828125 41.589088 280265.03125 45.524979 274886.46875 79.021881 302674.4375 88.677353 321471.84375 107.196793 296034.375 136.751205 246787.609375 151.032333 241882032.0 152.035736 12978559.0 END IONS BEGIN IONS PEPMASS=392.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/taspine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Taspine M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC INCHI=MTAWKURMWOXCEO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428825 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428825 SCANS=407 103.283455 12861.145508 155.625 17081.029297 178.317596 33657.046875 381.948242 12867.30957 END IONS BEGIN IONS PEPMASS=739.25 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/taspine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Taspine 2M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC INCHI=MTAWKURMWOXCEO-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428826 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428826 SCANS=386 103.005257 55112.164062 325.086212 673638.25 355.120392 66902.796875 369.978394 1031895.4375 370.029785 1322057.75 370.142761 36861556.0 END IONS BEGIN IONS PEPMASS=345.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Usnic acid M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428827 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428827 SCANS=3958 77.785416 13902.370117 178.278458 24377.091797 215.071594 18486.917969 216.076065 16120.861328 217.078323 23749.75 220.070557 17295.332031 221.073975 21614.751953 233.081543 39630.554688 234.085846 57232.53125 235.089493 107405.578125 245.071945 29190.898438 257.079498 17326.048828 258.084259 14287.447266 259.090576 17864.865234 262.082306 28729.115234 263.083801 60932.742188 269.074158 17098.125 283.092743 30406.355469 287.084473 30230.330078 311.086609 40703.136719 314.072968 21843.503906 317.057983 26451.255859 329.096954 52915.984375 332.080322 25842.412109 END IONS BEGIN IONS PEPMASS=327.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Usnic acid M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428828 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428828 SCANS=3964 87.329659 12374.558594 98.984947 24527.787109 253.090805 23406.177734 257.08255 16004.227539 263.074463 43811.300781 267.071014 19231.119141 281.084473 72210.875 284.072998 23038.501953 285.07843 21612.375 291.067871 38128.523438 309.078583 135770.546875 327.090607 111889.078125 END IONS BEGIN IONS PEPMASS=711.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Usnic acid 2M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428829 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428829 SCANS=4023 122.684349 12176.385742 367.079315 15356.588867 417.881775 12819.370117 466.369385 13062.761719 END IONS BEGIN IONS PEPMASS=367.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Usnic acid M+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428830 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428830 SCANS=3998 77.833603 13967.984375 133.706177 12774.743164 178.319778 31713.755859 371.940704 12981.875977 END IONS BEGIN IONS PEPMASS=343.082 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Usnic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428831 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428831 SCANS=2246 67.276428 12434.107422 71.902672 11682.356445 83.014183 375542.34375 125.589531 11752.294922 134.260818 12209.389648 189.056656 21771.822266 215.035858 19642.072266 231.066223 296474.5 255.065948 16137.287109 259.061432 83874.765625 313.034637 173749.28125 328.058136 150280.765625 END IONS BEGIN IONS PEPMASS=709.154 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=kellogglab/BSC/usnic_acid-neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Usnic acid 2M-2H+Na PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O INCHI=CUCUKLJLRRAKFN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011428832 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011428832 SCANS=2056 83.004066 23094.089844 83.016251 207908.421875 178.338379 12177.631836 191.821732 14416.958984 215.076843 16483.224609 231.072021 235249.8125 255.066284 18116.066406 257.08432 14392.213867 259.002991 32303.378906 259.067474 912228.75 299.099518 191345.171875 301.079102 102445.507812 313.043304 54432.070312 315.091644 30192.349609 325.079712 15017.09082 328.066681 1591471.875 343.090393 452683.4375 390.961823 12799.641602 END IONS BEGIN IONS PEPMASS=129.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/AZULENE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=AZULENE M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC=C2C=CC=C2C=C1 INCHI=InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431633 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431633 SCANS=642 62.22356 13413.871094 67.150299 13342.845703 69.33194 12653.05957 80.659142 10823.300781 92.778244 13196.454102 103.054581 50007.445312 110.524918 11683.342773 117.339958 14696.264648 119.295021 14442.498047 127.054169 25665.427734 128.062088 2030085.25 128.951584 16025.080078 129.044464 20552.962891 129.050034 53517.457031 129.069916 8408651.0 129.085815 45654.839844 129.089905 66321.976562 129.101349 21024.53125 130.03273 13842.568359 145.064697 248483.25 END IONS BEGIN IONS PEPMASS=181.05 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAFFEIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAFFEIC_ACID M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431634 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431634 SCANS=501 60.190651 228420.234375 74.950752 121669.773438 89.039169 409494.375 96.862312 175304.03125 96.86747 190973.09375 107.049416 297336.375 117.033173 625388.4375 119.049431 176170.65625 131.338333 121901.6875 135.044022 3772571.75 139.039032 483084.8125 144.504379 132027.734375 145.016357 251541.0625 145.028259 8574076.0 150.044998 103361.382812 162.994797 191200.6875 163.010437 879872.5 163.038757 131759608.0 163.060623 614603.625 163.067383 857340.625 163.075577 355995.125 181.049393 2380823.25 191.214539 136226.203125 196.738022 118286.015625 204.599319 107957.734375 END IONS BEGIN IONS PEPMASS=163.038 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAFFEIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAFFEIC_ACID M-H2O+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431635 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431635 SCANS=494 63.023849 184894.15625 79.054634 305738.8125 89.038971 1423842.5 91.054703 209338.34375 102.71949 96880.976562 107.04937 1399019.25 117.025307 212560.890625 117.033638 4588537.5 119.049179 140510.3125 135.043976 15876868.0 145.02829 14696714.0 145.036819 401220.46875 163.010834 293392.90625 163.038773 44736748.0 END IONS BEGIN IONS PEPMASS=179.035 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAFFEIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAFFEIC_ACID M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431636 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431636 SCANS=530 51.367001 405526.625 55.188557 402423.46875 60.846542 440569.28125 91.053894 506454.375 96.86261 348272.0625 97.234268 380365.1875 105.480652 556757.375 107.048309 589258.1875 112.461349 428137.84375 121.738182 375707.65625 134.036041 663836.5 135.016418 454952.40625 135.022766 1234258.375 135.043732 238048256.0 136.047363 2457032.25 136.056671 378818.15625 178.991898 625198.0 179.033829 161468240.0 180.037094 2025424.25 END IONS BEGIN IONS PEPMASS=359.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAFFEIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAFFEIC_ACID 2M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431637 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431637 SCANS=520 50.583981 28831.027344 60.484604 55323.429688 62.61414 31455.287109 70.156044 31615.898438 72.122887 29222.431641 86.390587 35406.386719 96.863937 61997.09375 98.468811 29422.296875 135.043732 718522.625 179.033875 6615595.5 179.614182 35158.457031 185.588577 36242.78125 362.90033 38404.324219 END IONS BEGIN IONS PEPMASS=400.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431638 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431638 SCANS=542 59.688755 6901546.0 60.0452 3998385.25 70.399773 2354767.0 75.960266 2449617.25 82.031662 2202097.0 96.86248 5940037.5 100.042877 6540373.5 103.123917 2653614.0 109.678146 2944450.75 174.82045 2581587.5 181.085358 3409186.0 234.112381 9883747.0 235.335495 2927765.0 239.109024 2687736.75 268.108215 4073969.0 276.12616 4406251.0 277.085327 3970849.5 278.094208 7242983.0 281.116547 9065399.0 282.12439 37203720.0 285.112213 16050788.0 286.120575 4685977.5 294.085968 5540690.0 298.117157 6522813.5 298.14624 6519099.0 299.128265 4362341.5 302.016876 2601708.25 309.111023 31506556.0 310.119568 61027312.0 311.115417 5369344.5 311.721527 2852401.0 313.106323 11256375.0 313.143646 40292080.0 316.153351 7569136.5 323.125275 3227655.5 325.131378 5106982.5 326.10611 5989800.5 326.141418 62373320.0 329.129974 2989256.5 330.134003 4920771.0 340.153107 25710730.0 341.096619 3128413.0 341.138092 100883112.0 350.137817 6690684.0 354.168091 5052027.5 357.157318 4823732.0 358.118774 6208306.0 358.164246 202751200.0 358.210022 5478861.5 367.140076 8400157.0 368.149139 27276930.0 382.164246 99057112.0 400.067505 8846310.0 400.174988 1588704896.0 400.259827 8382238.0 400.281708 7376688.0 419.727661 2988791.75 END IONS BEGIN IONS PEPMASS=821.326 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE 2M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431639 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431639 SCANS=604 71.254944 269590.625 72.618706 249303.890625 77.303276 282468.34375 96.86396 2640958.5 105.53772 1138151.125 122.784248 286812.40625 124.647293 289290.3125 132.155548 358438.75 343.577362 328299.59375 394.161743 19169460.0 407.132965 585775.5 422.004028 583526.5625 422.038422 1844970.875 422.062408 1417000.5 422.156616 262301696.0 422.251099 1575354.0 422.274048 1851052.625 422.308197 588138.1875 440.171844 504056.9375 447.844635 309847.96875 462.599579 308093.15625 505.273102 325710.625 638.002625 301691.28125 END IONS BEGIN IONS PEPMASS=422.157 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431640 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431640 SCANS=627 51.433678 592287.375 53.091045 579441.875 91.602135 605819.0 96.861565 1213309.75 96.868202 2529137.0 101.948341 641971.5 105.537857 1134876.125 221.328766 750488.875 265.223175 638543.625 379.13858 3673982.25 392.150757 780270.25 394.161896 85598560.0 407.133636 2233439.25 422.156616 230320480.0 END IONS BEGIN IONS PEPMASS=799.344 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/COLCHICINE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=COLCHICINE 2M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431641 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431641 SCANS=582 61.068661 55045.589844 63.207741 46319.558594 69.351219 52029.074219 96.862427 56147.257812 100.042664 63938.691406 135.896408 46304.097656 141.68985 58018.332031 168.370392 51813.195312 169.164368 51472.277344 285.547241 56903.519531 310.121063 65253.222656 315.848663 52640.257812 341.137085 197703.609375 358.164215 268800.5 382.162781 138390.03125 400.065887 86697.296875 400.174957 13488093.0 614.886963 54424.324219 654.337341 57263.75 END IONS BEGIN IONS PEPMASS=369.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CURCUMIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CURCUMIN M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431642 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431642 SCANS=524 59.954788 414228.375 59.957382 625506.1875 61.673016 306113.8125 65.908722 366297.40625 68.99781 681975.5 71.013237 320313.75 71.238266 350064.0625 95.451508 337184.46875 96.862076 610043.75 96.867645 704226.5625 118.08075 356967.6875 130.012939 314081.0 136.051926 434706.9375 137.059799 2609747.5 140.147919 366496.9375 143.048859 592203.125 145.028168 5242470.5 151.038864 7278639.0 151.075195 13364681.0 155.283615 320549.53125 161.04567 500820.34375 161.059509 15967389.0 166.797424 359881.40625 175.075302 14791935.0 175.087433 254174.15625 177.022507 1086715.125 177.054474 155872816.0 177.078979 471396.15625 177.087463 1463490.125 179.069794 1034838.625 193.049973 766957.25 199.074661 507494.8125 203.069916 3296161.75 213.054443 2692276.75 217.085907 1175415.0 219.064896 6583044.5 225.090439 1023420.75 227.070343 1101718.625 245.080383 9403148.0 253.085327 8447965.0 259.096741 3174577.0 283.09729 863267.625 284.100311 333235.46875 285.111725 66089536.0 291.101501 367644.4375 299.12793 2175350.0 351.125793 370697.46875 369.088776 699542.125 369.132965 7946990.5 END IONS BEGIN IONS PEPMASS=391.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CURCUMIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CURCUMIN M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431643 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431643 SCANS=617 51.125935 26378.742188 60.213516 41423.230469 60.341709 31829.746094 80.948402 37816.035156 84.230179 29950.310547 96.392387 31121.085938 96.867104 50976.101562 97.740524 31597.595703 103.874672 26151.785156 123.343636 28903.400391 135.962738 29974.248047 177.088593 172371.34375 207.098541 590682.25 259.564026 34518.679688 283.149536 168843.234375 318.818848 35072.183594 391.114471 5482563.0 END IONS BEGIN IONS PEPMASS=367.119 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CURCUMIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CURCUMIN M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431644 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431644 SCANS=740 56.838173 80268.6875 59.97422 103492.679688 59.976841 173842.578125 61.255886 81339.914062 75.435661 82596.929688 85.207054 88709.242188 90.200867 88263.546875 96.863472 204705.828125 126.66925 98112.4375 134.035843 4610206.0 135.013992 76633.421875 135.043564 112506.53125 149.059402 36130740.0 152.785065 79816.679688 158.035858 993630.375 160.015747 192483.859375 161.023102 296527.03125 173.043732 233563.953125 173.059509 19405664.0 175.038727 4432499.5 182.559738 79662.078125 191.070312 229013.34375 193.049271 438975.625 202.025894 599987.375 205.593033 96823.828125 217.049744 12636591.0 256.074036 178808.65625 352.095978 298593.96875 367.118011 2006619.375 END IONS BEGIN IONS PEPMASS=471.347 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ENOXOLONE M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431645 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431645 SCANS=530 52.367733 991900.625 52.36919 5077286.0 52.371975 24448630.0 53.844891 530496.9375 81.939056 682475.4375 84.375961 561734.25 87.665726 686533.4375 91.900177 635589.25 95.085602 2769378.75 96.863419 3616832.0 107.085869 785879.0625 109.101418 979988.1875 110.353149 563064.375 117.834908 2482931.0 119.085815 1002934.3125 121.101028 1390637.875 123.117607 759846.3125 131.867279 631964.0 135.116257 3294934.5 149.132675 837228.5625 161.132736 1225007.75 163.147827 661429.3125 173.13269 692531.875 175.14798 3205472.25 176.683365 500550.53125 177.163437 2410892.0 179.142578 801600.125 189.163696 7731645.0 191.178894 4028469.25 201.162933 551933.8125 207.174469 996990.1875 209.188828 696548.1875 213.164001 942994.125 215.144455 612128.1875 217.158478 4491324.5 235.168594 9582429.0 245.191132 753024.0625 257.191376 604374.3125 262.093842 615154.9375 263.163971 5999159.5 269.120728 596525.6875 271.205505 608136.5625 277.179443 940058.25 291.195679 2127383.0 291.471832 617795.0625 303.195526 768154.5625 317.210968 7383773.5 338.474182 575546.125 341.430237 627449.375 389.319458 2077470.25 399.235748 615756.75 407.328979 5839368.5 425.340332 5939506.5 435.324921 2229322.25 444.68927 660914.9375 453.336395 3934531.0 471.206635 2723487.5 471.346252 445392640.0 499.4104 696929.3125 END IONS BEGIN IONS PEPMASS=963.668 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ENOXOLONE 2M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431646 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431646 SCANS=660 70.782074 64297.980469 80.045174 77395.664062 83.630333 74398.203125 91.842522 71901.796875 93.165062 68255.585938 96.867523 72992.515625 97.181984 74123.125 120.960648 79781.75 123.330147 268639.34375 125.551842 100854.484375 127.832275 91861.695312 399.554108 78366.25 476.246857 94434.953125 476.356964 103945.8125 493.175995 444820.40625 493.327881 68525000.0 493.444733 358185.0625 493.476868 359779.0 494.334961 205083.328125 511.136993 116603.40625 511.338745 39518384.0 512.34375 118153.5625 534.355042 2038354.125 END IONS BEGIN IONS PEPMASS=493.329 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ENOXOLONE M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431647 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431647 SCANS=617 54.092678 116150.9375 54.811523 784234.1875 54.814476 2957161.0 55.468472 204742.515625 56.812538 470993.96875 56.815678 1888977.375 59.373085 129206.367188 61.749393 99865.96875 65.857834 101263.3125 94.160576 91901.640625 96.635513 113105.765625 96.861443 318415.09375 96.868324 458856.59375 103.010773 90790.046875 107.039429 97911.203125 116.022087 88084.742188 123.330482 264341.09375 125.551414 166310.4375 127.832718 98219.804688 262.429108 113890.1875 292.498718 108293.671875 341.348724 114214.03125 476.254456 144807.96875 493.181122 328650.8125 493.327911 57048016.0 511.338776 34687896.0 END IONS BEGIN IONS PEPMASS=941.687 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ENOXOLONE 2M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431648 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431648 SCANS=513 68.790405 322590.28125 96.788734 245938.125 96.86264 331324.78125 96.867813 357136.0625 99.515831 264772.125 117.834923 1336434.375 158.763443 266351.28125 189.163696 603168.6875 191.179321 324547.90625 235.169418 881599.5625 263.163788 627549.0625 407.329834 503843.375 425.339508 469041.4375 453.335358 1097458.875 471.207458 2392722.0 471.346283 373078720.0 471.454193 1573936.625 471.487457 2612551.25 649.725037 341803.96875 775.207153 363243.28125 END IONS BEGIN IONS PEPMASS=469.332 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ENOXOLONE M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431649 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431649 SCANS=483 52.1465 524861.625 52.149254 2605228.25 59.506954 262343.96875 72.967537 64815.480469 78.916733 46820.898438 86.081917 55088.429688 96.862061 156895.15625 96.868683 102107.0625 117.331261 87094.101562 147.042267 54323.117188 155.116241 52513.421875 188.025269 65826.890625 190.694275 61353.617188 268.738159 58203.640625 355.676208 64776.050781 373.915283 72769.984375 404.982513 66739.4375 434.070496 65641.414062 469.332001 47450344.0 END IONS BEGIN IONS PEPMASS=939.672 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ENOXOLONE 2M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431650 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431650 SCANS=482 67.96846 56973.5 85.647285 59628.839844 96.862732 177977.8125 101.286293 62902.835938 101.489342 68345.273438 117.332581 129564.234375 152.808929 67614.085938 213.776703 58411.742188 215.556793 65963.226562 270.573395 66817.929688 412.31131 69688.226562 450.903809 78698.085938 469.331818 70791672.0 469.470917 380935.40625 577.547668 77426.46875 618.99884 76597.257812 END IONS BEGIN IONS PEPMASS=961.654 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ENOXOLONE_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ENOXOLONE 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431651 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431651 SCANS=503 74.147675 7085.657715 89.41333 8244.250977 96.862564 27043.072266 96.869537 16275.349609 106.846657 63251.4375 106.854836 208439.71875 120.852028 7953.256348 216.829742 7951.336914 219.10878 7429.416504 258.577698 8599.995117 279.29129 9679.904297 315.024323 10467.87793 315.922821 9376.116211 469.331909 327175.0625 471.084198 9089.541016 475.261566 8199.854492 559.346863 10799.362305 621.189514 9338.515625 822.414978 10691.267578 868.827881 12030.555664 892.07196 10549.274414 961.251709 23156.042969 961.653809 4160536.0 END IONS BEGIN IONS PEPMASS=169.014 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/GALLIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GALLIC_ACID M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431652 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431652 SCANS=536 59.938999 653604.8125 68.029549 287082.6875 69.032936 869514.3125 77.094162 221845.65625 79.524567 218492.96875 81.032959 1041549.0 82.946732 235533.515625 96.866043 791566.8125 97.027962 1257790.375 100.669052 375353.84375 100.675911 271383.5625 101.971619 233447.234375 125.022888 125898920.0 125.042267 920096.375 125.052856 467668.125 126.026367 2610598.75 134.908401 230494.796875 169.012924 114168288.0 169.043274 814826.625 170.016235 3918974.0 175.50383 254084.15625 END IONS BEGIN IONS PEPMASS=339.036 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/GALLIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GALLIC_ACID 2M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431653 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431653 SCANS=537 60.584503 22352.257812 72.812073 19598.068359 72.899307 20422.304688 83.379051 22376.917969 103.943604 22630.785156 125.022911 414481.5 144.47374 22550.03125 156.39209 21560.253906 169.012939 7102578.0 169.04248 39300.253906 253.092712 24909.197266 339.199768 111034.40625 END IONS BEGIN IONS PEPMASS=361.018 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/GALLIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=GALLIC_ACID 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=C(C=C(C(=C1O)O)O)C(=O)O INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431654 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431654 SCANS=491 71.790123 8453.354492 86.139297 7485.853516 94.899879 8786.352539 96.86293 10442.786133 96.868195 10122.397461 98.882286 7777.674316 123.007599 7823.721191 125.022835 132932.15625 140.367447 8355.833984 150.101074 8523.765625 154.411285 8194.710938 163.000641 8237.244141 169.012924 3076459.5 END IONS BEGIN IONS PEPMASS=285.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/PHYSCION.