BEGIN IONS PEPMASS=319.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160272-01!5-(3-Furan-2-yl-acryloyl)-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylic acid methyl ester" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC(=O)C1C(=O)C(C(=O)\C=C\C2=CC=CO2)C(=O)CC1(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078679 SCANS=2483 95.051018 196.0 95.472488 164.0 95.910118 96.0 96.897331 148.0 97.063919 288.0 97.802567 128.0 99.659431 120.0 99.882072 188.0 100.40387 48.0 100.551498 196.0 101.025749 232.0 101.141083 52.0 101.55983 60.0 102.853554 136.0 103.492348 176.0 103.707069 228.0 103.808434 184.0 105.036789 124.0 105.852203 160.0 106.192375 80.0 107.049576 484.0 107.430588 124.0 108.050323 180.0 109.02829 336.0 109.063866 172.0 109.091324 116.0 109.569946 272.0 109.638702 176.0 111.646263 76.0 112.446785 212.0 114.141449 136.0 114.175468 156.0 114.496811 140.0 114.558571 32.0 114.83139 104.0 115.207047 220.0 115.908775 96.0 115.960205 180.0 119.049461 148.0 119.349312 144.0 119.828125 180.0 120.408325 136.0 120.614227 164.0 120.685829 52.0 120.788612 136.0 120.978981 216.0 121.028694 17976.0 121.097214 84.0 121.218575 120.0 121.274681 84.0 121.329475 52.0 121.393059 88.0 121.531242 152.0 121.616821 68.0 122.010002 84.0 122.031273 664.0 122.104546 72.0 122.522751 64.0 122.643936 180.0 122.721092 72.0 122.747551 68.0 122.7696 144.0 122.837967 104.0 122.915184 120.0 122.932838 44.0 123.043495 184.0 123.478477 68.0 124.242622 44.0 125.063416 224.0 127.006348 172.0 132.434845 80.0 134.033691 144.0 135.003159 80.0 135.044617 320.0 136.610413 184.0 137.063553 584.0 138.393356 192.0 139.07785 188.0 140.110107 212.0 140.834259 144.0 141.057632 380.0 141.150925 60.0 143.03688 188.0 145.026535 168.0 145.175171 160.0 145.92189 108.0 146.564484 212.0 149.06395 196.0 151.039124 1144.0 152.038193 188.0 152.99675 132.0 154.099106 124.0 154.984833 156.0 157.018158 140.0 161.024658 136.0 161.673233 68.0 162.433289 140.0 163.039337 520.0 163.266312 144.0 164.040298 132.0 165.054047 804.0 166.542679 48.0 169.004486 176.0 169.047852 232.0 171.075439 168.0 171.656418 208.0 174.733887 148.0 175.0392 168.0 178.563995 188.0 182.325424 160.0 183.066254 584.0 186.153214 164.0 189.015259 176.0 191.761322 136.0 192.257721 168.0 192.81279 64.0 193.049973 2800.0 193.135513 104.0 193.208176 112.0 194.048538 592.0 195.050232 212.0 196.441605 164.0 198.130005 68.0 203.031509 120.0 204.03093 216.0 205.04689 184.0 206.017151 76.0 206.054291 132.0 206.28862 84.0 207.035339 172.0 207.754745 108.0 211.059296 1280.0 211.888657 52.0 212.068314 180.0 213.685684 64.0 219.007416 164.0 219.069275 156.0 219.405212 64.0 225.075638 172.0 225.107697 104.0 225.768082 76.0 226.082184 44.0 229.063446 92.0 230.717056 160.0 231.027512 508.0 231.082977 176.0 231.104156 156.0 232.026138 148.0 243.153503 128.0 244.692093 104.0 244.953674 72.0 245.077103 324.0 245.417999 52.0 252.774155 96.0 253.119171 