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=PHYSCION M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC INCHI=InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431655 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431655 SCANS=710 54.188938 176908.421875 54.475204 145381.40625 60.224285 324729.0 71.268394 509336.5625 73.974167 160781.484375 81.036194 156493.84375 96.86441 390168.65625 97.381126 154529.03125 120.034508 171954.4375 134.58403 187178.203125 225.360687 195353.125 240.033371 176876.046875 270.051056 290772.375 285.009888 1241453.875 285.075378 186037056.0 285.141632 1260747.875 285.296082 983564.0625 END IONS BEGIN IONS PEPMASS=283.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/PHYSCION_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=PHYSCION M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC INCHI=InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431656 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431656 SCANS=717 55.442364 2970.635742 61.313175 2456.161377 72.071808 2554.589355 91.340317 3224.081055 96.866699 2834.792725 121.12587 2638.48584 146.981583 8829.106445 218.13649 2685.317383 240.041382 38718.140625 268.037567 15989.373047 283.060913 849700.75 283.127106 6571.327148 283.262024 16667.746094 284.07016 2651.328613 END IONS BEGIN IONS PEPMASS=373.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/TANGERETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TANGERETIN M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431657 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431657 SCANS=566 51.87328 3583494.5 87.723717 3707391.0 93.281273 12633639.0 94.985748 3254271.5 96.86554 24564056.0 160.103943 3924788.25 176.550201 3784677.75 297.075806 4065017.75 312.097626 24452752.0 325.069855 38111228.0 327.086304 16571842.0 329.100922 9139799.0 340.093384 7357586.0 343.080597 490034336.0 358.104065 598061376.0 373.029083 15940338.0 373.051361 11498610.0 373.127502 2578193152.0 373.223938 15742857.0 END IONS BEGIN IONS PEPMASS=767.231 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/TANGERETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TANGERETIN 2M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431658 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431658 SCANS=609 55.141823 444064.4375 59.754055 1167709.25 60.213783 439893.15625 60.390507 436243.3125 61.50948 452775.5 63.739555 479792.0625 91.027283 503617.3125 96.865059 1634203.75 97.194611 471806.03125 98.776466 1852563.125 168.641296 487485.375 226.312164 523303.625 365.062256 14875985.0 380.085999 47969280.0 384.302002 506287.25 388.060089 526619.875 395.003113 3028863.0 395.023621 2062679.75 395.109528 385852992.0 395.194824 2157861.75 395.216614 2992349.25 413.118927 1933311.125 436.136078 2199041.75 469.312988 525483.5625 613.162903 637368.1875 END IONS BEGIN IONS PEPMASS=395.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/TANGERETIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TANGERETIN M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431659 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431659 SCANS=598 51.832458 229306.46875 94.746414 231754.78125 96.861687 1147369.625 96.868767 1070521.0 131.060837 240351.03125 157.038208 255803.46875 205.739273 268614.1875 266.713196 272370.9375 349.067688 390460.34375 365.062622 41594900.0 365.899506 391307.53125 380.08606 30842682.0 383.075653 314223.09375 395.109619 55470508.0 END IONS BEGIN IONS PEPMASS=153.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/VANILLIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=VANILLIN M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=O)O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431660 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431660 SCANS=548 61.012039 198931.953125 65.039276 8462407.0 65.04277 298487.375 66.212105 210797.671875 93.021828 342508.09375 93.033897 53178196.0 96.866592 307947.5625 97.065445 475048.375 107.049362 389005.125 110.036438 4582443.5 110.577866 185255.90625 111.044243 48640812.0 125.040588 596310.9375 125.059731 82349760.0 134.059891 898738.5625 152.042145 339575.28125 153.028763 350432.625 153.054428 45371796.0 158.224258 194128.140625 159.39325 186882.703125 END IONS BEGIN IONS PEPMASS=151.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/VANILLIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=VANILLIN M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=O)O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431661 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431661 SCANS=590 55.075268 46134.871094 59.517124 45940.5 67.33461 45799.660156 68.545525 42328.105469 73.51165 49806.519531 84.1987 47910.035156 92.566063 46059.097656 92.926308 630668.8125 108.020081 180447.921875 135.981598 64880.855469 135.993484 288998.9375 135.997772 200199.796875 136.015152 40064636.0 136.031693 217238.359375 136.036957 287321.71875 136.042297 94171.203125 137.018326 642240.4375 144.59256 42022.148438 151.038681 9475367.0 152.042053 243020.75 158.004929 47626.898438 END IONS BEGIN IONS PEPMASS=179.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap 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161.059479 123541704.0 164.046509 1488495.125 179.070007 216669088.0 END IONS BEGIN IONS PEPMASS=161.059 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/B4_HYDROXY.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=4-HYDROXY-3-METHOXYCINNAMALDEHYDE M-H2O+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=CC=O)O INCHI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431663 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431663 SCANS=521 51.425877 15237.447266 55.018669 58234.113281 60.085117 34638.660156 64.400085 12767.964844 70.61882 14638.607422 79.054749 49002.132812 91.054611 69872.007812 96.864067 29408.558594 102.046875 36474.363281 103.054482 201360.90625 103.134674 16124.707031 105.062836 26677.699219 105.070145 1132540.875 105.077492 35974.449219 115.054436 275523.125 115.061981 26066.949219 118.041458 183544.890625 129.032944 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162.058807 971836.8125 162.066696 384827.875 163.034546 1225836.75 177.054474 50063784.0 177.08638 289819.875 178.057938 665951.0 END IONS BEGIN IONS PEPMASS=377.101 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/B4_HYDROXY_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=4-HYDROXY-3-METHOXYCINNAMALDEHYDE 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C=CC(=C1)C=CC=O)O INCHI=InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431665 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431665 SCANS=605 60.499676 4535.612793 60.502411 4666.22168 73.023918 3796.392822 87.151505 3505.012451 96.864517 7509.683594 100.964508 4086.273926 104.952377 57325.289062 112.98407 9043.138672 117.921509 4570.465332 123.832237 4296.23291 132.456528 4080.291504 147.586624 3698.929688 162.031128 86185.320312 172.940201 5310.041016 177.054489 1176962.125 187.60701 4853.276855 362.076752 4619.952148 366.061798 4147.163086 377.099854 8288.429688 END IONS BEGIN IONS PEPMASS=306.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAPSACIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAPSAICIN M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431666 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431666 SCANS=530 51.023663 2145311.0 69.070473 4707865.5 74.287041 1574197.5 74.983459 1875880.0 79.921761 1831666.125 81.070358 3936111.25 84.081245 2845593.75 89.174896 1793492.75 89.715836 1836049.25 93.070381 2490702.75 95.086006 3593739.0 96.266899 1965031.625 96.865402 9232739.0 96.869743 2093600.0 97.065018 3991079.0 100.076233 3647049.5 105.070396 1909965.75 105.468788 1951609.5 107.085747 4560005.5 109.101685 9676965.0 114.091446 10644174.0 122.035988 4388794.5 123.116875 4972551.0 126.091553 13652486.0 133.101181 25692502.0 135.116547 16524205.0 137.025436 2729723.0 137.037872 11006088.0 137.059555 1499734528.0 137.076981 6559243.0 137.081528 11109569.0 145.309647 1840982.5 151.111389 13273264.0 153.127045 31752896.0 170.153641 36707500.0 182.153748 72635936.0 215.01387 1773049.25 243.496796 1994751.5 306.205322 12051033.0 END IONS BEGIN IONS PEPMASS=633.387 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAPSACIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAPSAICIN 2M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431667 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431667 SCANS=575 51.843651 412669.3125 68.93261 426413.0625 70.207558 368142.8125 81.955772 457092.59375 82.046417 816579.3125 89.831619 397956.1875 102.459572 355381.03125 105.367546 380179.15625 114.817657 368684.6875 140.753448 389008.90625 328.107483 1668921.75 328.187714 206312064.0 328.269592 1623193.125 END IONS BEGIN IONS PEPMASS=328.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAPSACIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAPSAICIN M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431668 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431668 SCANS=621 50.548546 479185.5625 54.912182 490445.09375 75.943237 524658.0 78.11335 677332.1875 83.705681 477510.53125 86.982689 460010.46875 91.337906 482338.53125 96.864922 2726876.75 97.376495 431855.53125 137.870621 451518.3125 145.891495 506146.5625 158.440857 470324.46875 167.315979 544157.625 171.338013 481590.09375 210.72583 480680.9375 219.995178 505619.15625 328.187683 94503208.0 END IONS BEGIN IONS PEPMASS=611.405 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAPSACIN.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=CAPSAICIN 2M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431669 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431669 SCANS=585 69.070595 577256.625 96.86364 2451204.5 109.101677 817130.125 112.165482 570049.5 114.091393 831532.25 118.456902 505549.53125 126.091286 747586.8125 133.101028 2019589.75 135.11673 1152583.625 137.059586 217301744.0 147.116455 696268.875 151.111862 1885426.5 153.127289 2410974.5 170.153778 10258545.0 182.153793 24805962.0 306.20575 14639384.0 323.523682 531837.0625 498.727631 785764.625 514.722534 585927.1875 END IONS BEGIN IONS PEPMASS=304.192 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CAPSACIN_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=CAPSAICIN M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431670 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431670 SCANS=501 56.915024 50675.601562 58.028267 1135047.75 59.946358 118209.976562 93.521782 49685.148438 96.861549 59538.089844 96.866623 125256.21875 115.049065 51987.5 125.495178 54138.199219 149.082596 60893.195312 155.469574 63274.019531 168.108475 165940.4375 168.138138 21273452.0 168.167755 160623.25 212.128464 99174.289062 219.450027 54541.835938 304.191193 79749.875 END IONS BEGIN IONS PEPMASS=149.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CINNAMIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRANS_CINNAMIC_ACID M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC=C(C=C1)C=CC(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431671 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431671 SCANS=472 51.043358 23681.546875 60.346584 32395.552734 61.057171 22014.826172 66.276512 18535.699219 77.039261 37486.011719 81.320511 20630.777344 96.864243 42790.6875 103.054527 2000623.875 107.049179 34972.539062 107.765488 21837.101562 114.860901 27229.271484 131.02858 78687.648438 131.049103 11558723.0 131.069489 86431.15625 149.023102 87232.539062 149.059631 229772.71875 163.656067 22307.050781 END IONS BEGIN IONS PEPMASS=131.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CINNAMIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TRANS_CINNAMIC_ACID M-H2O+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC=C(C=C1)C=CC(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431672 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431672 SCANS=477 51.023792 37517.644531 53.039459 79419.929688 58.728638 31362.601562 72.477547 33710.617188 77.039047 75510.867188 89.906792 39937.976562 95.049469 240595.953125 96.866814 42685.792969 100.640274 33985.851562 102.046455 73180.265625 103.040352 92275.0 103.054535 16824462.0 103.06546 115900.382812 103.068375 76628.515625 105.045303 50096.117188 131.049088 7451369.0 137.406219 41261.039062 144.080505 73190.875 END IONS BEGIN IONS PEPMASS=147.045 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/CINNAMIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=TRANS_CINNAMIC_ACID M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC=C(C=C1)C=CC(=O)O INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431673 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431673 SCANS=578 60.667397 2835.678955 61.986759 6193.791992 65.022049 2054.093018 75.219337 2052.646484 79.610023 2095.193604 82.692345 2215.892822 89.022774 66288.351562 91.740517 2145.240234 94.819191 2322.208984 97.93261 2206.442383 103.053566 6953.115723 119.048607 20852.40625 146.98262 3181.246338 147.043762 339741.3125 148.047012 9939.433594 END IONS BEGIN IONS PEPMASS=361.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431674 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431674 SCANS=508 59.814346 97357.820312 60.317707 37491.863281 96.863106 118038.554688 96.868858 44484.027344 111.293732 43573.257812 135.043732 255452.90625 139.038986 456187.125 145.02829 162550.609375 163.038742 11065310.0 177.087708 45318.0625 181.049393 536989.625 197.32338 41803.328125 233.546249 49033.265625 302.209808 42407.101562 302.640259 44210.804688 END IONS BEGIN IONS PEPMASS=743.158 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID 2M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431675 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431675 SCANS=664 60.226807 168737.765625 62.545387 67725.601562 65.284203 77107.03125 78.126465 68030.351562 82.015495 76465.710938 85.471924 73514.203125 96.866035 185322.375 149.499588 64848.421875 163.038849 531363.6875 175.035599 377114.875 181.409256 69350.015625 183.719635 69247.445312 185.020721 12544333.0 203.03125 1913136.0 203.05011 87026.875 221.041718 12308529.0 239.052475 134008.265625 247.334656 83874.757812 326.645935 76836.796875 353.506165 80598.125 355.147827 85980.632812 383.07312 15948925.0 386.181976 77683.546875 401.078918 105267.96875 424.102142 117538.609375 507.823151 79293.515625 557.177612 85384.0625 563.116211 205610.546875 END IONS BEGIN IONS PEPMASS=383.074 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID M+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431676 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431676 SCANS=608 52.579018 67859.578125 64.164902 70640.914062 74.782654 98185.445312 83.291588 73326.5625 83.843086 72220.859375 130.9133 73512.351562 136.420303 73706.0625 136.990845 79726.914062 163.038773 3267321.75 175.036331 733475.25 178.207184 76345.828125 180.129456 68305.882812 185.020737 13369550.0 203.012085 58601.765625 203.031082 2274708.0 221.041672 19973076.0 239.051895 219745.953125 268.318573 82884.515625 268.708008 93854.585938 307.017181 96581.484375 383.073212 2782106.0 END IONS BEGIN IONS PEPMASS=721.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID 2M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431677 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431677 SCANS=486 65.675262 16994.001953 77.038773 17247.609375 78.473251 15442.217773 84.654007 16951.5 87.834198 15997.24707 90.078888 19535.755859 90.669441 14731.59082 93.354172 17062.443359 103.468575 17137.832031 106.966034 16592.449219 134.587128 17579.582031 135.043884 157803.796875 139.038818 226345.875 141.299942 20379.519531 141.494263 16774.318359 145.027954 42517.566406 158.298691 17609.021484 163.038757 6271125.5 181.049286 1052674.0 233.042816 20783.082031 248.002701 18652.4375 283.059723 90603.4375 304.485077 22251.511719 325.070099 435138.84375 329.142792 21041.988281 425.452393 18034.253906 462.645111 20126.289062 507.387451 22809.339844 535.316833 18132.671875 543.450745 20164.220703 621.888 20166.949219 END IONS BEGIN IONS PEPMASS=359.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431678 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431678 SCANS=518 53.688129 129475.203125 61.704269 126148.929688 72.991447 3021511.75 72.995461 207968.125 88.58326 147803.96875 92.281204 145269.015625 96.861763 286254.03125 96.868111 357574.875 104.646042 150335.859375 113.073563 142045.09375 123.043945 177016.53125 133.027512 278430.96875 135.043655 2557554.5 160.9953 536023.25 161.023102 92517416.0 179.0177 299112.46875 179.033768 8435102.0 197.008194 220799.609375 197.044571 42096984.0 223.02301 241976.96875 359.07663 1481962.375 END IONS BEGIN IONS PEPMASS=719.162 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID 2M-H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431679 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431679 SCANS=501 58.922401 92852.0 59.782928 264930.09375 64.439133 87785.421875 71.995453 89320.398438 72.9916 267117.0625 75.821709 80307.117188 96.86203 115484.039062 96.867302 206411.40625 100.540718 78285.640625 119.375641 96016.976562 126.787193 83144.875 135.043411 372040.625 136.939804 95711.257812 161.023071 27267006.0 161.050659 195413.5 179.033813 1829616.5 197.025696 176183.890625 197.044571 9108153.0 204.884995 108169.195312 214.13562 80586.734375 223.023102 210247.96875 249.54335 83414.429688 315.090057 138165.671875 359.077087 9959547.0 414.501312 112248.898438 695.936218 101511.945312 719.388367 94550.304688 END IONS BEGIN IONS PEPMASS=741.144 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/ROSEMARINIC_ACID_neg.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=ROSMARINIC_ACID 2M-2H+Na PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25) INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431680 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431680 SCANS=689 57.542351 26426.460938 59.697498 33495.847656 59.700199 88174.171875 61.282841 27918.990234 65.423492 24484.210938 70.406471 25897.931641 94.271454 28438.328125 96.864082 103176.679688 112.486366 26261.685547 134.57431 34376.921875 135.043686 426709.71875 161.023132 848816.375 173.357941 29888.541016 179.033829 3356236.0 179.045532 62593.445312 192.645493 27068.234375 197.044754 417601.0 201.015991 1950507.125 201.030685 23506.837891 219.004944 63660.011719 219.026688 1803677.875 224.543289 35042.1875 278.328369 30310.517578 337.069122 101365.632812 359.077057 585730.25 381.058929 6021446.5 417.081299 163336.953125 756.201233 35140.429688 END IONS BEGIN IONS PEPMASS=251.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/SCLAREOLIDE2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=SCLAREOLIDE2 M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431681 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431681 SCANS=392 55.054832 36323.878906 56.783688 19724.914062 57.07056 47332.636719 61.01125 45762.109375 67.05484 29512.808594 69.070396 97477.226562 76.091026 15835.37793 79.021919 23585.824219 81.070419 159300.859375 83.086029 140063.359375 83.695435 14637.445312 85.101624 26048.923828 90.244713 16534.308594 93.070038 36639.710938 95.085907 483750.59375 97.065056 34110.535156 97.101517 140751.359375 98.98452 36427.460938 105.069351 17698.421875 107.085785 79086.085938 109.093758 20442.78125 109.101364 813610.875 109.106842 15175.220703 109.109062 23631.410156 111.080421 45836.824219 111.116875 69309.789062 115.075462 32002.308594 119.085709 74341.039062 121.101189 127672.09375 123.116936 331478.65625 125.132713 86611.484375 127.075134 73121.320312 133.100891 24176.71875 135.116898 168775.53125 137.096161 81564.5 137.132324 572764.5625 137.140503 10925.599609 139.075165 124966.375 141.090622 123749.476562 145.100891 47580.164062 147.117203 20730.716797 149.096146 29686.773438 149.132278 62154.414062 151.111404 71113.960938 151.14798 34358.945312 153.090668 167142.46875 155.106491 181707.609375 159.116684 69655.710938 161.131775 24522.792969 163.111435 41013.96875 167.106598 195433.265625 169.122513 110914.46875 172.913437 52293.355469 173.132416 83800.585938 175.147675 89448.859375 177.126801 81309.15625 181.122147 250683.4375 188.924911 28008.802734 189.163498 408613.625 190.924011 103491.148438 191.143112 72644.210938 191.151352 33566.753906 191.179138 8199304.5 191.214783 56363.929688 195.137894 303284.375 205.19458 39632.8125 215.158188 30564.453125 215.179214 836462.25 233.189667 2479833.5 251.200165 2775777.0 END IONS BEGIN IONS PEPMASS=356.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=vanderson85/beyond_u41/convert/TETRAHYDROPALMATINE_DL.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=TETRAHYDROPALMATINE, DL M+H PI=Cech DATACOLLECTOR=Vicky & Victoria SMILES=COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=N/A PUBMED= SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00011431682 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00011431682 SCANS=638 71.933441 3964589.5 89.04541 12522688.0 96.865738 4457010.5 150.06813 9637704.0 151.075424 5803365.5 165.090927 196096480.0 177.077972 5967054.0 184.363586 4023881.5 190.086044 26466104.0 192.101746 815069888.0 205.108582 6619616.5 236.780472 4329913.5 308.138397 7185621.0 327.159393 6781269.0 339.158875 15586579.0 341.162567 17986214.0 354.170166 4793626.5 356.094635 20062454.0 356.185303 2949435904.0 356.25531 11055842.0 356.277618 21302496.0 END IONS BEGIN IONS PEPMASS=153.103 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="Methyl(2-oxa-6-azatricyclo[4.2.1.03,7]non-8-yl)amine" M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CNC1C2CN3C1C(O2)CC3 INCHI=OPMNROCQHKJDAQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3716322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725595 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725595 SCANS=110 40.386261 5150.384277 41.709625 5300.924316 78.36158 5916.694824 94.534393 5764.614258 164.997147 5068.414551 END IONS BEGIN IONS PEPMASS=151.