176.0 259.110077 148.0 273.025787 176.0 287.091736 320.0 289.157043 128.0 301.102417 132.0 315.109863 96.0 316.72998 104.0 335.561462 96.0 345.062805 124.0 346.991608 120.0 387.510773 80.0 394.448517 20.0 396.205444 56.0 426.621185 52.0 488.290375 72.0 620.360229 100.0 781.637451 84.0 876.989502 184.0 944.296326 168.0 964.52417 56.0 987.966736 176.0 1017.611877 176.0 1019.30127 252.0 1075.61731 184.0 1095.650024 132.0 1135.84082 204.0 1149.072388 108.0 1151.569946 212.0 1152.677734 256.0 1161.810791 124.0 1167.985352 108.0 1176.134155 188.0 1183.49646 176.0 1183.934692 84.0 1189.240967 204.0 1199.123779 196.0 1202.44104 128.0 1210.141235 204.0 1212.052734 116.0 1215.325317 100.0 1219.853149 32.0 1225.232178 204.0 1238.692993 156.0 1240.157349 68.0 1273.913086 152.0 1276.997803 160.0 1289.602661 180.0 1291.08252 164.0 1291.611694 164.0 1294.273804 148.0 1294.474365 132.0 1297.125 128.0 1299.104126 260.0 1322.724365 220.0 1349.772583 208.0 1355.313354 80.0 1367.311646 100.0 1373.603638 220.0 1374.282227 132.0 1379.658569 56.0 1392.372925 140.0 1399.109253 172.0 1402.975464 240.0 1404.600952 148.0 1405.05603 136.0 1420.13562 224.0 1429.142212 280.0 1436.064819 156.0 1441.991333 164.0 1458.604736 176.0 1465.895508 152.0 1468.022217 168.0 1471.615845 120.0 1486.66394 164.0 1500.847656 200.0 END IONS BEGIN IONS PEPMASS=402.337 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160316-01!6,7-didehydro-26,28didemethyl-16,28-secosolanidan-3,16-diol" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C[C@@H](C1[C@@H](O)CC2C3C=CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]5CCCCN5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078680 SCANS=2572 100.415749 180.0 110.103806 200.0 111.079109 180.0 112.010262 120.0 112.659943 160.0 113.29879 164.0 132.414108 140.0 134.60791 140.0 135.989929 176.0 137.867233 164.0 141.21701 172.0 146.357224 112.0 148.427887 176.0 150.745132 136.0 152.015976 136.0 155.143311 192.0 156.878403 168.0 161.761673 148.0 175.144379 124.0 191.48291 92.0 196.600464 128.0 199.139603 172.0 201.861847 172.0 203.051178 220.0 207.227081 60.0 214.276489 164.0 219.20166 272.0 233.214493 56.0 237.332504 144.0 238.416031 76.0 242.830643 160.0 243.646973 184.0 247.940292 112.0 248.021774 224.0 251.481461 204.0 260.2323 204.0 270.836517 224.0 282.906433 168.0 283.067139 136.0 283.261383 6228.0 283.618622 64.0 283.656738 64.0 283.757324 60.0 283.924957 52.0 284.032288 100.0 284.11615 244.0 284.216797 56.0 284.266144 2188.0 284.324158 144.0 284.361084 116.0 284.385986 48.0 284.676636 44.0 284.858002 32.0 285.136871 68.0 285.265259 216.0 285.65799 156.0 286.034302 104.0 286.125732 140.0 286.260406 80.0 286.331116 88.0 287.74054 80.0 288.139038 64.0 288.280945 76.0 288.480347 104.0 289.359863 52.0 290.949799 44.0 291.84671 76.0 296.297852 204.0 296.869415 80.0 297.075195 120.0 311.056427 36.0 324.139709 128.0 341.092407 164.0 359.23877 180.0 402.365112 120.0 403.355774 120.0 405.332703 180.0 748.36908 92.0 757.291687 52.0 860.873413 36.0 1316.202393 20.0 1340.53064 36.0 END IONS BEGIN IONS PEPMASS=282.