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Vanillin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C=CC(=C1)C=O)O INCHI=MWOOGOJBHIARFG-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725596 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725596 SCANS=189 40.216045 32385.572266 46.831451 36318.171875 78.985733 46683.496094 92.027199 39508.125 107.267075 39390.769531 136.016464 25095240.0 137.019821 912685.5 151.039993 11701508.0 152.043243 522064.46875 END IONS BEGIN IONS PEPMASS=328.155 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Sinomenine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC INCHI=INYYVPJSBIVGPH-QHRIQVFBSA-N INCHIAUX=N/A PUBMED=5459308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725597 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725597 SCANS=312 51.017128 446.834167 54.809639 473.699707 105.428802 515.700867 255.065643 1477.108643 269.080811 753.087524 283.263885 7839.522949 298.107697 7620.171875 299.111267 765.506165 313.131653 357297.5625 314.135223 41055.410156 328.155029 684131.4375 329.158752 83486.945312 END IONS BEGIN IONS PEPMASS=225.099 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L-Carnosine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN INCHI=CQOVPNPJLQNMDC-ZETCQYMHSA-N INCHIAUX=N/A PUBMED=439224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725598 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725598 SCANS=193 58.029751 5486.544434 67.030144 42046.488281 75.503716 4267.071289 81.045753 7782.490234 87.056557 26040.851562 88.040413 252378.140625 89.04351 5706.148438 93.045715 27379.6875 108.056534 5056.479004 110.072334 1206314.25 111.076103 40442.957031 115.051254 7297.171875 127.051186 70879.695312 134.072647 7501.456055 136.0522 5919.214844 136.087708 8839.228516 137.035721 42843.964844 138.970047 4664.75 139.051224 5303.852539 146.072342 8673.411133 152.083115 17060.132812 154.062119 2387842.5 155.066055 103286.28125 161.082962 21976.642578 163.098923 403890.53125 164.082733 32462.644531 164.102036 23715.078125 179.092789 5712.943848 181.109512 262771.4375 182.112488 13484.506836 202.097473 2937.489502 207.088577 83195.601562 208.07283 15900.344727 213.142731 3925.822754 225.099152 2772215.0 226.102325 190611.53125 END IONS BEGIN IONS PEPMASS=451.206 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L-Carnosine 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN INCHI=CQOVPNPJLQNMDC-ZETCQYMHSA-N INCHIAUX=N/A PUBMED=439224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725599 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725599 SCANS=291 61.301537 5894.475586 68.874962 5623.26709 85.714973 5650.766602 88.040627 37069.679688 110.072319 38156.007812 110.878471 5505.452148 146.201645 5602.310547 148.009125 5217.23584 152.897018 5802.908691 154.045807 11043.317383 154.062195 233359.828125 155.064545 7413.651855 163.098526 43121.628906 181.109314 31189.800781 207.08873 26495.835938 214.009933 6933.972168 225.099274 2652071.25 226.102325 139392.484375 428.225586 5976.577637 END IONS BEGIN IONS PEPMASS=273.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_A10.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Phloretin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O INCHI=VGEREEWJJVICBM-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725600 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725600 SCANS=193 59.234329 10561.106445 75.004181 9844.867188 81.034721 32323.773438 83.010162 13579.958984 83.015862 30366.025391 93.034676 241320.765625 119.050255 290903.09375 120.054176 8655.652344 123.045265 525923.875 124.04895 15958.507812 125.024475 486108.90625 126.027695 14432.613281 135.045364 12932.30957 141.865204 8881.766602 151.003845 40690.875 167.034958 10558519.0 167.696793 8535.029297 168.038452 478690.84375 179.03508 778536.6875 180.038574 29432.851562 187.076355 28187.546875 189.055954 21591.25 219.700821 11019.836914 229.059143 17032.494141 229.087189 266884.5625 230.090271 14776.370117 255.066025 63605.5625 273.076813 7848612.0 274.080383 755628.0 END IONS BEGIN IONS PEPMASS=239.035 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_B5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Alizarin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O INCHI=RGCKGOZRHPZPFP-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=6293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725601 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725601 SCANS=223 50.228882 13229.484375 66.733109 15560.27832 72.297058 15005.155273 105.304886 15742.55957 114.012825 18495.21875 135.072556 16116.171875 192.01738 16456.083984 210.034195 19029.101562 238.02533 29564.074219 239.034561 32263086.0 240.038162 3114731.75 END IONS BEGIN IONS PEPMASS=269.046 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_B7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Apigenin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=KZNIFHPLKGYRTM-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725602 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725602 SCANS=204 60.17009 13668.34375 64.928505 12943.643555 65.464333 14093.172852 117.027931 33133.097656 117.039581 54767.722656 149.024963 75932.421875 151.003845 64847.5 225.055283 79030.375 227.034302 14804.40918 254.44455 14622.861328 268.033997 17622.648438 269.045227 30016122.0 270.048859 2659867.25 END IONS BEGIN IONS PEPMASS=389.164 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_B8.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Rauwolscine hydrochloride M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O.Cl INCHI=PIPZGJSEDRMUAW-ZKKXXTDSSA-N INCHIAUX=N/A PUBMED=197067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725603 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725603 SCANS=113 53.366821 4765.231445 56.211739 5001.594238 70.246773 5252.535645 81.589218 5289.919922 107.698418 5238.986816 141.533615 6293.443359 212.250076 5331.832031 213.278931 5160.875977 221.553329 5942.507324 320.084717 5657.08252 END IONS BEGIN IONS PEPMASS=261.113 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_B9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Austricine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O INCHI=YMUOZXZDDBRJEP-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=99114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725604 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725604 SCANS=125 51.330402 5460.497559 86.623451 5097.834961 95.484795 6525.887207 100.227982 5486.948242 135.081741 38662.0625 184.089676 27113.990234 199.112778 170235.09375 200.11618 11895.227539 217.123718 20517.382812 217.43457 5837.872559 222.532104 6069.133789 243.102234 6283.630859 261.113007 10529.307617 262.146393 7244.865723 END IONS BEGIN IONS PEPMASS=330.171 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_C1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Bucharaine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C/C(=C\COC1=CC(=O)NC2=CC=CC=C21)/CCC(C(C)(C)O)O INCHI=PBWIOAMUZKICDN-JLHYYAGUSA-N INCHIAUX=N/A PUBMED=5338262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725605 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725605 SCANS=175 52.266388 1945.486694 53.534523 1845.580688 59.856731 1753.982788 61.988388 1970.944336 70.188904 1883.633911 87.045219 1989.46167 159.03273 35145.164062 160.040512 1276149.0 161.044113 67328.53125 198.055466 14406.130859 212.072357 10459.518555 213.079956 89425.148438 214.086868 16132.104492 226.09227 2461.344482 226.124664 5619.043457 242.117966 7915.462402 255.23259 8532.347656 283.265076 39821.726562 284.138947 3615.070312 284.266571 14081.737305 312.160187 13146.621094 314.140259 2101.276367 315.148041 5822.963867 328.156158 7244.400391 329.163757 3275.249512 330.170807 6477696.0 331.174713 777108.0625 END IONS BEGIN IONS PEPMASS=207.03 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_C3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Fraxetin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O INCHI=HAVWRBANWNTOJX-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5273569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725606 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725606 SCANS=188 50.783833 12189.694336 55.846874 13929.691406 90.543442 13483.798828 108.022194 53776.875 119.014603 15068.826172 123.773323 11245.945312 135.008423 19166.621094 163.003433 48171.726562 171.418015 13525.466797 190.998718 315403.21875 192.006149 13602082.0 193.009644 767809.375 206.021393 82435.929688 207.029663 8524169.0 208.033188 562407.1875 208.058228 26708.759766 END IONS BEGIN IONS PEPMASS=301.145 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_C6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Nordihydroguaiaretic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O INCHI=HCZKYJDFEPMADG-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725607 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725607 SCANS=189 55.583015 8028.373535 109.029007 34332.125 113.045021 10027.070312 122.037239 106432.382812 122.695839 7318.397461 123.0448 26888.966797 158.634399 9399.327148 177.092987 12331.164062 255.232681 129618.0 258.402222 10242.729492 273.149231 33308.113281 278.984497 11569.378906 283.127441 10195.800781 301.143646 28335484.0 302.147522 2806350.5 END IONS BEGIN IONS PEPMASS=325.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_C9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=(-)-Bilobalide M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O INCHI=MOLPUWBMSBJXER-YDGSQGCISA-N INCHIAUX=N/A PUBMED=73581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725608 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725608 SCANS=87 59.013725 7264.322266 67.933357 7356.939941 69.385941 6575.868164 72.993156 166275.28125 72.998291 10860.849609 99.081444 11494.638672 101.060722 56426.253906 106.042831 32381.234375 107.049942 20508.708984 109.029686 8980.955078 109.065918 235358.5 109.075424 11533.764648 110.069427 9800.255859 135.045227 11739.007812 136.052765 95892.570312 137.057831 6948.100586 147.118164 10493.757812 149.097427 6968.01416 153.01915 11025.143555 163.112747 4894251.0 164.116196 349151.71875 165.12851 391778.59375 166.131851 25671.349609 175.113129 52284.351562 191.107422 26805.830078 192.544128 7869.984863 193.123383 837023.125 194.126434 74468.1875 201.092285 6724.873047 207.102341 35477.320312 209.118378 85272.046875 210.122818 8065.274414 219.102493 111646.640625 219.129791 6880.725586 235.098083 20212.892578 237.113266 245347.171875 237.142975 13159.268555 238.116058 11456.445312 251.092361 138342.390625 252.096252 7810.771484 281.100769 7758.583008 325.093109 66914.734375 END IONS BEGIN IONS PEPMASS=293.176 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_C11.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Embelin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O INCHI=IRSFLDGTOHBADP-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725609 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725609 SCANS=196 50.483299 2261.678467 56.294918 2361.889404 67.083855 2890.812012 69.300766 2501.765869 86.297043 2625.450684 102.244812 2820.136475 119.175812 2539.223633 152.011276 6085.34668 221.154739 6748.412598 236.104279 6859.009766 265.179962 13602.856445 293.175049 7641478.5 294.178802 816876.6875 294.26474 4084.790771 END IONS BEGIN IONS PEPMASS=181.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_D1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Harmane M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=NC=CC2=C1NC3=CC=CC=C23 INCHI=PSFDQSOCUJVVGF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5281404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725610 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725610 SCANS=298 46.698467 6092.946289 47.176567 5631.547363 52.091873 5915.94873 77.753548 5478.645996 88.066856 5681.303711 97.742767 6059.999512 112.985733 13119.498047 117.988861 5991.459473 118.9254 5957.295898 180.068069 6659.065918 181.076904 7812259.5 182.080475 614984.8125 182.102341 12227.000977 182.732254 5204.850098 END IONS BEGIN IONS PEPMASS=253.051 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_D5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="7,3'-Dihydroxyflavone" M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=C(C=C3)O INCHI=DYARIVMCYYQNNQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5391140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725611 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725611 SCANS=203 55.035069 7122.693359 66.258102 7107.724121 78.279465 8734.348633 95.777702 7645.902832 110.856148 7329.821777 127.400269 7204.886719 135.009872 10993.787109 145.075577 8374.182617 209.155167 26342.5625 252.044739 10473.850586 253.050415 21340580.0 254.054062 2051024.875 END IONS BEGIN IONS PEPMASS=339.072 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_D7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Esculin hydrate M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O INCHI=XHCADAYNFIFUHF-TVKJYDDYSA-N INCHIAUX=N/A PUBMED=5281417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725612 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725612 SCANS=189 101.815552 6746.17041 106.72683 7139.210449 126.356033 6602.008301 176.010635 39742.464844 177.019196 11750829.0 178.022614 530267.0 219.03093 19828.697266 236.738068 8107.101074 339.072113 1708363.125 340.075714 140220.96875 END IONS BEGIN IONS PEPMASS=447.093 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E2.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Luteolin 7-galactoside M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O INCHI=PEFNSGRTCBGNAN-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5291488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725613 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725613 SCANS=211 56.272964 7435.188477 63.288944 7543.524414 97.83902 7089.856445 99.673409 6118.660156 177.563217 7881.865723 216.107315 7266.17627 269.04425 8759.25 284.032623 439138.15625 285.040253 6021883.5 286.043823 537692.5 327.050934 147156.9375 328.055115 12054.070312 357.060089 12798.762695 447.093079 6665123.0 448.096863 936796.5 448.156372 19092.609375 END IONS BEGIN IONS PEPMASS=275.092 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Capensin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1O)OC)C INCHI=QJZRVRVZRIXGMR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=644959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725614 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725614 SCANS=180 61.988598 3099.546875 94.980972 1286.551514 114.315269 1172.819092 121.029549 47519.632812 122.032684 1670.115356 150.032684 5730.136719 163.003967 2887.051758 175.00415 2490.002197 177.019196 2765.70459 178.028 6634.634766 190.998535 417265.78125 192.002258 27131.521484 205.01413 10651.708008 206.021896 1689642.75 207.025726 107639.101562 217.01413 19017.246094 245.045883 1271.862793 259.062103 3358.787598 260.06897 229309.671875 261.07193 19725.138672 275.092438 221615.625 275.171204 1830.309692 276.09549 20215.675781 285.224396 1294.779419 END IONS BEGIN IONS PEPMASS=267.066 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=7-Hydroxy-4'-methoxyflavone M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O INCHI=SQVXWIUVAILQRH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5320693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725615 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725615 SCANS=183 56.4697 9082.599609 116.030228 8137.253906 135.012741 17127.375 157.580048 7280.336914 252.042572 4187743.25 253.046036 403595.3125 266.057556 7768.322266 267.065857 13809582.0 268.06955 1551971.75 END IONS BEGIN IONS PEPMASS=301.217 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Abietic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C INCHI=RSWGJHLUYNHPMX-ONCXSQPRSA-N INCHIAUX=N/A PUBMED=10569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725616 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725616 SCANS=91 50.762585 6053.598145 54.106873 5957.094238 54.646801 5500.001953 63.742317 5984.799805 119.82473 6842.65332 140.566238 6086.835938 255.232788 92061.078125 256.236023 7245.959473 300.205139 32835.292969 301.217102 2048226.0 302.220367 270886.90625 END IONS BEGIN IONS PEPMASS=178.087 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E10.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Fusaric acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCC1=CN=C(C=C1)C(=O)O INCHI=DGMPVYSXXIOGJY-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725617 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725617 SCANS=289 40.972664 7332.09668 80.689301 6393.772949 80.727768 8210.517578 93.148613 6942.888672 94.03019 8061.927734 132.081818 20712.013672 134.097534 658286.6875 135.101242 39833.167969 161.951782 7262.946777 178.087357 2075429.625 179.090897 115106.054688 END IONS BEGIN IONS PEPMASS=309.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E11.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Picrotin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O INCHI=RYEFFICCPKWYML-QCGISDTRSA-N INCHIAUX=N/A PUBMED=442291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725618 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725618 SCANS=89 57.034725 11008.595703 58.803032 6525.795898 59.013889 18986.236328 71.050278 101880.429688 78.159081 7497.547852 79.055305 12175.981445 83.013557 9423.553711 83.050072 14870.539062 87.008904 27122.378906 91.821503 6864.470215 93.034653 20581.255859 97.029549 13778.09082 99.008606 11305.911133 107.05024 52364.628906 107.441299 6492.311523 109.029518 672322.75 109.06591 140935.1875 110.038521 40331.816406 110.068977 9140.748047 111.045128 827823.0 112.048798 24974.417969 117.071289 13124.462891 119.086693 55778.796875 121.065842 68196.359375 122.037766 19628.376953 123.045036 27265.65625 125.060738 106751.429688 127.07708 46687.765625 135.045242 60636.769531 135.081573 146960.53125 135.226059 6818.757812 136.085114 16174.380859 137.024353 2106003.75 138.027557 90799.492188 143.050827 8638.941406 145.065842 147628.171875 147.240173 6100.368164 148.052765 26674.849609 151.039536 10622.777344 151.075989 8662.027344 152.047745 8143.449707 153.055939 24986.201172 155.034866 48602.695312 159.118073 34943.292969 161.060898 91628.984375 161.09671 7779.893066 163.076508 229494.84375 164.080399 19107.470703 165.055634 30326.066406 171.066208 203364.328125 172.07019 9863.227539 175.113159 80191.484375 176.118042 8058.767578 177.092392 27316.335938 177.128494 224476.359375 178.131439 19532.529297 179.071091 74692.210938 183.103394 9268.978516 188.084915 8143.830566 189.055481 164314.5 190.058762 11066.233398 193.123322 657521.6875 194.126816 57752.855469 203.107941 84399.679688 205.051743 7558.004395 207.066284 411358.8125 208.069031 35031.554688 209.08226 15523.134766 219.102158 53344.984375 221.089767 10871.430664 221.118088 104643.898438 222.120651 13715.493164 223.061905 16639.597656 233.046982 10624.225586 237.113174 656438.1875 238.116669 67530.375 247.096786 43086.546875 251.056351 144978.5625 252.058167 8870.515625 253.253586 7887.950684 265.108185 31217.617188 281.103027 292651.84375 282.105896 33697.988281 309.09787 2716739.0 310.101379 283733.53125 310.147736 10295.645508 315.785675 7045.949219 END IONS BEGIN IONS PEPMASS=295.182 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_E12.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Cinchonamine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C=CC1CN2CCC1CC2C3=C(C4=CC=CC=C4N3)CCO INCHI=YAUKSCGKZYUZRH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=521233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725619 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725619 SCANS=196 129.057419 817.572693 230.985718 1407.989136 250.088806 2306.021729 251.154953 3384.939209 265.170319 26963.798828 266.172241 3302.753906 277.172363 1348.710327 294.176849 1735.187012 295.180206 3095675.0 296.183868 407132.90625 END IONS BEGIN IONS PEPMASS=273.15 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Podocarpic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O INCHI=VJILEYKNALCDDV-OIISXLGYSA-N INCHIAUX=N/A PUBMED=93017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725620 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725620 SCANS=86 51.836498 6989.422363 64.784554 7486.71875 273.149139 8966585.0 274.152771 879878.8125 END IONS BEGIN IONS PEPMASS=255.066 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F2.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=pinocembrine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 INCHI=URFCJEUYXNAHFI-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED=68071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725621 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725621 SCANS=189 51.938519 22603.546875 52.887577 15599.400391 63.022957 15778.005859 71.22377 17868.765625 83.013916 105618.898438 107.013351 39028.355469 145.066193 80083.945312 151.003632 231788.65625 164.010681 38824.777344 169.014038 20360.222656 169.065018 48244.328125 171.043945 41334.042969 187.075912 80792.304688 211.07663 194732.46875 212.078552 25753.001953 213.055695 554733.25 214.05867 47630.253906 224.977264 16233.922852 227.071014 37907.152344 255.065796 35099616.0 255.232788 407075.96875 256.069366 3407265.0 END IONS BEGIN IONS PEPMASS=367.119 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Curcumine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O INCHI=VFLDPWHFBUODDF-FCXRPNKRSA-N INCHIAUX=N/A PUBMED=969516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725622 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725622 SCANS=84 62.758518 716.910889 80.192276 638.513672 107.050934 1873.125977 133.031174 958.939453 134.037704 356799.15625 135.041412 15235.148438 147.045822 1120.537109 149.061081 2094027.25 150.064606 102122.171875 150.076706 973.118408 158.037766 88359.5 159.041824 4439.833496 160.017441 3446.771973 161.025665 3666.355713 173.061157 1087812.5 174.033371 1563.776123 174.064621 62710.511719 175.040573 85628.601562 176.043762 6399.660645 191.07196 7000.339844 193.051224 11321.890625 201.020126 3333.315674 202.027847 67393.0 203.031403 2459.501465 203.082687 3078.383057 217.051147 607730.0 218.054749 37612.839844 256.075317 2592.551514 352.095551 6285.597168 367.120117 31567.242188 368.129669 3623.779053 END IONS BEGIN IONS PEPMASS=345.134 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Gibberellic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O INCHI=IXORZMNAPKEEDV-OBDJNFEBSA-N INCHIAUX=N/A PUBMED=6466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725623 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725623 SCANS=88 57.034767 6783.558594 59.159077 2960.139893 60.993107 19287.869141 67.862381 3664.14209 69.034225 3080.101074 71.050209 526259.875 72.053497 11774.40918 73.029472 64520.269531 83.050247 406287.375 84.053513 10324.270508 105.070847 3599.05542 119.086594 3931.445068 121.25824 3323.042969 143.086517 2137349.0 144.075546 6885.741211 144.089966 134482.828125 147.081192 5440.30957 155.086304 10033.625 159.082245 5886.40918 161.097092 119506.125 162.100845 6447.030273 169.102478 7165.572754 171.081146 5151.729492 173.096741 10679.075195 183.081238 14254.586914 185.097153 21279.970703 187.075867 5588.095215 187.114151 3363.089355 197.097809 21155.730469 197.133499 20260.794922 199.112854 23148.330078 200.113754 3062.681885 201.128418 88450.851562 202.130936 8781.547852 211.113205 4240.837402 213.128708 119328.367188 214.131302 12074.459961 215.14418 17831.720703 221.133438 1155301.25 222.109268 7580.463867 222.136871 119968.40625 223.112686 6428.618164 225.091553 5752.483398 227.107773 314019.84375 228.111023 32353.0 235.112122 5376.974609 237.128616 64218.621094 238.1315 7810.384766 239.14386 2699567.0 240.1474 286266.375 245.116531 3649.787354 253.122665 29870.072266 255.138672 20103.84375 257.154633 351427.75 258.1586 39561.3125 265.122528 5945.147949 271.097534 217254.0625 272.101624 16888.865234 273.148895 13482.818359 283.133881 222293.078125 284.137726 22787.927734 299.130951 3596.480469 301.14444 370860.625 302.147339 35118.195312 317.140228 6743.728027 327.12323 63223.851562 328.124725 7081.090332 345.134064 2546851.5 346.137695 318485.03125 END IONS BEGIN IONS PEPMASS=324.172 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Ergonovine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C INCHI=WVVSZNPYNCNODU-XTQGRXLLSA-N INCHIAUX=N/A PUBMED=443884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725624 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725624 SCANS=244 64.628708 6054.421387 69.886208 5894.459473 77.19558 5508.186035 121.891884 7199.28418 142.087402 11526.945312 181.077362 7310.091309 195.092804 20584.583984 223.124237 87387.382812 224.126755 7811.242676 249.102966 58110.679688 281.127563 9871.780273 322.152985 8439.996094 324.171539 417991.125 325.176788 66048.304688 END IONS BEGIN IONS PEPMASS=291.087 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F11.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Picrotoxinin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C INCHI=PIMZUZSSNYHVCU-YKWPQBAZSA-N INCHIAUX=N/A PUBMED=442292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725625 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725625 SCANS=117 63.439659 4947.549316 64.089005 5126.523438 65.375603 5147.212402 83.013557 5609.79248 87.008888 7719.756836 109.029526 296740.4375 110.032967 6997.496582 123.045517 13629.243164 159.118347 15621.18457 175.113586 8325.447266 188.084229 14506.772461 203.107758 31243.845703 END IONS BEGIN IONS PEPMASS=418.129 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_F12.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Prazosin hydrochloride M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC.Cl INCHI=WFXFYZULCQKPIP-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=68546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725626 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725626 SCANS=129 53.735981 5565.56543 62.985512 5075.932617 90.316284 4572.81543 191.706955 5774.078125 382.151611 30937.40625 383.149811 6272.222656 END IONS BEGIN IONS PEPMASS=173.108 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_G1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Gramine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CC1=CNC2=CC=CC=C21 INCHI=OCDGBSUVYYVKQZ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=6890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725627 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725627 SCANS=153 60.746418 4980.515137 99.109711 4646.414551 102.055923 9888.280273 120.409103 5146.821289 127.444931 5301.87207 129.057526 15558.936523 129.091827 6613.303711 130.066269 6291.447754 146.061111 10017.359375 155.034973 5743.529297 170.56218 6076.451172 172.098206 26117.324219 172.958359 17540.699219 173.045486 10807.857422 173.082809 10419.529297 173.107712 76816.429688 190.948654 5112.117676 END IONS BEGIN IONS PEPMASS=323.129 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_G2.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Glabranine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C INCHI=DAWSYIQAGQMLFS-SFHVURJKSA-N INCHIAUX=N/A PUBMED=124049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725628 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725628 SCANS=191 52.383457 56356.261719 133.065491 47337.027344 136.015747 27379.109375 151.076233 143710.09375 164.011551 344648.09375 171.04422 93717.515625 175.075516 51994.351562 176.011658 37432.550781 191.070496 32512.890625 219.066177 476753.375 220.069885 41067.015625 232.074112 69513.539062 237.128326 64250.769531 240.07457 32387.355469 245.080566 113662.34375 252.076752 27462.3125 267.067444 95755.898438 268.07431 319188.4375 269.077179 37730.375 279.138275 320494.6875 280.076508 104140.59375 280.145081 34407.335938 281.117889 687224.375 282.120758 59627.886719 295.134155 90230.148438 305.117523 35487.324219 308.105438 42348.820312 323.127625 72263424.0 324.131592 8518325.0 END IONS BEGIN IONS PEPMASS=267.073 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_G3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Beta-inosine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O INCHI=UGQMRVRMYYASKQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=135000000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725629 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725629 SCANS=177 52.889515 2017.980957 53.381096 2525.527588 62.596748 1843.539429 79.031746 1799.502563 87.617775 1868.913818 96.960289 4236.252441 112.985435 2256.026367 135.031097 1810500.875 136.035446 53338.8125 149.046982 2944.228271 150.668045 2114.21875 177.041382 12024.485352 249.06189 4295.882812 266.151215 60620.476562 267.073059 2654998.75 268.076355 219019.5625 268.115021 3811.616699 268.139221 2684.126465 268.147583 2330.207031 END IONS BEGIN IONS PEPMASS=226.087 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_G4.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Flindersine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C INCHI=PXNMNABLQWUMCX-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=68230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725630 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725630 SCANS=244 54.926861 4733.947754 80.067917 6184.144531 81.064987 5266.59668 103.925926 5020.149414 147.49794 5312.131348 226.087051 104361.273438 227.090744 12923.335938 233.992615 5203.097168 END IONS BEGIN IONS PEPMASS=269.046 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_G6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Galangin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O INCHI=VCCRNZQBSJXYJD-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5281616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725631 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725631 SCANS=277 50.240559 4172.350586 91.39196 4538.266602 125.144547 5384.917969 169.065659 6836.317383 178.296082 4843.828125 197.059982 11703.369141 213.056046 9440.458984 241.049591 10244.5625 269.044983 12086844.0 270.048645 1111790.5 END IONS BEGIN IONS PEPMASS=307.264 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_H6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Sclareol M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C INCHI=XVULBTBTFGYVRC-HHUCQEJWSA-N INCHIAUX=N/A PUBMED=163263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725632 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725632 SCANS=127 52.090038 5707.458496 53.519211 5548.6875 55.189693 4985.678223 61.988243 8849.378906 69.034462 6933.892578 71.050034 12376.737305 83.632591 5267.154297 116.800156 5687.169434 134.191055 5528.668457 221.190765 34253.980469 237.222534 46873.300781 272.592682 5261.652344 279.231689 5383.372559 289.253723 17680.703125 307.194855 11991.677734 307.26416 200778.1875 308.268097 23472.402344 END IONS BEGIN IONS PEPMASS=243.091 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_H9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Pilocarpine hydrochloride M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl INCHI=RNAICSBVACLLGM-GNAZCLTHSA-N INCHIAUX=N/A PUBMED=5909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725633 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725633 SCANS=104 51.222076 4894.595703 57.427299 5087.068848 64.758705 5109.553711 76.578911 6202.583496 84.210365 5489.082031 102.99353 4512.76416 124.60891 4873.142578 259.081512 4980.80127 END IONS BEGIN IONS PEPMASS=304.192 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P1_H10.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Capsaicin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC INCHI=YKPUWZUDDOIDPM-SOFGYWHQSA-N INCHIAUX=N/A PUBMED=1548943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725634 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725634 SCANS=91 58.029842 152630.578125 58.865707 6374.472168 78.36644 5338.268066 130.155487 5225.287598 130.480179 6192.228516 168.139328 1595307.5 169.142914 87956.335938 END IONS BEGIN IONS PEPMASS=283.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_A1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Biochanin A M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O INCHI=WUADCCWRTIWANL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725635 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725635 SCANS=183 53.392574 12716.87793 62.17099 11393.294922 69.193054 12946.945312 116.545341 11801.959961 147.848801 12508.341797 181.330093 11235.504883 267.034058 37380.078125 268.037689 6374868.0 269.041077 544891.4375 269.714813 12925.380859 283.06076 31095682.0 283.26181 240595.515625 284.064514 3164466.25 END IONS BEGIN IONS PEPMASS=123.045 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_A3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Orcinol M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC(=CC(=C1)O)O INCHI=OIPPWFOQEKKFEE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=10436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725636 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725636 SCANS=100 41.99828 430.363129 48.635651 392.537659 62.879108 434.580109 75.628128 434.781097 79.055367 15242.413086 81.034592 7071.547363 82.029663 889.14978 82.040955 1384.390625 94.980827 887.031433 96.727768 390.217621 107.005089 435.46756 121.029465 2476.583252 122.03289 9793.650391 123.04512 186890.4375 123.902046 9612.870117 124.049057 9398.555664 END IONS BEGIN IONS PEPMASS=217.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_B4.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L-Abrine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O INCHI=CZCIKBSVHDNIDH-NSHDSACASA-N INCHIAUX=N/A PUBMED=160511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725637 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725637 SCANS=192 58.605831 1718.979614 86.024834 44413.929688 86.421638 1717.062866 88.040443 705437.375 89.037598 2828.386719 89.043694 11727.053711 90.112473 1846.56897 116.050621 703142.3125 117.054161 30229.738281 118.029594 2581.022461 128.050766 9657.755859 129.058533 33413.9375 130.066315 123407.9375 131.037659 5257.70459 131.0504 5358.076172 142.066269 175210.46875 143.070023 11859.68457 144.045609 26618.009766 146.061172 51508.777344 157.076782 3376.18042 161.048706 2363.817627 170.16951 2055.925049 171.093018 6015.187012 172.040421 3460.589111 173.108337 13176.120117 174.056183 74851.898438 186.056061 101380.359375 187.059586 7746.239746 190.050949 37559.839844 195.957489 1921.753052 199.087982 5303.343262 217.098221 1546414.5 218.101654 133321.390625 END IONS BEGIN IONS PEPMASS=301.072 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_B7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Hematoxylin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O INCHI=WZUVPPKBWHMQCE-XJKSGUPXSA-N INCHIAUX=N/A PUBMED=442514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725638 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725638 SCANS=96 69.35849 5718.726562 72.208405 5437.623047 123.007698 8102.371582 125.023865 16092.289062 135.045822 9326.107422 137.024124 26816.673828 142.526718 5690.835449 145.799088 6063.89209 160.619965 6136.846191 161.024185 6821.07959 163.039932 13720.904297 164.011765 13667.662109 165.038925 6687.88623 165.055954 9621.049805 175.039215 14983.003906 178.027328 6147.847168 179.034805 305482.28125 180.038162 66227.226562 183.850037 5139.545898 243.030304 12912.415039 244.036987 10022.711914 255.067825 6431.053223 255.232666 141373.71875 255.264145 11905.723633 256.235718 30751.681641 257.045166 10381.606445 258.0513 6809.900879 283.060974 50507.429688 284.064423 27079.625 301.071442 2084614.125 302.074799 935093.875 303.078369 80504.984375 END IONS BEGIN IONS PEPMASS=287.056 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_B9.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Eriodictyol M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O INCHI=SBHXYTNGIZCORC-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED=440735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725639 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725639 SCANS=185 65.003387 11939.860352 74.655418 7206.897949 83.01413 16190.355469 107.013916 117621.210938 109.029396 62417.761719 117.63279 7008.151855 125.024368 182923.75 126.027779 9766.227539 134.458984 6676.787109 135.045105 2258315.0 136.048523 95002.796875 137.101059 7119.645508 151.003555 6116219.5 152.007004 228764.09375 161.024475 39882.273438 165.019547 17882.539062 169.014572 39731.917969 177.018692 23901.382812 204.0271 7476.577148 225.05542 15989.457031 269.046417 47694.296875 286.078918 18441.330078 287.055939 648291.0625 288.059052 57854.96875 END IONS BEGIN IONS PEPMASS=218.105 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=trans-Zeatin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO INCHI=UZKQTCBAMSWPJD-FARCUNLSSA-N INCHIAUX=N/A PUBMED=449093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725640 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725640 SCANS=185 70.637245 7338.421875 84.877365 6977.152832 97.419006 6678.600586 117.022301 9326.530273 133.039413 409110.4375 134.04718 2470663.25 135.051437 60737.9375 144.03186 13840.00293 146.048172 15859.083984 147.948944 7740.250977 160.061447 13080.475586 172.062836 14178.941406 187.085938 26027.363281 188.094147 1163258.25 189.09726 62976.539062 190.110504 13730.786133 201.097275 98742.523438 203.08345 40451.363281 216.089203 45855.1875 218.104553 6931373.5 219.107758 505697.28125 END IONS BEGIN IONS PEPMASS=437.217 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=trans-Zeatin 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO INCHI=UZKQTCBAMSWPJD-FARCUNLSSA-N INCHIAUX=N/A PUBMED=449093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725641 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725641 SCANS=158 56.139294 591.098694 61.988335 20189.251953 63.962337 1815.016846 78.985794 17121.572266 118.031578 756.371033 132.023926 731.475525 132.035416 1707.978638 133.039062 8272.9375 134.047089 60805.070312 135.050293 1958.212036 188.093811 24882.306641 189.096832 1209.72937 201.097946 3786.540283 203.081863 2353.954102 216.089539 1161.068237 217.105774 881.167725 218.104202 1874013.875 219.107483 122456.148438 243.070755 771.15155 293.789612 1309.714966 357.188538 10141.570312 358.195404 1292.961182 437.146423 6467.435547 438.151337 1313.708374 END IONS BEGIN IONS PEPMASS=326.14 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C2.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Isoboldine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC INCHI=LINHZVMHXABQLB-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED=133323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725642 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725642 SCANS=247 53.166107 5358.617188 76.960403 5036.668457 103.234764 4987.628418 104.795746 5917.659668 107.115585 5325.61084 129.072205 5194.805664 137.764908 6312.822266 162.908646 6262.047363 213.154968 5709.665039 254.752426 5448.422363 259.804565 5216.914062 296.093567 7172.212402 311.116028 218692.421875 312.118988 28928.154297 325.184235 37683.738281 326.140076 162270.0625 326.185272 13296.378906 327.143433 21661.304688 END IONS BEGIN IONS PEPMASS=283.061 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C4.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Acacetin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O INCHI=DANYIYRPLHHOCZ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725643 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725643 SCANS=193 50.761616 2594.821533 58.739796 2297.065674 115.413246 2987.108887 122.911751 2458.74585 140.920929 2539.070312 147.211838 2855.200439 178.098785 3490.709473 229.759476 2606.108643 268.037598 1538718.25 269.040985 136868.5 269.070618 1464.1073 282.099335 3254.415527 283.06076 6256581.5 283.263824 402374.71875 284.064453 654989.0625 284.267731 12201.908203 END IONS BEGIN IONS PEPMASS=205.036 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C8.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DL-Thioctic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CSSC1CCCCC(=O)O INCHI=AGBQKNBQESQNJD-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725644 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725644 SCANS=189 55.225983 2978.334473 58.996258 15448.021484 59.013721 3587.355957 63.944695 246552.296875 64.952515 568697.5 65.951836 6440.509766 72.003845 10031.750977 72.89476 3276.909668 93.070992 450963.6875 94.074493 21171.888672 118.978104 3518.602539 126.350174 2821.840088 127.058716 390302.96875 128.062515 21736.289062 137.060547 14460.59375 139.076553 66608.742188 141.091919 7775.194824 143.071121 3670.568848 143.807617 3143.96167 153.866562 3367.422119 159.048508 99114.273438 160.052185 7247.619141 171.048447 1871603.375 172.051819 123074.210938 205.035889 36721.058594 205.071396 6173.699707 205.159439 8686.493164 END IONS BEGIN IONS PEPMASS=411.08 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_C8.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=DL-Thioctic acid 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CSSC1CCCCC(=O)O INCHI=AGBQKNBQESQNJD-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725645 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725645 SCANS=145 51.288246 6264.998047 63.944599 7432.602539 64.95253 27009.564453 70.712738 4968.353516 77.850822 5266.313965 90.167236 5046.365234 93.071121 21615.466797 119.131256 5639.987305 127.058525 26476.851562 131.338806 6039.415527 139.587494 6387.804688 154.549652 6022.273926 159.048401 9814.429688 171.048508 733966.9375 172.051666 34510.21875 184.403992 5965.538574 205.036362 134974.84375 206.039459 6645.397461 210.322739 5663.855957 373.183228 32172.470703 374.187256 22759.578125 END IONS BEGIN IONS PEPMASS=211.088 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_D5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Harmine M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=BXNJHAXVSOCGBA-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725646 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725646 SCANS=366 52.964378 3481.288574 54.672161 3455.950684 67.229889 2960.414307 78.45858 3237.473145 84.353989 3064.740234 196.064041 2676867.25 197.067474 215878.15625 211.087448 3430257.25 212.090958 329294.875 END IONS BEGIN IONS PEPMASS=187.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_D7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Plumbagin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC(=O)C2=C(C1=O)C=CC=C2O INCHI=VCMMXZQDRFWYSE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=10205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725647 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725647 SCANS=248 45.461266 4881.217773 62.762135 5528.031738 70.787483 5189.224609 187.040665 53329.554688 188.046143 17304.810547 205.860962 6557.938965 END IONS BEGIN IONS PEPMASS=100.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_E3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L-Azetidine-2-carboxilic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CNC1C(=O)O INCHI=IADUEWIQBXOCDZ-VKHMYHEASA-N INCHIAUX=N/A PUBMED=16486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725648 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725648 SCANS=210 49.814457 5375.23584 72.009056 38516.964844 72.331017 5743.853027 76.284882 6221.738281 79.328262 5774.824707 84.901268 5190.751953 84.938179 4833.674805 100.040443 199657.625 101.024376 9396.039062 101.060608 8441.645508 105.77607 5029.418457 END IONS BEGIN IONS PEPMASS=173.046 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_E5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Shikimic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O INCHI=JXOHGGNKMLTUBP-HSUXUTPPSA-N INCHIAUX=N/A PUBMED=8742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725649 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725649 SCANS=94 43.018986 22983.921875 44.900688 5195.225586 44.99839 7316.348633 55.01907 25640.75 57.034588 13883.411133 58.006248 6171.628906 59.013992 21958.027344 69.034561 12903.831055 71.013916 20067.154297 73.029518 453123.59375 74.032982 23787.210938 77.976059 6990.779785 81.034546 31907.978516 83.05024 130218.210938 84.053436 12296.861328 85.029602 63732.941406 93.03463 581402.375 94.037903 82098.648438 99.008797 127941.804688 99.045174 124821.601562 100.012215 15304.617188 100.048477 17677.734375 101.02446 13003.311523 111.045143 433399.96875 112.048569 72074.0625 113.023445 8022.577148 129.019119 58226.558594 129.055893 17716.232422 130.02388 10414.12207 131.082642 16051.37207 137.02446 340397.5625 138.02774 45421.121094 143.03511 73634.992188 144.038742 10319.21582 150.393616 5720.711914 155.035019 179656.65625 156.037811 31566.689453 173.045578 354108.1875 174.048782 67415.109375 175.062332 6716.588379 179.774323 5345.388672 END IONS BEGIN IONS PEPMASS=347.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_E5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Shikimic acid 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O INCHI=JXOHGGNKMLTUBP-HSUXUTPPSA-N INCHIAUX=N/A PUBMED=8742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725650 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725650 SCANS=197 55.976067 4727.861328 59.013916 4481.405762 73.029488 210980.0625 83.050285 27110.308594 85.029594 39240.199219 93.034576 772321.9375 94.037735 24054.949219 99.008682 127212.09375 99.045181 53508.054688 101.024185 6355.028809 108.537422 4420.431641 111.045135 682425.375 112.048714 21544.263672 129.019241 66625.601562 129.055649 14407.039062 131.08255 20501.140625 137.024429 337139.3125 138.02774 15747.757812 143.034943 181244.390625 144.038147 8489.575195 145.541458 3775.647705 155.034973 660405.5625 156.037949 27555.765625 171.030411 7141.721191 173.045349 9026597.0 174.048859 440052.46875 174.08812 23045.158203 284.266937 15381.21875 END IONS BEGIN IONS PEPMASS=285.