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160261-01!10b-Methyl-3,4,5,6,10b,11-hexahydro-2H-4b-aza-chrysene-1,12-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C[C@@]12CC(=O)C3=C(CCCC3=O)N1CCC4=CC=CC=C24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078681 SCANS=1658 95.050606 300.0 95.094307 184.0 95.18943 76.0 95.329285 152.0 95.397308 116.0 95.494522 148.0 95.650719 156.0 95.704681 132.0 95.729988 116.0 95.815689 108.0 95.850754 112.0 95.875977 140.0 96.151054 116.0 96.221321 152.0 96.236938 68.0 96.350204 152.0 96.391235 204.0 96.412727 204.0 96.567169 208.0 96.698242 128.0 96.766754 120.0 96.78949 144.0 96.819618 200.0 96.913643 100.0 96.956749 168.0 97.026611 136.0 97.225403 156.0 97.293488 180.0 97.423706 164.0 97.553398 100.0 97.645805 196.0 97.698914 180.0 97.801231 228.0 97.956772 216.0 97.980415 136.0 98.004051 172.0 98.16568 168.0 98.260345 144.0 98.410339 136.0 98.501175 160.0 98.53476 208.0 98.578224 100.0 98.620476 200.0 98.641464 100.0 98.682976 188.0 98.742294 152.0 98.766029 172.0 98.923409 196.0 98.983711 172.0 99.084717 132.0 99.12236 204.0 99.221458 136.0 99.259216 188.0 99.282921 160.0 99.648132 164.0 99.67794 124.0 99.737556 140.0 99.765381 160.0 99.934418 120.0 99.970238 160.0 100.034927 172.0 100.089661 116.0 100.115723 232.0 100.256981 116.0 100.558105 96.0 100.628731 216.0 100.76577 124.0 100.81572 208.0 101.121689 168.0 101.370003 160.0 101.432129 156.0 101.46019 124.0 101.498283 152.0 101.598557 108.0 101.901688 168.0 101.944748 216.0 102.046394 48.0 102.163033 148.0 102.225395 164.0 102.282791 208.0 102.462975 148.0 102.551636 92.0 102.696793 96.0 102.733101 96.0 102.756294 184.0 102.785553 144.0 102.892517 80.0 102.936737 208.0 102.961166 148.0 103.035896 132.0 103.055855 340.0 103.098534 140.0 103.123367 168.0 103.140976 336.0 103.169273 192.0 103.199593 152.0 103.250145 64.0 103.288574 144.0 103.331055 136.0 103.440323 104.0 103.661072 160.0 103.764435 136.0 103.784714 216.0 103.802956 168.0 103.997704 56.0 104.040329 36.0 104.369446 368.0 104.45079 216.0 104.477234 120.0 104.737778 144.0 104.855942 152.0 104.949707 164.0 104.968056 72.0 105.019043 92.0 105.069328 412.0 105.28434 156.0 105.492737 176.0 105.635872 48.0 105.72039 168.0 105.738167 216.0 105.807762 144.0 105.846664 152.0 106.012894 128.0 106.055611 236.0 106.072006 248.0 106.127357 32.0 106.48645 240.0 106.574776 128.0 106.617928 168.0 106.659035 128.0 106.846153 148.0 106.903763 112.0 107.121994 164.0 107.144653 148.0 107.328072 172.0 107.346626 204.0 107.532288 184.0 107.569435 168.0 107.610725 60.0 107.780083 172.0 107.930962 64.0 108.044708 136.0 108.152306 72.0 108.334518 136.0 108.373878 140.0 108.40081 148.0 108.525177 116.0 108.659981 152.0 108.720146 60.0 108.774109 180.0 108.92984 124.0 109.064026 