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_E6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=D(-)-Salicin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O INCHI=NGFMICBWJRZIBI-UJPOAAIJSA-N INCHIAUX=N/A PUBMED=439503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725651 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725651 SCANS=264 69.811264 5344.758301 72.653694 4832.535156 78.958748 9236.861328 114.053574 4936.797363 123.045189 71278.0 150.234375 4719.93457 284.26767 50713.023438 285.272949 7874.786133 END IONS BEGIN IONS PEPMASS=317.03 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_F3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=gossypetin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O INCHI=YRRAGUMVDQQZIY-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725652 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725652 SCANS=319 59.028679 2199.80542 78.986282 2309.763184 95.014091 2846.605957 107.01442 3523.789551 108.014282 2261.908203 108.022514 9875.701172 109.029503 138557.078125 110.033478 4015.356201 111.008629 17706.882812 121.02951 19736.050781 122.940643 2129.861816 123.009323 7089.452637 124.988937 3712.314941 125.025177 7753.373047 127.004059 3206.03125 133.030396 9369.592773 135.008453 2760.624756 135.045822 2647.212891 136.016296 11846.144531 136.988403 5253.425781 137.024704 4303.512695 137.995346 2503.976807 139.003632 126952.773438 139.040344 4224.52002 140.008453 4304.641113 141.019318 2878.919678 147.00946 3206.288818 149.024551 39486.203125 149.038437 3502.756836 149.996582 3253.510986 150.028976 3522.612793 151.004639 7074.210938 151.04007 10180.800781 153.020264 7254.080078 159.045258 4574.143555 161.024826 6444.069824 163.003876 7214.564941 164.98288 15662.241211 165.019745 4789.621094 165.990601 37586.035156 166.998596 195228.53125 168.002136 10100.414062 169.021606 5976.886719 173.061142 2363.422852 174.031784 2950.439453 175.004074 10718.69043 175.039886 4074.319824 176.011246 6098.124512 177.019302 30011.205078 178.99884 14942.396484 180.005966 3525.321289 182.012817 3127.124756 183.045609 3387.998291 185.008713 25409.089844 185.06076 12285.947266 187.03981 4116.289551 189.019592 12116.175781 190.026337 2426.443115 190.998352 23471.097656 191.016144 3971.516846 191.035507 4756.439941 192.00621 3228.343994 193.014893 6804.231934 193.985733 41352.078125 194.993439 222081.609375 195.996185 12517.041992 199.040268 19967.220703 200.044388 4705.003906 201.019196 5585.719238 201.055878 8796.40918 202.02713 3609.113525 202.998688 4709.286621 203.03595 12931.602539 204.006454 5259.651367 205.013992 21583.326172 206.020874 3882.724609 206.993683 7423.992188 207.029404 2883.020996 208.001266 33727.53125 209.006149 4458.030273 211.019913 2627.206787 211.038971 10333.913086 213.016556 4482.962891 214.025299 3212.427246 214.998383 5686.758789 215.035645 6613.828613 216.006485 2478.470947 217.015488 7044.180176 217.050262 10965.535156 218.991135 2560.706055 219.031479 5155.067871 227.00798 4403.88623 227.034805 28219.066406 228.042007 2386.18042 229.014008 5701.605957 229.050888 16099.56543 230.022125 9604.676758 231.029968 56226.683594 232.002548 4442.223145 232.031754 4261.187012 233.009781 3489.733398 235.025253 6431.673828 241.016144 2362.22583 242.020844 3221.290283 243.029388 36117.910156 243.059235 2690.674316 244.034607 11406.983398 245.010788 6664.41748 245.045227 81242.859375 246.016266 2354.851074 246.049423 7270.113281 247.025009 4111.370605 249.040665 8640.125 255.029892 44661.894531 255.233902 7850.784668 256.035492 8977.083984 257.010712 4115.717773 259.025726 7473.243652 260.028198 7100.40332 261.005524 3955.239502 261.039032 10526.501953 269.010284 3111.225098 270.016693 2488.026123 270.987091 5737.708984 271.02478 112428.734375 272.028473 17149.068359 273.004242 3615.449463 273.04007 64769.261719 274.04364 6841.502441 275.019684 6174.081543 281.01123 4666.746582 285.003113 4697.986328 287.01886 20185.203125 288.022614 42431.339844 289.03125 35336.925781 299.019623 279454.40625 300.022369 30199.898438 312.996277 3455.002441 313.035767 4137.200195 315.014832 18433.839844 316.019226 58915.042969 317.029877 1890112.75 318.0336 205690.484375 337.038269 3074.342285 END IONS BEGIN IONS PEPMASS=174.088 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_F5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L(+)-Citrulline M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=RHGKLRLOHDJJDR-BYPYZUCNSA-N INCHIAUX=N/A PUBMED=9750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725653 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725653 SCANS=207 41.998459 7458.952637 54.992847 1960.199463 58.792034 1481.581055 59.013691 2164.387207 69.408798 2008.309692 73.029228 1539.952393 79.957405 1900.036987 84.871513 1597.876953 93.034386 1898.486206 114.055901 3996.118408 129.055283 2695.526367 130.050079 2446.631592 131.08252 1934440.75 132.086517 52656.5 138.028244 1718.922485 157.015503 2315.147461 157.062851 10398.714844 173.045914 1882.008179 174.047653 2088.618896 174.088501 65325.78125 175.060883 2303.180908 175.091415 2479.557129 END IONS BEGIN IONS PEPMASS=349.184 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_F5.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=L(+)-Citrulline 2M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=RHGKLRLOHDJJDR-BYPYZUCNSA-N INCHIAUX=N/A PUBMED=9750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725654 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725654 SCANS=104 75.956627 4426.505859 93.74884 5757.14209 106.928711 6295.254395 131.082581 541673.75 132.085922 16131.094727 157.061615 7423.11377 174.088394 677595.9375 175.091492 11005.917969 179.435791 5118.742188 190.626434 5283.439453 303.233185 7818.147949 349.203796 6792.280273 END IONS BEGIN IONS PEPMASS=359.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_G4.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Rosmarinic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O INCHI=DOUMFZQKYFQNTF-WUTVXBCWSA-N INCHIAUX=N/A PUBMED=5281792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725655 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725655 SCANS=182 57.293167 7295.679688 57.357662 8944.169922 67.632568 8947.416016 72.993164 904889.3125 122.389633 7524.029297 123.045105 100579.382812 132.023911 17824.757812 133.029785 39864.949219 135.045227 572965.25 136.048935 19417.251953 151.039825 10457.499023 153.055695 24686.8125 161.024292 17903126.0 162.027863 779155.125 179.035034 2028925.375 180.038986 89605.96875 197.045425 8954588.0 198.049133 395770.71875 212.253647 8611.87793 212.679565 8391.320312 215.056137 19324.890625 223.024582 24654.490234 260.715454 8216.864258 358.066528 28585.035156 358.192627 294319.375 359.077362 113538.617188 359.190491 106666.554688 360.078857 9230.302734 END IONS BEGIN IONS PEPMASS=341.109 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_G6.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Gentiobiose M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O INCHI=AYRXSINWFIIFAE-UDKQPYHCSA-N INCHIAUX=N/A PUBMED=20056559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725656 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725656 SCANS=187 59.013874 78832.054688 71.013885 84434.148438 73.029549 19735.15625 74.202591 5033.347168 75.008659 6030.683105 87.008751 9045.976562 89.024475 273991.09375 95.418182 5911.254883 96.667915 5482.780762 101.024414 199316.171875 104.183022 5478.06543 113.024277 61614.992188 119.03508 127423.5625 125.02533 5978.31543 130.927185 5763.444336 131.034576 34892.96875 142.381714 5253.254395 143.035172 15484.054688 146.922714 8153.865234 147.921356 11429.02832 149.046326 15446.801758 149.937241 22977.316406 161.045486 60280.824219 179.056152 82783.007812 192.856201 10196.636719 207.871826 10365.954102 221.066833 75819.875 END IONS BEGIN IONS PEPMASS=431.098 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_G7.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME="5,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)-4H-chromen-4-one" M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O INCHI=ISQRJFLLIDGZEP-CMWLGVBASA-N INCHIAUX=N/A PUBMED=5321398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725657 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725657 SCANS=99 134.530014 8796.820312 267.032257 10731.594727 268.037811 1293811.0 269.043304 508252.15625 270.047089 66158.4375 271.058563 10677.838867 279.871521 11859.786133 311.054871 30960.96875 311.868042 9887.904297 341.06543 20007.423828 431.098206 21063822.0 432.101166 10978194.0 433.103729 1240105.875 596.296204 9267.961914 597.093445 16970.136719 597.433777 11301.222656 598.920227 9101.704102 599.053528 18417.685547 600.075867 13821.805664 600.233154 8145.157715 600.752258 10777.745117 602.824402 9638.505859 646.353882 9120.075195 767.191467 10027.529297 END IONS BEGIN IONS PEPMASS=273.077 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_H1.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Phloretin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O INCHI=VGEREEWJJVICBM-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725658 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725658 SCANS=197 73.684441 15464.977539 81.034729 80478.53125 83.015884 50574.527344 93.034645 647339.0 113.112839 20660.681641 119.050308 644606.625 120.053513 34936.574219 123.045219 1068853.625 124.048325 46089.78125 125.02449 1024324.6875 126.027748 39346.078125 135.046265 16302.5625 149.024933 23031.474609 151.00441 88532.992188 166.027115 21767.675781 167.034927 22385112.0 167.680283 18249.078125 168.038483 941838.125 179.035049 1694045.25 180.038177 71679.398438 187.076523 86831.578125 189.05545 61873.167969 229.087234 531153.8125 230.090454 51632.851562 255.066147 127228.523438 273.076721 16483327.0 274.080383 1509888.75 274.109131 21308.78125 END IONS BEGIN IONS PEPMASS=283.025 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_H2.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Rhein M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O INCHI=FCDLCPWAQCPTKC-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=10168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725659 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725659 SCANS=205 70.086906 6280.169434 73.566116 6990.977539 88.909889 5250.773926 89.459686 6448.468262 160.930222 6116.592773 178.09996 122994.523438 183.045776 22622.427734 193.721771 6458.100098 199.040695 9445.802734 215.034424 5907.491699 227.034988 14763.117188 229.051254 47580.0625 239.034866 2110222.0 240.038742 181928.015625 243.028458 30945.408203 255.027817 8187.155762 257.04541 2949920.75 258.048889 235270.296875 259.050323 6650.936035 271.061646 9421.008789 280.062561 8632.588867 283.025146 240045.109375 283.058044 11074.232422 283.134399 106112.210938 283.264221 754525.0625 284.030273 24203.699219 END IONS BEGIN IONS PEPMASS=303.051 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_H3.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Taxifolin M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O INCHI=CXQWRCVTCMQVQX-LSDHHAIUSA-N INCHIAUX=N/A PUBMED=439533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725660 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725660 SCANS=92 57.034721 8173.331055 65.992119 3708.990479 83.013962 35194.683594 85.594925 3526.295898 109.029549 26281.392578 121.029274 8481.446289 123.045052 30279.349609 124.016655 11023.601562 125.024475 2030812.625 126.027939 69031.421875 129.293274 4477.540039 131.048996 3853.222168 137.024796 39986.410156 138.028412 3929.027344 149.024445 96720.476562 150.032196 32033.464844 151.003845 173987.5625 151.040039 99634.085938 152.011658 103784.289062 152.043274 5985.053711 153.019394 271578.3125 154.022415 5766.068359 156.375168 3493.358643 161.02478 21738.542969 162.030792 4000.286133 163.003815 11309.085938 169.01416 5731.737793 172.053253 9186.635742 173.060593 23593.501953 174.032562 17890.609375 175.040207 338908.0 176.043503 20983.433594 177.01944 586694.8125 178.022873 36198.492188 178.998734 338002.46875 180.006287 149189.421875 181.014313 282227.40625 182.017349 13030.632812 187.075485 7261.718262 188.048386 16249.345703 189.056 60170.71875 191.035248 10840.238281 191.070786 10948.329102 191.87027 4194.702637 193.050354 20596.478516 197.060608 10785.551758 199.040161 124855.976562 200.044373 8821.47168 201.019226 34196.003906 202.025208 8041.796387 213.05603 23734.416016 215.035767 5316.950195 215.071548 26548.183594 216.043503 33685.722656 217.050781 338449.5625 218.054382 23563.517578 219.030273 32525.611328 231.066406 95182.867188 232.070221 5814.141602 235.061417 30336.412109 241.050735 304346.375 242.022583 17317.957031 242.054214 28806.453125 243.029907 47175.0 244.035339 4590.556152 256.235718 4393.990723 257.045624 50450.628906 258.048615 5665.796387 259.061432 349283.59375 260.065216 35886.089844 261.040527 3953.972656 267.030579 13109.304688 275.056305 427231.5625 276.059418 36339.867188 285.040497 2946420.0 286.043945 301090.84375 302.03772 4680.004395 303.051178 194291.90625 304.055267 23134.333984 END IONS BEGIN IONS PEPMASS=163.04 CHARGE=-1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_neg_P2_H4.mzML SEQ=*..* IONMODE=Negative ORGANISM=LEAFBOT NAME=Phenylpyruvic acid M-H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=CC=C(C=C1)CC(=O)C(=O)O INCHI=BTNMPGBKDVTSJY-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725661 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725661 SCANS=247 40.880463 6309.496582 52.500328 6109.179199 85.886818 5737.713379 91.055321 105031.117188 118.992477 14477.029297 131.772018 5634.060059 137.631546 6350.551758 162.893448 186847.390625 END IONS BEGIN IONS PEPMASS=283.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A1.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside" M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)O)O INCHI=VVSWDMJYIDBTMV-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=102946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725662 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725662 SCANS=328 53.038692 11099.104492 57.033417 9635.376953 61.028488 7199.89502 69.033478 202962.15625 71.049118 38998.714844 73.065117 14861.301758 79.054436 16667.775391 81.033432 171593.34375 81.316231 6293.563477 82.036591 7328.745117 85.028336 409226.03125 86.032021 9687.260742 87.043983 54377.800781 89.059761 7402.183105 91.054184 45176.515625 97.028618 27513.246094 99.044029 108392.054688 101.023102 38639.566406 103.039406 15961.69043 105.033424 26468.990234 107.04908 310808.5625 108.052895 17561.119141 109.028336 167903.578125 110.032005 11640.946289 121.06459 91685.5 127.038887 554668.3125 128.042679 22886.650391 129.070847 10582.969727 145.049652 64781.882812 147.965057 23036.353516 175.959488 25148.660156 193.969711 29116.496094 205.970215 43781.71875 223.980835 17956.658203 252.965469 5459.126953 END IONS BEGIN IONS PEPMASS=340.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Papaverine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC INCHI=XQYZDYMELSJDRZ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725663 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725663 SCANS=376 55.480473 101446.023438 79.457291 20048.132812 79.795647 21767.208984 104.029465 24730.904297 146.478729 31350.986328 190.989639 27659.404297 202.086349 2458497.25 203.087173 255933.78125 296.127014 70175.921875 308.130646 22755.310547 310.104248 48025.425781 324.121887 628772.125 325.130066 970664.375 326.13736 124349.585938 340.153229 101894712.0 341.156952 13789848.0 END IONS BEGIN IONS PEPMASS=155.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A3.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="Methyl(2-oxa-6-azatricyclo[4.2.1.03,7]non-8-yl)amine" M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CNC1C2CN3C1C(O2)CC3 INCHI=OPMNROCQHKJDAQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3716322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725664 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725664 SCANS=286 59.021248 778269.3125 68.02124 712792.625 82.065247 953094.0625 84.080643 1504597.0 95.048981 1188275.25 112.075661 21941720.0 124.075737 10576802.0 126.091309 1832198.375 139.705109 807723.5625 155.117813 515752800.0 156.121429 23943704.0 END IONS BEGIN IONS PEPMASS=309.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A3.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME="Methyl(2-oxa-6-azatricyclo[4.2.1.03,7]non-8-yl)amine" 2M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CNC1C2CN3C1C(O2)CC3 INCHI=OPMNROCQHKJDAQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3716322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725665 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725665 SCANS=298 56.238243 6873.022461 68.763931 6113.549316 86.401413 6233.847168 86.930672 6355.802734 101.241165 6045.853516 150.951141 15291.311523 152.944748 309026.75 155.117844 996097.5 156.121643 41744.320312 167.117905 8418.472656 170.955322 405527.40625 171.958557 8734.970703 184.970535 18627.460938 188.966095 86183.539062 193.971603 16188.800781 211.980377 6376.859375 230.958664 375122.875 231.960678 19561.035156 248.969421 68877.789062 271.983673 11090.625 309.254486 6273.977051 END IONS BEGIN IONS PEPMASS=330.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A7.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Sinomenine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC INCHI=INYYVPJSBIVGPH-QHRIQVFBSA-N INCHIAUX=N/A PUBMED=5459308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725666 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725666 SCANS=188 53.859627 63774.359375 53.926083 19605.486328 56.049442 14717.573242 58.065144 2025959.875 59.049198 159447.359375 59.068539 89686.257812 60.080574 22283.386719 61.908089 12056.083984 79.021011 25581.025391 82.667747 60682.773438 101.003761 12542.245117 101.059189 17872.566406 123.080109 69275.921875 137.05954 252362.921875 138.063461 36826.570312 151.075455 404656.15625 151.56926 23617.210938 152.078537 47072.394531 163.074783 15164.899414 172.914062 213722.0625 173.912674 95926.734375 174.91011 613328.75 175.07579 19510.103516 175.910904 29006.291016 180.099792 23428.443359 181.064819 232998.578125 182.067795 45788.878906 187.074844 73204.820312 188.079636 24990.882812 190.925156 91023.054688 191.922684 85377.335938 192.100113 72311.09375 192.920319 266173.53125 193.064331 22959.914062 193.109741 177128.375 193.919739 13552.140625 194.112778 52291.121094 195.080658 152729.125 196.083618 51795.96875 198.065781 29575.949219 199.073196 31446.308594 201.092224 23214.427734 206.936646 13548.325195 207.044724 57304.164062 207.0811 73054.507812 209.059814 343157.125 210.063721 81408.4375 210.093155 19127.082031 211.075943 27981.085938 212.082047 28791.818359 213.091263 704656.5625 213.936935 14469.363281 214.094925 181674.59375 215.935623 36052.132812 223.075317 955602.0 224.078995 302733.53125 225.092255 64039.390625 227.070724 55060.925781 227.105774 75167.25 228.109329 22703.09375 229.108871 73969.859375 230.115234 83047.71875 235.075745 83869.867188 236.077148 33291.328125 237.090424 51401.539062 238.092712 23420.740234 239.07048 1068648.625 239.105392 108524.5625 240.074799 300480.84375 240.107269 62580.613281 241.085617 882475.25 241.111832 27280.183594 242.089157 217634.65625 242.118088 120695.1875 243.094467 21373.462891 243.123703 31657.191406 245.118256 145161.796875 246.120468 48910.65625 250.931915 66964.875 251.927414 106504.203125 252.925018 409856.875 253.921509 100040.945312 254.116425 24357.21875 255.101562 837531.125 256.105652 307044.40625 257.079285 34765.011719 257.11496 40026.476562 258.124329 20178.671875 259.094818 89617.171875 267.10022 163185.921875 268.105804 57146.882812 269.118622 129645.359375 270.120392 22662.486328 270.148926 299386.9375 271.097168 260689.65625 271.150452 109434.90625 272.098663 77982.125 273.111755 286140.625 274.113953 106584.859375 280.133331 114664.070312 281.112701 68124.796875 282.12207 36070.863281 284.104004 39769.546875 287.127502 114442.0 288.132141 38993.273438 298.141846 111077.195312 299.127045 45288.648438 299.153412 23826.527344 300.127472 25584.474609 302.178345 20236.460938 314.138672 53641.898438 315.144409 86373.734375 330.168854 74610400.0 331.17215 37086380.0 332.177246 3523144.0 END IONS BEGIN IONS PEPMASS=227.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A9.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=L-Carnosine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN INCHI=CQOVPNPJLQNMDC-ZETCQYMHSA-N INCHIAUX=N/A PUBMED=439224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725667 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725667 SCANS=301 54.948231 54669.585938 55.016605 93666.6875 55.193111 53980.699219 61.424557 66091.515625 78.94706 55007.089844 95.060089 308918.28125 101.573143 57106.375 105.110069 64680.453125 105.885101 57912.589844 110.07119 17088502.0 111.075531 283733.875 112.086884 134796.875 122.071167 1590124.0 138.066132 1278749.875 139.068466 61639.097656 152.081711 1858607.75 154.060989 137872.796875 156.076599 24223738.0 157.080536 804184.8125 164.081726 3450738.25 165.084824 120893.976562 166.097412 118601.75 180.076675 5120644.0 181.108276 8642815.0 182.092392 155186.953125 182.111649 319173.15625 192.076614 1932240.125 193.079788 77531.617188 198.087357 1880406.25 199.09111 81526.117188 209.081924 43328.644531 209.103088 2658808.0 210.087097 23847656.0 211.090515 1252353.625 227.113739 14410061.0 228.117142 712784.5 END IONS BEGIN IONS PEPMASS=335.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_A12.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Strychnine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg 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6145.859375 88.273643 6807.330078 127.840248 5945.147461 173.71376 5992.845215 202.054123 13897.444336 226.039307 9011.916016 255.064987 4975599.0 256.068512 535802.5625 276.129028 5439.677246 END IONS BEGIN IONS PEPMASS=286.253 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_D6.