308.0 109.098152 168.0 109.297798 120.0 109.320686 200.0 109.337334 92.0 109.605949 124.0 109.680969 124.0 109.710152 164.0 109.733086 116.0 110.037674 144.0 110.05883 176.0 110.129547 116.0 110.145798 228.0 110.226044 136.0 110.367767 80.0 110.432594 60.0 110.564392 168.0 110.622925 116.0 110.643929 184.0 110.68161 200.0 110.715118 80.0 110.833115 252.0 111.021065 92.0 111.04203 52.0 111.065102 128.0 111.082985 160.0 111.11335 188.0 111.375732 200.0 111.41774 136.0 111.461861 136.0 111.590065 144.0 111.653336 208.0 111.785675 140.0 112.1521 148.0 112.180199 84.0 112.377731 164.0 112.398827 40.0 112.525459 204.0 112.607811 116.0 112.658501 76.0 112.673286 124.0 112.715538 124.0 112.808525 136.0 112.826447 172.0 112.958656 108.0 113.077141 108.0 113.096184 148.0 113.136406 192.0 113.229561 164.0 113.252861 152.0 113.316406 164.0 113.587746 180.0 113.602592 148.0 113.628044 116.0 113.661133 188.0 113.681091 188.0 113.706551 56.0 113.838165 208.0 113.874268 172.0 113.910378 132.0 114.001724 116.0 114.102806 160.0 114.133514 168.0 114.2117 172.0 114.246223 216.0 114.388794 128.0 114.437759 80.0 114.512192 92.0 114.546364 96.0 114.577293 184.0 114.753067 140.0 115.054337 680.0 115.118073 164.0 115.141403 136.0 115.402084 64.0 115.455536 164.0 115.526115 104.0 115.594582 216.0 115.688744 100.0 115.778671 284.0 115.84935 128.0 115.905052 160.0 115.9972 144.0 116.059364 180.0 116.06987 156.0 116.110832 196.0 116.263138 72.0 116.295326 200.0 116.344696 60.0 116.568054 128.0 116.595993 196.0 116.671219 184.0 116.692719 168.0 116.735718 184.0 116.832497 152.0 116.85717 316.0 116.901344 140.0 116.929321 192.0 116.952995 88.0 116.993889 164.0 117.070435 456.0 117.105858 176.0 117.123085 140.0 117.25882 140.0 117.455009 144.0 117.573669 104.0 117.599564 160.0 117.653526 156.0 117.789566 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128.304291 112.0 128.45311 208.0 128.477921 188.0 128.671997 80.0 128.687805 132.0 128.726181 76.0 128.753281 72.0 128.864441 172.0 128.990509 80.0 129.026672 108.0 129.070999 624.0 129.198547 156.0 129.264145 132.0 129.399948 136.0 129.449768 156.0 129.481461 44.0 129.526764 76.0 129.574326 148.0 129.810043 40.0 129.834976 188.0 129.855392 148.0 129.871277 144.0 129.9189 292.0 130.009659 160.0 130.025543 152.0 130.065659 1172.0 130.166275 104.0 130.248032 184.0 130.277557 148.0 130.353302 188.0 130.500275 48.0 130.534378 84.0 130.557114 184.0 130.607147 184.0 130.632172 160.0 130.790131 256.0 130.887054 128.0 130.943985 160.0 130.959915 152.0 130.991806 212.0 131.047821 484.0 131.073151 312.0 131.340546 152.0 131.456894 228.0 131.618942 156.0 131.639496 108.0 131.71257 180.0 132.035736 252.0 132.054077 172.0 132.080322 348.0 132.145493 156.0 132.504044 72.0 132.597977 200.0 132.650696 132.0 132.72406 152.0 132.94426 160.0 133.001633 192.0 133.123306 188.0 133.155457 144.0 133.171524 116.0 133.212875 228.0 133.268005 156.0 133.36911 72.0 133.394394 172.0 133.410492 144.0 133.454163 148.0 133.509354 216.0 133.822266 60.0 133.902863 152.0 133.918991 148.0 133.960449 172.0 133.992691 188.0 134.057205 200.0 134.073273 156.0 134.149399 28.0 134.35463 152.0 134.375381 180.0 134.53923 200.0 134.560013 184.0 134.645172 172.0 134.682388 208.0 134.721664 120.0 134.816391 156.0 134.867233 132.0 134.908829 140.0 135.003632 104.0 135.09845 180.0 135.216446 172.0 135.295151 84.0 135.315979 156.0 135.385437 184.0 135.559174 156.0 135.658829 124.0 135.758514 128.0 135.802582 52.0 135.839691 228.0 135.94014 160.0 136.027634 184.0 136.073578 228.0 136.106567 116.0 136.129791 76.0 136.222687 120.0 136.396957 68.0 136.452744 52.0 136.473663 100.0 136.596924 32.0 136.643448 156.0 136.701599 120.0 136.752808 188.0 136.838928 136.0 136.859879 160.0 136.897141 176.0 137.059738 2260.0 137.23764 144.0 137.257736 136.0 137.283951 144.0 137.363251 56.0 137.381897 204.0 137.398239 128.0 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104.0 629.35614 56.0 637.9729 84.0 638.375122 92.0 641.058044 88.0 642.777527 92.0 647.281067 96.0 647.817871 44.0 651.708923 100.0 652.862732 104.0 653.294983 120.0 657.227905 112.0 658.550049 52.0 658.968872 88.0 675.408203 108.0 679.656067 64.0 682.559448 36.0 688.588501 100.0 689.523621 48.0 692.523987 20.0 694.602112 72.0 696.701782 88.0 705.375122 60.0 707.776855 64.0 711.493286 60.0 711.615417 32.0 713.511963 72.0 724.510437 112.0 739.722656 124.0 743.766113 80.0 748.424866 92.0 758.476379 92.0 764.34137 52.0 776.882324 60.0 781.515503 100.0 782.912598 68.0 797.648987 40.0 804.221924 96.0 816.709106 36.0 826.618225 188.0 850.105286 116.0 852.207153 128.0 853.276489 40.0 856.768127 36.0 858.569092 232.0 862.299438 60.0 875.48114 180.0 877.342957 40.0 886.734924 228.0 901.588745 40.0 946.461853 92.0 948.777649 88.0 951.378601 36.0 958.999451 36.0 959.246033 148.0 964.980835 148.0 982.131836 92.0 1004.208679 60.0 1010.152039 108.0 1017.464661 48.0 1017.813843 108.0 1021.862305 20.0 1024.886475 156.0 1033.707275 20.0 1041.043457 64.0 1041.653564 112.0 1042.733032 200.0 1043.86438 96.0 1051.775391 112.0 1060.351196 84.0 1065.80188 72.0 1067.660889 184.0 1068.799194 124.0 1071.585693 96.0 1071.729126 88.0 1079.888672 172.0 1087.383423 172.0 1096.234619 40.0 1098.291504 132.0 1101.373779 160.0 1113.081909 148.0 1115.433594 124.0 1129.703125 176.0 1140.706665 192.0 1141.842896 92.0 1153.290527 76.0 1154.216675 128.0 1167.513672 184.0 1174.514771 120.0 1176.534546 88.0 1176.698364 88.0 1194.515137 128.0 1200.803345 212.0 1204.205688 116.0 1219.523804 76.0 1219.586304 152.0 1220.232788 100.0 1223.272705 64.0 1223.467529 204.0 1227.522339 64.0 1238.269897 164.0 1240.841431 88.0 1247.222046 188.0 1270.325317 108.0 1272.163086 176.0 1279.100586 168.0 1283.210815 60.0 1283.766968 192.0 1291.858765 208.0 1306.326904 60.0 1309.306519 96.0 1313.313599 60.0 1313.428955 156.0 1315.254395 116.0 1316.561035 48.0 1326.849609 