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Leelamine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C INCHI=JVVXZOOGOGPDRZ-SLFFLAALSA-N INCHIAUX=N/A PUBMED=62034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725683 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725683 SCANS=267 54.784515 20297.730469 55.054131 203869.65625 57.06982 102057.4375 69.069778 153163.890625 81.06971 19338.175781 83.085327 1321872.75 84.08876 36282.050781 85.10112 28241.521484 93.050957 10208.012695 95.085396 51544.101562 97.100937 444371.84375 98.10421 24775.371094 109.10144 60142.546875 111.116615 255680.03125 115.055634 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287.255829 2312486.5 287.299225 16085.714844 END IONS BEGIN IONS PEPMASS=355.202 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_D9.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynanthine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O INCHI=BLGXFZZNTVWLAY-DKJBZYCGSA-N INCHIAUX=N/A PUBMED=92766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725684 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725684 SCANS=246 50.870312 3310.706543 53.772827 16604.763672 54.654507 3539.882568 57.634197 25103.933594 57.638191 10206.180664 58.250378 10195.452148 58.25351 4841.798828 59.034702 3187.155518 67.49662 21958.845703 69.61113 4318.937988 88.92495 18906.158203 93.070442 4385.52832 94.067451 5953.115723 105.069656 10182.00293 107.085464 4837.705078 117.059273 7574.318359 117.069725 73049.132812 118.073875 6334.222168 130.064667 32236.914062 132.080383 20070.597656 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FILENAME=20240624_JK_Standards_pos_P1_E9.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(-)-Cotinine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1[C@@H](CCC1=O)C2=CN=CC=C2 INCHI=UIKROCXWUNQSPJ-VIFPVBQESA-N INCHIAUX=N/A PUBMED=854019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725690 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725690 SCANS=247 43.541996 10178.439453 49.558876 9931.519531 50.238449 10085.097656 52.867844 9361.433594 80.049713 31834.361328 98.060333 23861.396484 99.66658 10330.134766 101.003151 2051683.625 107.053703 9765.625977 146.059036 12564.512695 177.102249 1857035.125 178.105667 464303.71875 179.120117 10870.500977 END IONS BEGIN IONS PEPMASS=180.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_E10.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Fusaric acid M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CCCCC1=CN=C(C=C1)C(=O)O INCHI=DGMPVYSXXIOGJY-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725691 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725691 SCANS=227 43.02087 5912.097656 68.310898 6289.479492 68.469574 5574.417969 77.843269 5582.800781 93.594048 5832.88623 96.11319 6707.980469 101.003212 745545.4375 102.007347 60207.503906 102.999016 96429.445312 103.007355 9611.788086 122.968178 5805.416992 134.096924 9954.833008 141.006317 6018.60498 152.107101 1139034.875 153.110413 58852.199219 162.091782 26500.158203 180.101974 3830556.0 181.105484 233030.171875 181.126328 9208.47168 194.116379 16285.90918 195.37323 6105.45459 END IONS BEGIN IONS PEPMASS=297.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_E12.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Cinchonamine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C=CC1CN2CCC1CC2C3=C(C4=CC=CC=C4N3)CCO INCHI=YAUKSCGKZYUZRH-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=521233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725692 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725692 SCANS=256 54.313538 40713.742188 69.370033 38069.648438 70.125412 51115.429688 80.050537 63016.921875 84.080818 79916.117188 93.07061 199079.375 93.539566 41887.867188 94.066582 48772.058594 105.07106 54967.253906 107.085716 152200.546875 108.081245 173288.640625 110.096558 64878284.0 111.100151 2333420.25 119.085663 185691.671875 122.096176 188132.1875 124.112923 64250.113281 132.081161 110583.640625 136.112427 1852861.625 137.115128 76114.601562 144.081573 254431.015625 158.097351 269175.90625 162.09169 283629.125 172.077209 62519.640625 174.091675 4343952.0 175.095657 216822.859375 188.10788 63634.132812 200.107559 100832.125 202.123245 164366.921875 210.127808 260703.765625 212.107468 56840.492188 222.126495 62007.507812 224.144531 80726.960938 226.123215 615502.0 228.138809 6712026.0 229.141922 721823.1875 236.143005 80602.421875 240.139435 140843.78125 250.158096 112340.492188 253.168961 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38951800.0 338.194031 5224942.5 354.190033 89663.039062 355.19989 75634528.0 356.204193 10497574.0 END IONS BEGIN IONS PEPMASS=326.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_F9.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Ergonovine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C INCHI=WVVSZNPYNCNODU-XTQGRXLLSA-N INCHIAUX=N/A PUBMED=443884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725695 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725695 SCANS=343 58.065006 293164.15625 70.245361 10449.932617 75.880486 17670.359375 76.07547 165364.625 82.993149 9601.587891 94.717239 11482.268555 99.82045 9469.8125 112.075462 107963.359375 113.05941 11953.25293 130.065582 22769.798828 130.085892 127064.507812 145.113052 12386.086914 152.050659 12531.376953 159.112366 16360.823242 168.080414 80020.359375 171.11235 20427.609375 180.080338 276737.65625 181.084198 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IONS PEPMASS=175.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G1.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Gramine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN(C)CC1=CNC2=CC=CC=C21 INCHI=OCDGBSUVYYVKQZ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=6890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725696 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725696 SCANS=366 46.065121 2279642.25 130.065063 17428596.0 131.068542 983562.1875 185.525482 53136.796875 END IONS BEGIN IONS PEPMASS=269.088 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G3.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Beta-inosine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O INCHI=UGQMRVRMYYASKQ-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=135000000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725697 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725697 SCANS=276 54.963963 554.28418 55.017838 1248.091919 57.033539 2340.094727 59.049259 588.826294 59.518284 475.694611 61.028358 604.064819 69.033615 939.530579 73.028618 874.757202 79.021111 690.622681 85.028427 3089.427734 97.028564 1491.536743 115.039406 3663.921387 133.049896 5784.535156 137.045776 1173430.375 138.05014 34898.976562 187.21315 1227.803711 190.946304 1097.16333 209.965347 1284.602661 215.059372 1777.057617 220.36731 590.009644 222.892883 562.705566 252.966812 915.823486 279.089813 692.77478 END IONS BEGIN IONS PEPMASS=228.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G4.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Flindersine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C INCHI=PXNMNABLQWUMCX-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=68230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725698 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725698 SCANS=251 50.233265 1274.152588 55.511444 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6723.121582 207.498489 6806.609375 214.933014 16696.1875 215.503983 21376.544922 216.002853 29226.880859 216.502014 32655.994141 227.012329 6048.381348 277.049896 48598.675781 278.056976 289877.8125 279.060272 27469.197266 292.067657 79625.085938 293.080383 6235069.5 294.083984 719826.9375 END IONS BEGIN IONS PEPMASS=295.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G7.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(-)-Eburnamonine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2 INCHI=WYJAPUKIYAZSEM-MOPGFXCFSA-N INCHIAUX=N/A PUBMED=71203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725700 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725700 SCANS=231 58.065338 4647.296387 59.980888 2673.885254 70.06498 114523.984375 73.919945 14286.449219 74.592667 3232.221191 77.394325 7681.535156 82.064774 4546.473633 83.072777 3557.7771 84.080582 148532.78125 122.097275 5097.612305 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SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G10.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Atropine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3 INCHI=RKUNBYITZUJHSG-PJPHBNEVSA-N INCHIAUX=N/A PUBMED=174174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725701 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725701 SCANS=291 67.053452 20766.597656 70.064568 19405.353516 72.668785 44993.902344 76.086174 46182.0 91.054649 37472.371094 93.069916 603091.9375 121.068024 37312.453125 124.112106 11582425.0 125.00705 40561.304688 125.11541 411591.40625 133.1185 34272.871094 142.121979 24532.806641 203.085449 158884.28125 216.582535 31958.333984 259.155945 42893.589844 260.164276 615439.0 261.168274 71222.914062 290.174133 166943776.0 291.17807 16344288.0 END IONS BEGIN IONS PEPMASS=231.137 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G11.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Parthenolide M-H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C INCHI=KTEXNACQROZXEV-PVLRGYAZSA-N INCHIAUX=N/A PUBMED=7251185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725702 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725702 SCANS=134 53.969158 4989.630371 66.735893 5510.737305 77.857201 5193.271973 81.069717 20995.228516 92.39048 5103.391113 93.070213 6284.771973 93.390686 5775.445312 95.084915 5514.294922 98.403015 5071.205078 107.085609 5690.697754 119.085129 6568.54541 129.070358 6765.657715 131.085571 10925.303711 143.085556 15139.827148 145.101288 22389.830078 151.07515 8670.256836 157.101685 19480.181641 159.117065 14334.709961 161.095703 10230.716797 171.116714 17101.009766 173.096436 12480.707031 175.075333 13664.681641 185.132843 92351.640625 187.985855 6513.900391 189.092453 9732.741211 189.127365 12287.884766 195.116562 11353.103516 203.106812 29215.960938 203.143158 32429.236328 213.12764 28864.082031 231.137985 177813.03125 232.141968 19304.720703 END IONS BEGIN IONS PEPMASS=269.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_G12.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=5-Hydroxy-7-methoxyflavone M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O INCHI=IRZVHDLBAYNPCT-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5281954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725703 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725703 SCANS=128 197.28981 5883.208984 202.471512 5442.242676 214.08989 5583.773438 249.079346 5217.907715 269.080658 1994806.375 270.084351 224843.21875 273.131104 5563.379883 END IONS BEGIN IONS PEPMASS=273.258 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_H6.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Sclareol M-2H2O+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C INCHI=XVULBTBTFGYVRC-HHUCQEJWSA-N INCHIAUX=N/A PUBMED=163263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725704 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725704 SCANS=139 51.304787 6026.02832 54.457359 5583.310547 55.054153 5597.125977 57.070194 6991.185059 61.312817 5333.065918 67.054352 6689.630371 69.069855 32946.683594 81.069794 54735.90625 83.085823 18555.578125 89.124992 4941.413574 93.070099 7948.220215 95.085655 46203.835938 95.293892 5421.950195 97.101318 19502.808594 107.085236 29358.310547 109.101173 96635.476562 111.116829 30861.443359 119.085274 7793.118652 121.100914 36226.753906 123.116974 60985.0 133.102036 6410.121582 135.116852 54982.957031 137.132462 50611.71875 147.116882 14323.202148 149.132507 206633.015625 150.136429 18501.210938 151.147858 7373.293945 161.132965 16846.585938 163.148102 514437.28125 164.152069 32591.710938 175.148285 23795.634766 177.163605 82793.015625 189.163834 25237.853516 191.17926 134248.8125 192.182922 9760.078125 203.083099 66125.289062 203.179565 69665.328125 204.182983 11020.539062 217.194504 72435.851562 218.199799 7531.029785 231.210846 17102.919922 273.257751 527559.5 274.261139 75428.226562 END IONS BEGIN IONS PEPMASS=368.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P1_H12.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(+)-Bicuculline M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3 INCHI=IYGYMKDQCDOMRE-ZWKOTPCHSA-N INCHIAUX=N/A PUBMED=10237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725705 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725705 SCANS=389 59.95385 9759.93457 60.039474 9938.06543 91.603767 9972.899414 110.276733 9448.455078 119.583824 9128.341797 149.059738 477147.28125 150.062576 25492.277344 159.043579 19938.402344 160.052292 14122.611328 161.060059 9548.074219 175.038757 21077.013672 176.070755 343952.6875 176.089676 18762.259766 177.018448 22146.4375 177.074646 20274.341797 179.034164 27938.275391 187.038666 10536.418945 188.070923 91975.554688 189.078644 309050.1875 190.086273 2942615.75 191.092255 374245.34375 192.098251 14532.459961 193.049591 21611.355469 223.075256 30621.394531 235.074829 31340.171875 249.056198 39488.839844 251.070511 70476.289062 261.054626 93436.101562 263.070465 97249.976562 264.073334 22802.394531 265.085724 26098.613281 267.064484 43243.082031 276.658417 9812.960938 277.049713 489182.1875 278.054291 47270.886719 279.065186 118677.476562 280.069672 11127.133789 281.043762 23112.71875 281.080414 157770.21875 282.085358 16603.835938 289.049957 326079.78125 290.053772 43850.3125 291.065094 124234.828125 292.071106 84378.546875 293.080902 115141.039062 295.060486 227296.015625 296.064117 24467.767578 297.076447 40844.136719 303.067322 86011.835938 307.059814 16176107.0 308.063599 1903161.625 309.075531 123635.5 319.060333 2328144.75 320.062775 267780.0 321.075623 70225.367188 325.070953 1216826.0 326.073395 139855.921875 332.089478 48586.773438 333.075775 13546.825195 335.078522 97456.71875 337.070953 626718.0 338.073151 85306.320312 339.086761 32904.734375 350.102936 266415.4375 351.103546 34088.457031 368.112305 21434792.0 369.116272 2956793.5 369.236694 17216.314453 END IONS BEGIN IONS PEPMASS=285.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_A1.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Biochanin A M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O INCHI=WUADCCWRTIWANL-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725706 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725706 SCANS=138 54.788418 5006.787598 64.059738 5223.367676 74.196365 5471.26416 93.102295 4821.088867 103.227745 5375.327148 118.419167 6394.855469 126.000298 5818.984375 285.075653 1581060.5 286.079224 169845.828125 299.228577 5628.335938 END IONS BEGIN IONS PEPMASS=245.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_A2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Thermopsine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4C3=CC=CC4=O INCHI=FQEQMASDZFXSJI-RWMBFGLXSA-N INCHIAUX=N/A PUBMED=682648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725707 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725707 SCANS=336 51.141109 10070.21582 98.096489 181455.640625 101.617294 8883.773438 105.942825 13727.307617 112.113914 9275.325195 184.885025 13646.722656 203.085052 63485.132812 244.153671 82965.070312 245.164322 42898348.0 246.167709 4052042.5 END IONS BEGIN IONS PEPMASS=219.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_B4.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=L-Abrine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O INCHI=CZCIKBSVHDNIDH-NSHDSACASA-N INCHIAUX=N/A PUBMED=160511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725708 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725708 SCANS=226 59.483921 8775.411133 74.923592 9129.742188 88.039215 2043316.0 89.04274 29540.636719 106.402336 10653.702148 115.056984 24814.753906 117.059174 24747.941406 118.064682 71131.453125 130.065491 32090.615234 132.080612 8780587.0 133.084213 384056.3125 143.075333 30097.042969 144.080795 224781.28125 145.083496 13969.400391 146.059937 1412334.0 147.064362 50185.878906 160.075516 27229.033203 170.059586 61383.421875 173.107285 359911.375 173.126099 18284.925781 174.110596 25189.359375 188.070267 16171357.0 189.073792 859605.6875 219.112671 2259524.75 220.116089 132083.171875 END IONS BEGIN IONS PEPMASS=220.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_C1.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=trans-Zeatin M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO INCHI=UZKQTCBAMSWPJD-FARCUNLSSA-N INCHIAUX=N/A PUBMED=449093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725709 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725709 SCANS=226 57.069195 6049.26709 67.053474 5823.775391 84.079369 2260.858154 85.063927 11165.65625 94.064171 4073.139893 95.452431 1833.575806 119.036087 4996.466797 135.065216 2624.898438 136.06015 2456011.5 137.064514 63545.066406 145.518066 2299.271973 148.060074 415236.125 149.063156 10523.792969 159.064682 12438.482422 173.080048 2685.919922 175.095337 13640.102539 185.08017 121171.460938 186.082993 4104.935547 202.106323 1103395.625 203.081543 19063.242188 203.1091 58018.519531 220.116425 5547359.0 221.119659 332423.71875 END IONS BEGIN IONS PEPMASS=328.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_C2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Isoboldine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC INCHI=LINHZVMHXABQLB-ZDUSSCGKSA-N INCHIAUX=N/A PUBMED=133323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725710 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725710 SCANS=189 53.662434 7939.775391 61.208027 8209.299805 84.997383 7859.727051 99.0756 8015.710449 127.824387 9943.118164 206.335999 10857.643555 233.060959 49771.25 237.091263 91669.132812 240.080124 11957.004883 250.065231 15375.414062 253.086212 27909.898438 264.075134 11641.453125 265.08551 12704423.0 266.089203 1435872.125 267.101715 49346.601562 269.116882 35476.558594 282.089081 174145.921875 283.092316 26699.445312 285.10968 16325.904297 296.129089 84143.445312 297.111664 14405268.0 298.115356 1802031.25 328.154205 2062188.625 329.157013 292995.0625 329.206451 15654.652344 END IONS BEGIN IONS PEPMASS=261.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_C9.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Khellin M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC INCHI=HSMPDPBYAYSOBC-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=3828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725711 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725711 SCANS=131 63.348732 6172.967773 72.196632 1839.585571 95.36232 2030.246826 119.386932 2406.424316 120.55159 1895.073364 154.946213 3069.596436 163.006531 3030.557373 182.941406 1827.183105 214.030045 2056.397217 230.055862 39210.886719 231.027802 611381.1875 232.030762 36990.273438 246.050919 4542205.5 247.054718 369340.3125 260.064667 2722.104736 261.074005 9772898.0 262.07785 910321.875 END IONS BEGIN IONS PEPMASS=251.212 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_D3.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Leontiformine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O INCHI=LUGPGVVCVOWJLT-QLFBSQMISA-N INCHIAUX=N/A PUBMED=442955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725712 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725712 SCANS=258 53.389614 13657.576172 59.183472 13488.249023 84.078064 19417.814453 84.083557 14653.678711 108.508202 13330.273438 112.078499 17239.644531 114.091568 63055.386719 138.128433 34714.015625 200.636795 18443.136719 221.200409 35475.785156 223.216934 4058804.0 224.220169 335346.40625 224.248383 19467.587891 249.196365 19388.787109 250.200623 31259.017578 251.211411 52605312.0 252.214859 5185814.5 252.284409 41541.542969 END IONS BEGIN IONS PEPMASS=213.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_D5.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Harmine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC INCHI=BXNJHAXVSOCGBA-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5280953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725713 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725713 SCANS=357 48.117706 13925.364258 49.368774 16619.570312 78.181595 16491.666016 78.203995 14988.689453 97.18531 16874.683594 169.07811 34450.160156 170.083832 24215.513672 198.078445 185135.6875 211.086487 24148.886719 213.101883 51501624.0 214.105316 4535984.0 214.158676 24636.140625 END IONS BEGIN IONS PEPMASS=102.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_E3.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=L-Azetidine-2-carboxilic acid M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CNC1C(=O)O INCHI=IADUEWIQBXOCDZ-VKHMYHEASA-N INCHIAUX=N/A PUBMED=16486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725714 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725714 SCANS=143 44.049572 11249.858398 56.0495 114918.046875 57.05286 2349.817871 59.060421 38049.65625 60.044487 4932.069336 61.109699 1123.330811 85.075943 3824.654541 101.003181 24893.845703 101.070877 15387.542969 101.107552 1069.903931 102.006897 1853.56604 102.054947 178660.015625 102.127686 11202.722656 102.999245 3096.023682 103.058197 5068.278809 103.086349 5596.605469 END IONS BEGIN IONS PEPMASS=253.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_E7.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=5-Methoxyflavone M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=COC1=CC=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3 INCHI=XRQSPUXANRGDAV-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=94525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725715 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725715 SCANS=228 51.871452 1210.858398 55.10463 1161.075562 65.139969 1332.82666 66.085571 1258.994263 67.297226 1113.709717 100.156807 1168.992554 115.781349 2053.361328 136.018478 2060.186768 139.035614 1479.169189 140.383499 1522.731323 237.05928 4900.181641 238.062485 73532.289062 239.064957 6080.200195 252.078613 4721.035156 253.085403 5828838.0 254.088989 602529.8125 END IONS BEGIN IONS PEPMASS=176.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_F5.