196.0 1329.504272 120.0 1330.643799 64.0 1342.022217 160.0 1350.507446 232.0 1352.643799 44.0 1355.521973 188.0 1355.609863 160.0 1357.031738 208.0 1360.626465 152.0 1360.964233 188.0 1372.095337 112.0 1383.36792 112.0 1383.775024 44.0 1385.515381 84.0 1391.099121 128.0 1394.136719 128.0 1396.612305 80.0 1400.415527 136.0 1414.092773 112.0 1415.747192 84.0 1420.693726 92.0 1424.747437 176.0 1426.099854 44.0 1427.310181 200.0 1427.73877 160.0 1430.650391 144.0 1432.525391 168.0 1433.565063 204.0 1435.811523 104.0 1438.70874 132.0 1442.077515 184.0 1451.107788 120.0 1451.418579 168.0 1453.830688 32.0 1454.627563 132.0 1455.052734 164.0 1455.120117 160.0 1456.0625 172.0 1458.03772 124.0 1458.37207 184.0 1461.687622 156.0 1463.803589 168.0 1467.590454 216.0 1468.612183 128.0 1470.626343 120.0 1472.153198 212.0 1472.214233 164.0 1473.214844 112.0 1479.49292 132.0 1480.243164 128.0 1480.855835 132.0 1484.902222 144.0 1487.441772 60.0 1487.817871 124.0 1487.948364 236.0 1489.7146 152.0 1492.012207 164.0 1492.488892 60.0 1494.026978 100.0 1497.005493 184.0 1497.113281 156.0 1499.539917 60.0 1499.601562 188.0 1502.184448 148.0 1503.449707 180.0 1503.573242 128.0 1503.735229 48.0 END IONS BEGIN IONS PEPMASS=304.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160261-01!10b-Methyl-3,4,5,6,10b,11-hexahydro-2H-4b-aza-chrysene-1,12-dione" M+Na PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C[C@@]12CC(=O)C3=C(CCCC3=O)N1CCC4=CC=CC=C24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078682 SCANS=1660 97.468887 268.0 99.278961 40.0 102.819855 124.0 103.126823 128.0 103.644859 156.0 109.133492 72.0 109.77478 140.0 117.953781 180.0 128.302032 144.0 128.579453 112.0 130.998642 164.0 131.511658 168.0 133.398987 144.0 134.941193 156.0 140.530197 160.0 148.729218 96.0 151.153992 152.0 151.594727 140.0 152.989746 200.0 157.532654 148.0 158.937103 104.0 160.000183 260.0 166.065613 124.0 167.448257 240.0 167.687851 124.0 173.198547 72.0 176.980072 180.0 177.441055 128.0 181.466705 20.0 182.02478 176.0 185.274658 92.0 185.971512 184.0 194.32196 176.0 199.687897 192.0 203.695694 176.0 207.662979 132.0 209.957901 148.0 212.314728 176.0 216.130569 108.0 219.381577 232.0 220.982162 196.0 222.879654 104.0 227.553757 140.0 235.371307 136.0 242.071426 172.0 245.891891 172.0 248.689774 184.0 249.119934 124.0 254.272736 160.0 254.856995 108.0 257.095428 160.0 263.892059 184.0 265.141479 184.0 266.147034 112.0 269.553986 200.0 274.078247 128.0 274.906281 32.0 277.095062 80.0 280.074646 152.0 282.902802 152.0 285.089539 104.0 285.46936 184.0 286.088409 192.0 286.175934 120.0 287.105896 104.0 287.956329 148.0 288.098206 3108.0 288.182648 52.0 288.429321 196.0 288.638916 228.0 289.10083 572.0 289.183533 80.0 289.427277 72.0 289.976013 52.0 290.103271 148.0 290.403198 112.0 290.728882 36.0 291.105652 164.0 291.771576 108.0 292.203461 120.0 293.596527 104.0 294.606781 164.0 296.087738 196.0 296.286407 52.0 299.484283 120.0 302.616241 220.0 304.129395 5500.0 304.440033 48.0 304.658844 76.0 305.075836 52.0 305.131775 1028.0 305.312256 104.0 305.343536 48.0 305.461792 44.0 305.719238 100.0 306.13678 152.0 306.220551 52.0 306.711792 104.0 307.070892 80.0 307.098785 84.0 307.259247 120.0 307.475555 112.0 307.67453 128.0 308.163422 60.0 308.194885 64.0 308.3591 88.0 309.944275 48.0 320.099365 116.0 323.143829 120.0 330.675049 64.0 423.894379 44.0 484.198029 20.0 496.701721 120.0 557.768982 68.0 END IONS BEGIN IONS PEPMASS=231.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00021127-04!NAPROXEN M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=C2C=C(C=CC2=C1)C(C)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078683 SCANS=2120 95.151199 136.0 95.376526 220.0 95.479568 168.0 96.003403 144.0 96.313698 112.0 96.589294 120.0 97.114197 128.0 98.489944 156.0 99.426376 160.0 101.170364 168.0 102.055077 68.0 102.077194 108.0 102.238113 220.0 102.324661 156.0 102.994125 208.0 103.055695 272.0 103.12748 76.0 103.943573 168.0 104.162819 100.0 104.335541 152.0 104.553169 180.0 105.708145 100.0 106.037834 108.0 107.194771 164.0 107.937843 136.0 108.109528 168.0 108.20681 132.0 108.745735 76.0 108.920135 156.0 109.656654 136.0 109.675407 60.0 110.042542 132.0 110.910652 208.0 111.076294 148.0 111.237854 204.0 111.344933 208.0 111.401642 128.0 111.63282 160.0 111.731674 164.0 111.893715 152.0 112.201286 212.0 112.426964 244.0 112.671883 136.0 112.735268 176.0 114.576904 140.0 115.007629 124.0 115.053932 2584.0 115.169891 120.0 115.411362 136.0 116.012932 196.0 116.058807 388.0 116.878418 172.0 116.951584 184.0 117.069984 168.0 117.369492 184.0 118.380714 132.0 118.6884 60.0 119.583366 56.0 121.41629 116.0 121.918991 156.0 122.779724 120.0 123.03125 136.0 123.418167 128.0 123.563835 188.0 123.678894 156.0 124.135254 136.0 127.052864 184.0 127.182663 172.0 128.063339 736.0 128.093277 204.0 128.388519 116.0 128.435883 72.0 128.869293 156.0 129.069046 380.0 130.038742 300.0 130.070007 188.0 130.217056 128.0 131.051865 160.0 133.011642 140.0 133.096588 180.0 133.163177 168.0 133.2229 156.0 133.72644 180.0 134.219406 76.0 134.482376 120.0 134.745605 168.0 135.397873 144.0 136.144577 92.0 137.179901 124.0 138.420441 44.0 139.052231 132.0 140.066681 244.0 140.351822 188.0 140.675034 180.0 140.715164 180.0 140.887558 132.0 141.043503 200.0 141.069885 2284.0 141.095505 72.0 141.500046 132.0 141.736877 52.0 142.041687 256.0 142.076447 2740.0 142.118607 212.0 142.496094 68.0 142.517471 236.0 142.564987 64.0 142.724243 156.0 143.016846 120.0 143.05101 440.0 143.080917 320.0 143.178741 44.0 143.839142 108.0 144.051575 580.0 144.132874 152.0 144.639847 208.0 145.05983 148.0 145.142929 252.0 145.988129 40.0 146.05307 180.0 148.104614 176.0 150.143646 172.0 150.538971 60.0 150.756378 80.0 151.054489 512.0 151.194092 108.0 152.061508 2312.0 152.110703 72.0 152.179443 48.0 152.496323 