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=L(+)-Citrulline M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=RHGKLRLOHDJJDR-BYPYZUCNSA-N INCHIAUX=N/A PUBMED=9750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725716 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725716 SCANS=213 53.723995 5693.201172 70.065216 222458.609375 70.65197 5145.023438 71.068466 16612.939453 77.90522 6142.812988 83.389763 6479.588867 97.076378 11038.330078 113.07106 288818.59375 114.055046 61384.246094 114.074196 32478.296875 115.086678 161269.03125 116.070885 57502.816406 116.089966 24353.4375 117.074356 11173.177734 130.097443 10056.130859 133.097183 19124.523438 135.897964 5669.44043 141.065796 21045.767578 159.076569 1598559.375 160.080154 259824.796875 161.08255 16824.626953 176.103333 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DATACOLLECTOR=Josh Kellogg SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N INCHI=RHGKLRLOHDJJDR-BYPYZUCNSA-N INCHIAUX=N/A PUBMED=9750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725718 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725718 SCANS=68 43.716743 5402.977539 43.869488 5028.526367 56.223656 5238.605957 66.855576 5649.973145 67.629303 5856.72168 123.744682 6073.28125 END IONS BEGIN IONS PEPMASS=235.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_F7.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=(-)-Sparteine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4 INCHI=SLRCCWJSBJZJBV-ZQDZILKHSA-N INCHIAUX=N/A PUBMED=644020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725719 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725719 SCANS=245 50.188343 5726.965332 55.824009 4947.816895 67.431969 5427.382324 71.62458 5405.367188 73.981842 4849.661621 98.09108 17245.337891 98.100105 19361.861328 101.682205 6561.78125 107.523743 6663.775391 233.20079 14035.150391 234.203079 54480.273438 235.215881 22753682.0 236.21936 2249716.5 END IONS BEGIN IONS PEPMASS=222.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=20240624_JK_Standards_pos_P2_G2.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=N-methylcorydaldine M+H PI=Kellogg DATACOLLECTOR=Josh Kellogg SMILES=CN1CCC2=CC(=C(C=C2C1=O)OC)OC INCHI=BDIZBBGNYDRCCA-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=303906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012725720 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00012725720 SCANS=231 54.146252 891.588196 55.46735 876.788025 67.576485 767.215149 96.165535 1506.863403 101.371727 1579.102295 150.067642 15347.152344 165.091003 383222.875 166.094406 27247.28125 178.062485 2084.866699 179.069534 4049.394531 191.069946 3596.435059 193.085907 1890.356079 194.118256 16624.152344 206.084122 3786.548584 207.088669 10071.541016 221.101715 2438.194336 222.112015 4664808.5 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SMILES=CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 INCHI=GHKISGDRQRSCII-ZOCIIQOWSA-N INCHIAUX=N/A PUBMED=197810.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748091 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748091 SCANS=6827 67.053558 134901.65625 69.06916 216465.65625 71.085281 33285.90625 72.080444 14981.448242 79.053246 34030.925781 81.060989 17593.029297 81.069183 209421.640625 83.084694 144268.078125 85.100357 15768.977539 86.0597 13828.279297 91.053993 24650.080078 93.068909 58875.699219 95.084686 205884.3125 97.064285 29818.050781 97.100502 96126.296875 100.075081 25690.369141 105.069427 32329.966797 107.084579 36503.3125 109.100349 90630.710938 111.079353 23835.076172 111.11515 16523.222656 114.092026 24239.412109 119.08493 23894.138672 121.100426 51242.207031 123.116005 40349.335938 133.100677 34418.066406 135.117004 25132.949219 147.116379 24680.376953 178.314346 29612.636719 214.081757 13194.040039 END IONS BEGIN IONS PEPMASS=729.242 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30055.761719 END IONS BEGIN IONS PEPMASS=338.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=columbamine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Columbamine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC INCHI=YYFOFDHQVIODOQ-UHFFFAOYSA-O INCHIAUX=N/A PUBMED=72310.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748095 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748095 SCANS=7153 66.394814 260965.125 67.053673 2002878.5 69.061935 414386.65625 69.069336 6936695.0 69.951004 290935.5625 71.084946 2884630.25 72.043564 281242.875 72.080399 621759.5625 79.054077 745830.5 81.069336 2531302.5 83.048683 377224.125 83.084946 5314454.0 85.100365 818487.375 86.059692 797934.1875 93.069366 1872298.5 95.085037 2422841.5 97.064087 1388319.5 97.100639 3079985.25 100.075455 1308832.875 107.084869 1384282.25 109.100433 1376470.125 111.079826 923976.8125 111.115959 1029723.875 114.0924 656543.625 121.100838 1222624.375 123.115448 421497.15625 125.094704 531797.0625 128.105408 339754.78125 135.116806 912180.5625 149.132767 435351.34375 178.299484 1285880.875 178.33728 485034.9375 322.105438 336754.9375 END IONS BEGIN IONS PEPMASS=370.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corydaline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corydaline M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC INCHI=VRSRXLJTYQVOHC-YEJXKQKISA-N INCHIAUX=N/A PUBMED=101301.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748096 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748096 SCANS=4756 101.977371 13135.579102 105.069427 38752.492188 133.064636 48025.027344 134.071869 15293.035156 135.07959 33960.636719 136.051819 85420.875 147.075882 20450.21875 149.097153 13633.703125 150.067047 264572.6875 151.074982 155206.328125 156.532867 14451.141602 164.08252 74696.539062 165.090805 946218.0625 176.073807 35766.675781 177.079453 53343.210938 178.097061 14392.583984 179.106094 120842.585938 190.086411 87288.09375 192.060715 33548.148438 192.101761 1613361.5 203.105286 16234.716797 204.101547 84101.695312 205.109604 138356.765625 206.11618 49196.359375 218.117889 41112.785156 322.146271 48436.375 323.128418 15982.469727 326.170654 29131.390625 340.155731 33383.417969 354.169769 73523.554688 355.179626 26697.248047 370.202728 131322.796875 END IONS BEGIN IONS PEPMASS=761.377 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corydaline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corydaline 2M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC INCHI=VRSRXLJTYQVOHC-YEJXKQKISA-N INCHIAUX=N/A PUBMED=101301.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748097 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748097 SCANS=4119 130.942673 10810.414062 135.608978 10357.140625 178.297607 38758.53125 180.114349 10134.552734 213.657684 11751.375977 END IONS BEGIN IONS PEPMASS=392.183 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corydaline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corydaline M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC INCHI=VRSRXLJTYQVOHC-YEJXKQKISA-N INCHIAUX=N/A PUBMED=101301.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748098 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748098 SCANS=4114 125.11454 13431.939453 154.403748 13395.473633 178.322723 55649.863281 201.70372 13592.618164 329.937714 12551.47168 END IONS BEGIN IONS PEPMASS=739.395 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corydaline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corydaline 2M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC INCHI=VRSRXLJTYQVOHC-YEJXKQKISA-N INCHIAUX=N/A PUBMED=101301.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748099 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748099 SCANS=4093 178.315155 41249.359375 370.213989 152454.3125 END IONS BEGIN IONS PEPMASS=367.142 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748100 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748100 SCANS=3978 121.810539 303338.59375 130.899109 283336.3125 178.294296 475598.84375 178.330536 552250.75 END IONS BEGIN IONS PEPMASS=368.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748101 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748101 SCANS=4133 72.966835 42502.445312 135.02446 55393.5625 135.042999 667994.25 136.046432 373637.5 149.021133 52618.210938 149.059814 78416.8125 150.062546 59463.40625 157.06395 48278.75 160.046387 72078.101562 161.058517 97013.0625 162.061584 68253.523438 163.038116 531446.125 164.04129 354767.46875 174.060577 55077.6875 175.07399 189245.015625 176.078079 162766.78125 177.020889 91673.328125 177.053757 1317169.875 178.057053 1057191.625 178.305756 233849.140625 187.074203 126756.148438 188.075928 126698.070312 191.088058 103440.125 201.050476 52714.238281 203.090454 89907.867188 231.076126 49758.496094 232.082581 211494.0 241.410309 48488.652344 259.074982 67012.476562 260.079468 159007.8125 261.091248 201495.8125 262.093445 1113512.125 268.067688 86712.296875 275.066101 102847.242188 280.106293 72888.132812 289.084839 289141.1875 290.088531 2637640.75 294.08252 97187.335938 305.075348 201588.4375 320.100586 285280.6875 338.110565 171989.140625 351.141144 165175.515625 END IONS BEGIN IONS PEPMASS=350.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline M-H2O+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748102 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748102 SCANS=3809 62.321255 9763.449219 64.658485 10266.103516 64.872581 9954.557617 67.042656 9821.983398 73.071548 8613.110352 75.58165 9099.525391 76.17588 10436.836914 79.951485 8679.736328 80.944557 8923.503906 93.196243 9853.479492 96.440926 11703.407227 97.176483 9006.089844 98.506058 8969.009766 99.654182 9965.955078 101.657478 8936.65332 104.592171 11331.439453 122.11618 11029.495117 125.126045 10049.981445 131.267975 10097.023438 131.813675 9778.964844 146.425018 12167.256836 147.172974 9512.370117 148.089005 9300.328125 153.694839 10146.099609 177.160049 10558.520508 178.244904 10384.890625 178.300476 13179.298828 185.787491 8825.885742 197.848145 11808.211914 202.08374 10366.841797 202.922348 9315.282227 215.033096 9251.25 215.425919 10370.546875 216.599396 9930.605469 217.372421 11309.832031 221.075226 9858.964844 240.599396 9735.680664 276.616119 9651.994141 278.794495 10402.322266 283.39563 10251.757812 284.632233 11595.445312 289.090332 11875.554688 295.555695 10467.806641 316.731262 12892.772461 350.896973 11888.712891 351.097107 11148.040039 END IONS BEGIN IONS PEPMASS=757.273 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline 2M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748103 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748103 SCANS=3976 122.619736 8183.001953 178.327774 44301.335938 281.664124 12261.217773 390.130676 1749523.25 431.15567 40676.546875 757.271667 52032.648438 END IONS BEGIN IONS PEPMASS=390.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748104 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748104 SCANS=5541 82.710098 12977.064453 90.732834 12858.931641 95.758179 11456.754883 318.075592 25658.929688 332.093109 39999.292969 END IONS BEGIN IONS PEPMASS=735.291 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=corynoline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline 2M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748105 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748105 SCANS=3895 124.677414 12517.461914 178.320511 42711.050781 368.162781 102410.773438 369.16391 81814.210938 END IONS BEGIN IONS PEPMASS=366.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=dehydrocorydaline_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Dehydrocorydaline M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC INCHI=RFKQJTRWODZPHF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=34781.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748106 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748106 SCANS=4286 69.430969 414923.40625 178.30574 2642997.75 178.342117 645075.375 307.145782 663701.875 309.129639 425906.375 310.131378 824427.1875 322.138458 632549.1875 323.14386 1994256.0 324.148743 8235599.0 336.145874 1893212.375 337.12677 875440.0625 338.128448 3825355.25 351.143951 1021000.3125 352.04538 721299.6875 352.14389 14173443.0 352.219696 323554.03125 353.151428 4668221.5 368.174805 2378786.0 END IONS BEGIN IONS PEPMASS=355.178 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=glaucine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Glaucine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC INCHI=RUZIUYOSRDWYQF-HNNXBMFYSA-N INCHIAUX=N/A PUBMED=16754.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748107 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748107 SCANS=4210 61.010159 14000.739258 73.046227 418375.65625 82.193649 13927.753906 91.056747 135946.453125 178.325409 26219.052734 200.894943 16319.583008 266.999329 17563.693359 268.977478 47117.863281 279.100067 40776.136719 281.119354 13630.620117 285.00824 90127.046875 294.123779 41649.96875 295.09671 20685.435547 309.110107 40088.121094 310.120972 17640.091797 END IONS BEGIN IONS PEPMASS=356.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=glaucine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Glaucine M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC INCHI=RUZIUYOSRDWYQF-HNNXBMFYSA-N INCHIAUX=N/A PUBMED=16754.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748108 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748108 SCANS=4308 73.046181 62568.679688 91.056099 48479.261719 127.877754 17787.787109 178.297073 50923.128906 205.104614 16553.912109 220.088989 40323.242188 223.111526 33488.515625 235.074982 50060.597656 236.082184 47438.792969 237.08992 23751.466797 249.969788 19386.804688 251.106277 215004.96875 263.106873 38328.640625 267.101318 44495.457031 279.101349 703675.9375 282.124725 18954.130859 286.009674 20127.519531 293.117401 19799.224609 294.047516 28017.128906 294.124725 1211724.375 295.096222 644544.9375 310.11972 342315.0625 325.14212 52483.125 END IONS BEGIN IONS PEPMASS=733.346 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=glaucine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Glaucine 2M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC INCHI=RUZIUYOSRDWYQF-HNNXBMFYSA-N INCHIAUX=N/A PUBMED=16754.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748109 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748109 SCANS=3928 94.269127 12090.005859 103.511093 11674.180664 178.314835 67617.039062 189.44902 14069.188477 271.944305 12779.473633 378.01236 63584.53125 378.064514 92200.304688 378.179382 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USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748111 SCANS=3803 92.420448 11987.936523 178.258713 16828.341797 178.35321 13242.943359 227.786118 11789.868164 250.595016 11862.424805 272.883118 12380.69043 356.196747 394794.25 END IONS BEGIN IONS PEPMASS=353.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748112 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748112 SCANS=3622 63.706711 82932.984375 70.329376 75221.3125 178.320206 147995.875 231.877029 107775.054688 303.386871 81945.773438 308.386871 94913.117188 END IONS BEGIN IONS PEPMASS=354.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748113 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748113 SCANS=3818 91.053825 9269501.0 92.056885 5499417.5 107.048813 6671609.0 119.049034 11435046.0 120.051758 6080804.0 135.043839 16831860.0 136.047363 7135479.5 147.04335 6940505.0 149.059357 67082944.0 150.062775 62723508.0 165.054077 28464406.0 166.057098 20954956.0 176.042404 5812416.0 177.07608 14077528.0 178.084137 13642302.0 178.291855 11134623.0 178.330078 15604404.0 188.070633 140396624.0 189.075836 295312512.0 189.107376 4351028.5 190.081528 200328384.0 190.111679 6167638.0 196.084534 11461376.0 206.080856 25154092.0 207.08403 36736104.0 208.084595 7656216.0 218.065292 7417224.5 223.075821 5556590.5 226.091782 5818556.5 235.074387 5938871.0 236.079727 15249203.0 247.076828 6453195.5 248.078934 37723896.0 264.075317 6684414.5 266.089996 17863376.0 268.072266 10143180.0 276.073883 39898416.0 279.122864 7113034.5 294.084442 13381309.0 307.114746 7635144.5 321.098602 6820481.5 337.12796 9946846.0 355.138947 36460360.0 END IONS BEGIN IONS PEPMASS=336.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M-H2O+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748114 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748114 SCANS=6709 67.053741 46607.230469 69.069336 75108.632812 79.054192 14896.869141 81.069298 74074.273438 83.085258 56356.835938 93.069321 16248.410156 94.163208 11663.970703 95.084724 74575.648438 97.100792 33816.4375 107.084053 17232.210938 109.006706 14184.822266 109.100922 41234.960938 121.10231 16039.855469 149.131729 12606.017578 175.442169 13587.460938 178.313828 64535.765625 220.49707 13123.441406 END IONS BEGIN IONS PEPMASS=729.242 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine 2M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748115 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748115 SCANS=3753 88.893784 11843.828125 111.280403 13319.101562 156.635986 11926.301758 163.431534 14799.291016 178.296387 37325.539062 376.127502 407799.03125 377.131378 610602.3125 378.13385 418308.3125 731.278137 17192.585938 END IONS BEGIN IONS PEPMASS=376.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748116 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748116 SCANS=3510 178.296722 13732.916016 338.113495 14199.383789 END IONS BEGIN IONS PEPMASS=707.26 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine 2M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748117 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748117 SCANS=3597 81.652451 11477.507812 87.359772 12036.677734 149.061417 17512.123047 171.525513 15504.919922 178.309158 122689.695312 181.994141 13700.6875 189.082321 23494.1875 196.744827 14058.102539 354.14624 44773.222656 355.145599 48816.648438 END IONS BEGIN IONS PEPMASS=392.089 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=protopine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M+K PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748118 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748118 SCANS=3857 76.365044 13229.675781 144.671585 13185.679688 178.319489 22709.5625 END IONS BEGIN IONS PEPMASS=332.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=sanguinarine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Sanguinarine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 INCHI=INVGWHRKADIJHF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5154.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748119 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748119 SCANS=4451 92.675148 83459.507812 170.085236 70090.960938 178.322098 246231.453125 218.093811 106811.242188 244.073792 245747.390625 246.090225 644288.25 248.106461 85614.4375 272.064789 91586.351562 274.085236 1685116.25 275.094116 97749.8125 276.100403 339537.1875 289.076416 82905.304688 302.080261 593058.3125 303.086487 118640.046875 304.095764 1665670.875 317.067352 993344.25 330.076141 306553.8125 332.000336 94779.570312 332.090942 3048469.0 332.183136 76741.664062 END IONS BEGIN IONS PEPMASS=665.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=sanguinarine_50ugml_pos.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Sanguinarine 2M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 INCHI=INVGWHRKADIJHF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5154.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748120 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748120 SCANS=3994 125.309738 12846.203125 178.137329 11979.393555 178.315872 69450.695312 261.759247 14828.675781 302.07785 15542.806641 318.07608 81223.71875 332.091339 870722.875 432.355194 15957.683594 END IONS BEGIN IONS PEPMASS=370.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Allocryptopine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Allocryptopine M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3 INCHI=HYBRYAPKQCZIAE-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=98570.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748121 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748121 SCANS=-1 106.063454 3.229225 109.028343 3.069424 110.060997 1.541964 111.044304 5.162775 115.055855 1.051043 117.07164 2.12042 118.062904 2.129378 120.079391 3.328603 122.033134 1.082444 123.07811 1.087067 126.091751 2.200591 130.063248 1.117489 131.070694 10.993855 132.081375 3.378376 132.904465 23.101025 134.037323 4.537732 137.061005 3.441472 139.074677 7.857762 142.065018 1.16791 143.046707 4.687763 143.072983 11.954901 144.078812 9.115208 145.088303 3.540817 146.059525 2.368432 147.082138 1.247774 148.076706 34.51894 149.057877 5.921708 151.039444 2.408469 152.045258 13.411481 152.051132 4.470591 159.067261 21.997528 160.075867 19.525715 161.057526 1.243531 162.091461 14.970215 163.071472 5.005125 164.069016 5.020411 164.105942 3.95402 167.07103 15.831725 169.086029 4.778057 172.077026 14.910245 174.060562 4.783184 174.073196 2.844154 174.091568 721.615356 174.125076 5.171978 175.075424 6.482602 176.107635 17.034218 178.084793 11.507004 178.094955 2.615302 181.090256 1.318604 182.09967 6.611356 185.124268 1.333207 186.088181 8.955709 187.072891 5.360836 187.095291 6.701393 188.106491 41.392212 190.08522 10.807655 192.101959 103.215942 193.084641 1.36157 194.416794 1.36626 194.426056 2.732582 195.031677 12.315769 195.065216 1702.320068 195.09256 2.737258 195.098343 6.158927 195.517197 4.110359 196.06601 4.116119 198.090378 4.344185 199.05426 1.382457 199.087448 4.147717 199.102264 4.147876 200.10878 48.097931 201.101807 17.230314 202.122604 4.179214 204.101471 21.278105 207.10141 3.948363 210.090683 7.101361 210.110733 6.746579 212.096252 7.563242 212.107391 8.134267 213.098846 1.430397 214.108765 12.617328 215.117935 46.707455 216.10318 4.321334 222.112411 20.590607 224.107361 10.928166 224.128006 122.050102 226.120758 4.420362 227.117905 9.007908 228.122971 6.363856 229.119202 4.449569 229.132431 24.399237 236.104324 1.505623 236.111145 4.516942 236.128006 295.344421 237.111221 6.03533 238.122467 15.498517 238.145157 6.880152 242.116959 5.260159 242.13707 12.88404 248.108978 6.173724 250.106323 1.549631 252.137039 6.7682 253.130829 21.591801 254.125031 4.686093 254.138214 7.419844 255.146835 6.260674 262.121948 6.345665 266.139526 1.678457 267.147125 15.214659 268.168304 6.418443 269.176147 4.822869 274.139832 3.244756 275.136078 9.751867 276.138092 27.436422 284.125671 6.606648 287.128021 3.320731 287.139404 6.973675 288.105957 8.315954 288.136078 19.12779 289.148895 3.332397 290.114014 11.098761 302.114136 3.406289 304.134216 27.084951 305.165894 16.175806 306.173492 1.714548 308.127869 8.256042 308.163025 10.320661 310.211639 6.903272 316.130981 20.296602 320.13028 3.506383 322.125519 7.034599 322.14444 37.987972 333.160583 43.818504 334.143433 10.388699 334.151245 3.582349 335.134094 3.58761 336.109711 5.389243 336.16098 155.850449 337.190552 11.155667 340.150238 7.951591 347.168121 2.0083 347.181305 5.933722 348.161469 80.263802 353.124329 4.050909 354.167999 18.163866 365.159515 10.298381 365.185303 451.367371 366.169739 34.406631 366.188385 6.187742 368.150391 57.62476 368.185242 80.847755 369.191833 8.284087 379.196075 16.791191 380.186981 85.211708 381.186371 6.600151 382.191681 14.750088 382.254852 4.118897 390.143127 2.128975 395.19342 6.428132 396.197571 12.384985 397.12616 12.887742 397.158936 17.477139 397.180603 39.251316 397.211975 3414.037598 397.251526 12.010865 397.514832 6.446984 397.643799 6.44803 398.194641 11.731774 398.214233 31.578852 399.75293 6.465107 402.152222 11.003968 404.171783 22.457134 413.202393 31.96837 413.211731 19.818768 416.176483 12.893343 422.180145 11.073303 434.182709 69.929749 436.167023 4.502095 436.196075 216.721664 436.226593 6.75361 448.126495 2.2817 448.137909 6.845194 448.196503 1279.82312 448.256134 6.846097 449.203705 9.137772 450.214172 9.148059 468.342377 11.663003 495.336578 4.797763 496.338867 7.858827 545.227295 2.516793 548.230835 15.14231 559.222412 2.548889 559.242126 5.097868 560.218079 5.102314 562.220215 2.555712 576.702087 10.353672 577.18811 2.589509 577.20813 2.589551 577.255249 466.726776 578.240906 20.734846 580.252502 20.652981 591.255737 7.86262 591.267639 22.158503 591.281006 21.920517 591.299011 2.620971 592.247742 38.630619 592.266113 18.361843 594.23938 5.254959 607.240356 22.938698 607.257812 11.348819 607.288025 44.91341 608.227234 5.316448 608.271545 46.157661 608.285095 7.612558 608.352905 18.609398 608.46051 7.976201 608.499146 15.95283 608.633301 5.318223 608.762634 18.615757 608.956421 7.01226 609.066895 2.660059 609.153137 5.320493 609.168335 5.320557 609.184143 15.236351 609.221375 62.760967 609.280518 36066.777344 609.546204 21.288733 609.645386 21.290676 609.733704 13.307557 609.757935 10.646267 609.791809 10.646563 609.877686 7.985485 609.891602 14.51928 609.921265 7.98577 610.00354 7.986309 610.089417 45.259159 610.156494 10.649732 610.191101 10.650048 610.283447 394.806091 610.356201 2.662874 610.528809 15.979413 610.728577 10.654737 610.762451 5.327517 610.82782 10.655603 610.89447 7.992138 611.167603 10.658582 611.194763 2.664701 611.277588 2.664875 611.287781 11.507541 611.303833 7.994816 611.358337 5.330115 611.446777 2.66525 611.635742 7.996986 612.462402 8.002388 612.594543 5.335501 END IONS BEGIN IONS PEPMASS=348.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Chelerythrine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Chelerythrine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 INCHI=LLEJIEBFSOEYIV-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=2703.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748125 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748125 SCANS=-1 107.083481 20.279501 109.101501 6.754992 111.115196 3.408523 121.100517 25.447817 123.113747 3.642202 125.095184 14.082793 128.107208 3.659875 135.110901 11.275764 135.116608 15.034763 142.123383 11.915123 153.127472 37.103756 155.142609 12.448909 226.217545 30.06484 233.226456 15.263518 303.303864 23.63493 303.311432 11.945654 320.330811 6.138086 321.311676 109.776505 338.306458 44.155701 338.339478 282.249542 END IONS BEGIN IONS PEPMASS=354.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Chelidonine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Chelidonine M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6 INCHI=GHKISGDRQRSCII-ZOCIIQOWSA-N INCHIAUX=N/A PUBMED=197810.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748126 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748126 SCANS=-1 142.083221 14.366309 160.093536 15.497633 176.128967 3.251036 194.136993 10.239572 205.107834 21.611151 230.1409 3.790557 248.149628 71.929924 266.10733 29.091257 266.159821 973.619995 266.252014 12.471164 END IONS BEGIN IONS PEPMASS=338.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Columbamine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Columbamine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC INCHI=YYFOFDHQVIODOQ-UHFFFAOYSA-O INCHIAUX=N/A PUBMED=72310.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748130 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748130 SCANS=-1 100.076561 10.537517 100.548004 1.572079 101.059685 2.905884 106.084717 2.018477 107.084839 1.470277 109.099602 4.554504 112.075165 1.244813 113.060097 0.625134 114.091408 120.258064 116.073219 8.023256 117.054466 99.229088 119.08506 0.80197 121.06498 4.420392 123.04274 1.793409 123.079086 6.902939 129.055298 6.233662 132.100174 66.164757 132.90419 74.612175 133.083679 32.046665 135.114777 2.277975 137.055115 3.44141 139.071686 12.422133 140.068909 3.884916 142.0858 55.83049 143.07048 2.34408 143.082687 0.820463 147.085541 2.376745 149.133057 2.39323 150.110031 2.581139 157.132431 4.483244 158.076324 4.927889 158.117538 9.918652 160.097519 28.268021 161.081329 38.428059 165.086533 3.776979 173.119247 2.578518 174.126984 9.568189 175.129074 2.334096 176.129379 81.666199 177.084641 8.019312 177.11113 15.844056 181.119202 2.637423 185.084076 4.065861 186.110703 16.308489 189.122726 3.570966 194.139252 4.164125 195.126846 0.958129 197.114639 5.502841 201.089645 5.558049 204.12236 31.358831 205.084686 2.806494 205.103409 3.718776 205.116959 2.806715 209.114059 4.250895 218.131134 18.524111 219.119843 3.55365 219.137405 5.874622 220.140121 2.907683 220.153961 108.896408 222.123672 2.044529 230.139038 12.8582 238.16539 13.080445 242.069214 2.286802 248.149307 25.85467 251.132706 3.105626 252.131058 1.478103 257.082367 6.441494 261.622406 9.747189 264.180237 61.63517 271.109894 6.453572 271.151825 6.454072 274.142639 4.867176 274.166443 17.279245 280.096252 1.065944 282.189758 5.514213 292.178864 24.788651 296.207428 5.059257 300.02005 14.76593 304.16626 17.345669 304.667908 3.420667 308.20462 47.994362 311.209473 5.963649 315.185211 19.831367 316.182648 10.889733 317.171295 6.980306 318.177765 12.933949 318.196075 7.078963 320.970306 1.228847 324.094757 3.52804 330.202942 1.068339 332.29306 5.358576 336.175934 3.593195 336.197601 6.108632 336.203522 2.874679 336.225464 1.437384 346.241943 10.028131 350.30481 6.877363 352.127716 14.158302 352.231445 17.010754 353.152649 8.102171 353.69931 4.791348 353.707214 1.197856 367.118073 2.440696 367.693573 4.133645 369.155151 11.295899 369.202942 10.355302 370.177948 4.147586 370.221069 11.783591 370.248962 120.008392 371.215546 8.30679 371.744354 4.156353 375.212585 6.263544 375.714081 31.24366 375.724274 1.329541 376.218262 18.815916 381.207031 1.530517 382.248077 21.073315 386.14502 4.236092 386.199921 6.35459 386.236511 6.354891 387.811432 6.367834 389.060913 6.378084 389.230042 8.50596 389.307739 14.886899 389.71048 7.54402 396.033264 11.114927 399.216248 10.767995 400.937073 4.316466 407.140656 2.273724 407.16626 15.916514 423.201294 1.108674 424.194153 6.65984 424.20929 4.439972 424.225555 8.47647 424.255402 343.106934 424.296631 6.256964 424.409393 2.422376 425.228058 6.667951 425.253021 17.175503 433.209137 11.217072 433.232483 8.769958 433.734436 6.734315 434.274384 8.167885 437.225952 11.268929 440.230896 1.74754 440.767456 6.582983 440.803101 34.047493 440.819733 42.689251 441.204712 6.79206 441.725586 1.235649 441.738617 5.354558 441.781342 3.501225 442.04071 6.798492 442.215698 8.036154 442.233124 301.567474 442.265686 31114.611328 442.963684 6.702474 443.072937 28.669603 443.136627 21.555248 443.160004 25.784447 443.238922 4.02273 443.266205 62.612476 445.536469 4.550214 446.480103 4.55503 447.825134 11.301045 460.197205 4.624472 468.226837 1.484205 500.302063 2.630055 607.34021 10.625178 749.456787 2.950758 749.492249 8.852481 END IONS BEGIN IONS PEPMASS=370.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Corydaline.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corydaline M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC INCHI=VRSRXLJTYQVOHC-YEJXKQKISA-N INCHIAUX=N/A PUBMED=101301.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748131 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748131 SCANS=-1 100.074539 12.939082 107.084213 13.384568 109.102699 11.565464 111.077438 2.99488 111.115013 10.845362 114.09021 61.855667 115.049347 6.936714 116.069656 30.509052 117.054222 122.55172 118.064827 23.050701 121.102043 10.675265 123.114372 17.939283 125.09523 5.424916 129.072678 1.447199 131.048706 10.431986 131.067245 1.738789 132.081253 11.148682 132.100449 44.259979 132.905106 27.507017 133.02739 9.210775 133.079941 3.108545 133.087097 7.460701 135.043915 251.82106 142.087097 47.187397 143.047409 21.856916 146.058258 8.052667 149.024048 6.937837 149.058136 53.295925 150.113846 4.141881 156.081772 8.263204 158.094971 13.05968 159.044785 28.854567 160.096985 34.281178 161.044464 8.455699 161.059769 61.990669 161.067886 66.904785 161.081848 14.239559 163.02597 26.085556 163.038452 177.227173 165.055511 14.665928 172.115799 21.853804 173.057419 26.48958 174.128067 10.796657 175.136688 9.85531 176.068924 64.164467 176.128601 92.978958 177.109711 2.477665 179.086029 18.620258 179.177155 5.377659 184.115814 9.04112 186.105118 9.223516 186.11348 28.673628 187.038437 13.668893 188.070648 202.910583 189.072449 133.455688 191.083679 8.939711 199.073471 2.419429 204.121185 41.298344 205.066513 6.103858 205.10614 38.380795 206.083496 37.839123 206.139969 9.566603 207.078171 23.547897 209.056061 24.085077 217.064819 171.289093 219.081741 19.144587 219.120605 19.436333 220.153198 109.477219 222.624649 6.140507 225.090195 9.261615 230.136917 24.972937 235.073822 40.93885 237.091003 100.937393 238.164001 15.726772 245.054764 80.990463 247.074554 1035.102417 248.140991 6.482844 248.146729 31.334171 249.091797 13.377151 250.058594 4.183622 251.067627 10.557765 263.07074 37.666187 264.179016 28.826683 265.086945 123.003189 274.169037 9.89707 275.071228 3562.383301 277.077698 14.679482 278.058777 5.800483 282.192505 82.219627 291.157043 3.26036 292.176147 32.32563 293.060699 17.6131 293.079742 93.856018 293.158203 49.82835 295.095184 278.913483 298.184845 11.844276 300.025177 18.669756 303.070984 11.940925 305.044464 11.979738 305.081268 1030.319092 307.101227 4.636304 313.211273 4.768909 318.192169 46.406105 323.091278 1158.927246 326.191803 10.441333 331.216583 73.115181 336.118195 336.023743 336.147583 11.13845 336.157959 32.966835 336.17807 37.549019 336.201202 400.925629 336.327942 18.868549 337.311035 23.035263 337.712158 12.604892 345.229858 33.408451 346.219574 7.110638 346.725281 11.859715 347.228333 25.562502 352.636536 19.320602 353.033173 25.775288 353.051575 32.219994 353.739044 63.212185 354.13327 48.311764 354.149658 98.285271 354.171417 558.563904 354.181824 149.554901 354.209076 27681.443359 355.125916 45.240543 363.238495 35.669388 371.24411 12.460671 END IONS BEGIN IONS PEPMASS=368.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Corynoline.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Corynoline M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O INCHI=IQUGPRHKZNCHGC-TYPHKJRUSA-N INCHIAUX=N/A PUBMED=177014.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748132 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748132 SCANS=-1 100.074806 75.722961 100.081863 9.704667 101.061081 13.002704 107.084839 133.794601 109.101418 199.989471 111.080742 63.100174 111.115532 173.732437 111.125313 10.226086 112.109367 1.60813 113.09417 26.728466 114.081612 4.500321 114.090706 145.743286 114.125839 6.908817 119.084007 2.940545 121.100441 175.817551 123.10836 10.763331 123.116447 58.711082 125.095818 74.36039 125.132332 43.18642 128.106567 123.715317 135.11673 230.076996 137.121094 15.145856 137.132141 28.801174 137.142899 15.147059 139.112595 47.731018 139.148911 39.18367 141.090775 15.363529 142.122574 68.57032 142.161163 16.297901 149.13176 162.021057 151.109787 4.456725 151.147217 39.995029 151.155716 4.758594 153.126205 83.907356 153.163422 29.589293 156.138062 60.485195 156.146835 8.326132 156.176315 2.020505 158.095383 16.694323 163.147018 122.717155 165.15329 12.844332 165.16597 24.115492 167.144073 40.474686 167.181976 26.352676 169.157883 12.616768 170.154144 63.269527 173.119644 10.700877 177.163696 47.800175 180.908966 13.443054 181.158646 18.134247 181.194641 3.36342 183.169006 9.017843 184.168213 59.97245 185.189636 13.60117 191.173874 9.00957 191.183395 43.355278 193.194107 25.809158 195.175415 27.515451 198.182083 120.838295 199.207153 18.808716 204.106461 6.299548 205.193558 30.598925 207.210526 9.591413 209.186829 37.485332 211.203934 3.56007 212.204224 98.704277 212.239563 3.426043 219.208496 64.051399 221.225372 25.28635 223.202118 10.174246 223.244095 14.494156 225.218124 16.322714 226.216476 78.846367 233.225708 41.22646 237.210007 10.262263 237.222336 32.070354 237.255295 20.526485 240.230789 164.935074 240.270584 15.492383 247.240158 31.045696 251.235306 27.956316 254.244675 121.086761 254.2798 12.656359 261.256897 14.33345 268.261414 71.8993 278.136902 17.158777 279.206665 28.652906 279.26474 5.403658 279.271362 8.924366 282.275146 92.850594 282.975342 6.75812 293.173645 56.540493 293.282135 17.619755 296.288361 16.107513 296.296875 44.78117 296.329254 44.952381 300.018402 23.761274 300.028809 4.243163 301.287567 11.90574 303.285065 17.917713 303.302551 802.310669 315.17392 2.261446 320.056458 30.677439 320.299194 40.159008 320.336121 12.364023 321.027496 43.013809 321.314117 1358.076904 338.097565 31.530165 338.131927 44.054504 338.302582 62.448837 338.341858 7792.199707 339.049896 42.490147 339.138428 33.653862 376.203217 40.10146 END IONS BEGIN IONS PEPMASS=366.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Dehydrocorydaline.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Dehydrocorydaline M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC INCHI=RFKQJTRWODZPHF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=34781.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748137 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748137 SCANS=-1 116.070465 2.111334 117.053978 6.360782 142.085373 6.131975 157.092575 9.82503 160.098938 2.479651 161.080124 7.461709 176.126099 5.201612 220.154037 15.26577 230.141022 15.608185 282.18692 20.739824 336.199341 44.107952 354.125214 19.361244 354.165314 31.80945 354.180206 3.872551 354.212982 1469.979126 END IONS BEGIN IONS PEPMASS=733.346 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Glaucine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Glaucine 2M+Na PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC INCHI=RUZIUYOSRDWYQF-HNNXBMFYSA-N INCHIAUX=N/A PUBMED=16754.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748138 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748138 SCANS=-1 102.053268 0.989873 106.041176 3.531594 106.065712 6.256681 108.05854 1.01858 108.078407 2.037348 109.064453 3.069927 111.044495 8.570229 115.054886 8.408206 117.070595 2.120409 120.077667 7.516181 122.074638 1.082626 123.078667 6.522415 124.052246 5.456789 126.088707 3.300849 129.069595 11.354707 130.064865 8.82821 131.071945 14.976037 131.086487 4.487504 132.079651 3.941412 132.904297 16.266575 135.045471 7.97092 136.073624 3.429056 137.056992 2.29428 138.088486 3.454346 139.074432 21.146603 141.05484 4.655001 142.063538 3.503716 143.074295 11.075834 144.080307 14.702037 145.062943 4.720674 147.079529 9.150332 148.076431 38.871086 150.091965 4.801805 151.04306 4.816995 152.046448 23.077423 152.071426 3.625024 154.063431 6.506819 155.066406 2.440364 158.062256 5.420418 159.068054 27.991796 160.075928 44.816368 160.085938 1.239776 161.081863 7.026509 162.092102 22.704788 163.072098 1.251283 163.100525 1.251394 164.068512 3.388785 167.070923 42.42873 169.08577 6.370744 172.077515 14.139002 173.082031 9.023854 174.059128 2.585498 174.067535 1.29278 174.091476 1104.756592 174.109558 2.585882 175.076553 7.843965 175.09552 1.296592 176.106903 28.217167 178.088287 16.410685 179.071793 4.261517 181.084229 6.988469 186.089447 13.03261 186.09639 2.673408 187.074142 4.020632 187.098633 1.340297 188.06691 5.375043 188.107193 68.270172 189.103027 2.694915 190.085327 17.832565 192.08255 6.043226 192.10144 141.581711 192.115036 4.074438 193.086655 6.807869 195.020309 6.499776 195.032928 5.884205 195.043274 2.736911 195.065536 2623.345459 195.089264 2.737237 196.072479 4.116189 198.090622 7.998814 199.09523 12.581701 200.105957 50.315514 200.188095 1.386388 201.103943 19.731602 202.11911 2.786118 204.083893 2.799627 204.10257 54.874935 207.098328 13.537092 210.109589 14.345394 212.091995 9.989115 212.106766 16.625259 213.074509 4.290944 214.110779 11.82871 215.116959 70.492416 219.082108 1.450338 222.113022 26.139984 224.105148 14.448636 224.12793 171.265747 224.148087 1.467011 226.11937 6.925232 227.119263 18.680208 228.107269 1.47991 228.128433 12.801748 229.135056 12.310875 236.067902 4.516537 236.101776 3.01124 236.128342 409.551788 237.116974 3.093149 238.119324 10.281909 238.144028 1.512118 242.117676 1.524681 242.139343 10.673205 248.108932 6.173721 249.112411 4.639645 249.118576 1.623901 250.11171 3.099294 250.125137 4.959007 252.132462 12.525009 253.119263 9.353619 253.136856 6.235976 254.136078 12.808926 262.121246 7.932089 265.139709 12.205663 267.148682 14.414119 274.122467 6.975996 275.131256 5.851108 276.140564 3.419402 277.142883 6.524957 278.156799 6.536882 279.150299 8.513096 281.164551 13.22635 282.120728 11.520681 283.122284 3.297485 286.144348 1.740396 287.140839 13.283188 288.13858 23.618576 289.140839 5.165142 289.152161 3.332415 290.116608 12.100146 290.137634 3.338089 291.149628 5.684641 296.127655 1.686185 296.151276 1.686252 304.129761 19.224234 305.167023 7.873937 306.147919 13.372915 306.162964 15.430756 308.12381 10.32005 308.164215 17.029222 309.131805 4.134748 316.124939 1.829294 316.136353 23.955557 318.109344 1.747648 320.132843 1.753198 320.165466 11.48402 321.160156 3.512017 322.142487 43.791443 322.159241 5.276213 333.140472 12.519144 333.159515 62.955589 334.137115 8.955664 334.150391 5.55263 336.159607 196.722153 337.126282 3.598256 337.186737 21.321581 338.173218 1.892016 340.151978 7.951608 340.166443 7.951777 347.173248 13.419232 348.160126 141.329971 352.154938 16.181278 353.132507 10.127386 354.110962 6.084844 354.171539 36.143337 365.114655 2.059554 365.135437 14.698092 365.146484 6.17893 365.186584 680.748474 366.170715 26.25032 366.188293 2.06258 366.199371 1.968856 368.150421 88.458031 368.185211 174.010468 379.195099 4.197774 379.205658 16.982162 380.184753 71.742027 381.183502 14.730636 382.181396 3.064929 382.194244 7.470905 383.201782 4.219901 383.253571 4.220186 383.2677 2.014217 384.146088 8.450194 386.197113 17.137974 395.192505 2.045314 395.904633 6.433911 396.199402 2.047909 396.205566 8.581811 396.846466 8.58876 397.111969 8.591633 397.122986 3.124273 397.140015 12.692575 397.151703 3.124372 397.163116 24.311901 397.179626 53.995033 397.212952 4963.945801 397.277405 10.741773 398.191925 8.99434 398.199493 11.340819 398.215332 34.707867 402.155914 11.593501 404.160828 11.228373 404.172729 19.009768 413.17688 4.38184 413.204681 80.070869 414.217224 4.387353 416.177612 22.488235 422.18335 24.461945 434.18219 123.116875 436.146515 13.505993 436.197876 383.817383 437.199097 2.253711 446.681763 9.112082 448.116852 3.318803 448.134583 9.126867 448.14679 18.980017 448.196594 1728.93811 448.240082 15.247802 448.256012 6.846093 448.323425 9.128811 450.213409 4.574016 486.210266 19.013527 496.334564 12.006481 545.223694 22.651169 548.21936 7.571064 548.230774 10.09489 548.680603 2.52475 549.259033 2.411258 559.245483 27.806578 560.213684 20.409035 560.22876 22.496737 560.248047 5.102449 577.18811 10.358039 577.216858 25.660194 577.253784 659.302673 577.306763 12.948855 580.247498 12.8638 580.264771 4.012619 581.2547 10.394455 591.202332 10.483023 591.270813 82.201309 592.25531 91.211884 593.248291 13.126472 593.273315 7.876026 594.672729 2.628437 603.822388 5.29716 607.226501 13.5216 607.244263 17.38521 607.271179 37.427464 607.309937 10.866338 607.361023 2.656329 607.751038 10.628729 608.015198 2.657761 608.254822 7.97485 608.279968 30.208456 608.384094 5.317132 608.425232 26.586451 608.486694 2.65879 608.526123 29.85216 608.76239 2.659392 608.787781 13.297252 609.04248 2.660005 609.181946 5.320617 609.208313 32.045284 609.280884 50266.359375 609.351257 18.62484 609.543579 15.966509 609.561707 5.322275 609.699585 5.322877 609.738586 20.808184 609.761292 13.307839 609.98877 2.66207 610.117737 7.987049 610.142517 2.662408 610.207397 7.140468 610.238647 13.313067 610.288818 336.9552 610.385742 2.662936 610.405884 14.76747 610.457153 5.326183 610.521301 7.989694 610.53949 10.653084 611.268433 5.329721 611.2854 10.65959 611.309631 5.3299 611.46228 5.330566 611.532532 13.327141 611.668213 5.331464 611.773682 7.997885 611.852417 5.332266 611.868164 2.666167 611.90094 5.332478 612.052429 7.999706 612.326355 8.001496 614.221497 8.013869 END IONS BEGIN IONS PEPMASS=354.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Protopine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Protopine M+H PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 INCHI=GPTFURBXHJWNHR-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=4970.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748141 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748141 SCANS=-1 103.054207 11.488988 105.067329 70.959785 115.052528 15.187376 121.0662 76.062965 128.063553 110.885117 131.046143 58.88932 133.103195 56.523552 146.073944 117.537857 161.095963 102.230461 END IONS BEGIN IONS PEPMASS=332.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=ESI-Qtof FILENAME=20250403-FIMS-Positive-CE35CES15-Sanguinarine.mzML SEQ=*..* IONMODE=Positive ORGANISM=LEAFBOT NAME=Sanguinarine M PI=Kellogg DATACOLLECTOR=Ashley Shay SMILES=C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6 INCHI=INVGWHRKADIJHF-UHFFFAOYSA-N INCHIAUX=N/A PUBMED=5154.0 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00013748146 USI=mzspec:GNPS:LEAFBOT:accession:CCMSLIB00013748146 SCANS=-1 114.090683 16.746002 114.096748 1.046661 117.054619 19.930496 132.101257 11.262116 132.904205 8.754602 133.088196 6.556346 142.08522 15.651081 160.094833 7.438841 161.080475 10.57075 176.129517 18.660994 186.111603 5.347032 194.138 2.730558 204.122406 7.6297 220.154709 19.336674 248.148361 7.872124 264.181488 27.552513 274.159943 6.489766 282.190094 11.522274 292.176636 5.778408 308.206787 14.535956 318.191772 1.747876 352.234833 2.022902 370.242981 43.647564 375.715149 2.089239 424.232391 12.714738 424.254211 104.243752 440.809204 9.051976 440.827271 2.263044 441.668091 9.060805 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