88.0 152.845505 180.0 152.98085 128.0 153.070053 4292.0 153.4711 104.0 153.725143 80.0 154.076904 3200.0 154.112793 164.0 154.347595 64.0 154.649399 68.0 154.827637 136.0 155.056717 376.0 155.084122 1236.0 155.335709 88.0 155.477127 48.0 156.058624 420.0 156.089523 256.0 157.06543 272.0 158.07254 1800.0 158.762512 256.0 158.830231 144.0 159.073868 192.0 159.525757 224.0 160.079239 188.0 160.144714 40.0 161.057724 196.0 162.003723 152.0 163.766464 156.0 164.15892 84.0 164.301743 148.0 165.067932 180.0 166.829239 136.0 166.998932 200.0 168.051468 132.0 168.088608 176.0 169.062958 1840.0 169.275024 28.0 169.32164 148.0 169.505554 68.0 169.985245 164.0 170.042328 128.0 170.07254 5964.0 170.125381 92.0 170.198074 60.0 170.275986 112.0 170.338318 92.0 170.87381 84.0 170.951859 184.0 171.075577 500.0 172.237122 52.0 172.720657 40.0 173.283463 176.0 173.383026 32.0 173.479996 76.0 176.594849 104.0 176.87265 88.0 178.078995 32.0 179.057999 420.0 180.204651 136.0 181.076111 484.0 182.047409 148.0 182.076889 208.0 183.077301 132.0 183.467972 96.0 183.837463 220.0 184.0867 256.0 184.910294 196.0 185.095398 4424.0 185.297501 52.0 185.435684 56.0 185.476349 84.0 185.672226 80.0 185.812592 156.0 186.056824 212.0 186.100006 260.0 186.456085 56.0 187.108871 32.0 187.550156 128.0 193.262085 72.0 196.777817 124.0 197.048721 132.0 219.156052 104.0 253.329498 40.0 281.230011 20.0 313.77356 48.0 326.075348 116.0 330.821899 48.0 341.443146 76.0 379.002777 80.0 473.154572 84.0 481.258331 88.0 499.178467 20.0 753.337708 68.0 763.746582 124.0 828.965393 80.0 844.468262 168.0 853.677246 160.0 879.749329 236.0 931.332275 212.0 933.422729 164.0 940.513672 176.0 952.526733 228.0 985.015381 168.0 987.796875 188.0 990.225281 96.0 1048.157715 224.0 1049.865967 172.0 1067.888794 80.0 1072.380981 32.0 1080.9552 48.0 1098.674438 84.0 1099.624512 52.0 1110.739746 192.0 1117.468872 200.0 1123.411133 220.0 1142.408325 152.0 1166.997559 204.0 1171.046265 160.0 1182.105225 96.0 1190.852417 224.0 1213.277466 76.0 1215.850708 172.0 1224.359497 144.0 1239.405518 124.0 1242.693726 232.0 1246.014282 156.0 1251.866089 220.0 1254.219116 112.0 1258.578613 184.0 1268.716553 52.0 1270.276611 196.0 1279.08728 196.0 1284.031738 128.0 1289.950562 164.0 1296.262695 136.0 1299.632568 164.0 1317.024414 180.0 1320.507935 232.0 1324.068481 176.0 1330.586792 40.0 1334.684448 244.0 1348.571167 160.0 1360.965454 52.0 1368.206909 176.0 1372.745361 140.0 1373.82959 132.0 1381.87439 176.0 1383.731934 164.0 1383.79126 200.0 1384.961182 164.0 1388.837402 128.0 1400.670044 72.0 1406.896362 48.0 1415.583862 136.0 1418.760498 128.0 1429.568115 204.0 1432.029785 172.0 1435.360596 188.0 1446.723145 136.0 1448.631348 160.0 1469.399536 160.0 1481.018311 160.0 1495.436768 192.0 1501.877686 112.0 1502.116821 76.0 1503.119751 68.0 1503.613525 216.0 END IONS BEGIN IONS PEPMASS=470.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160297-01!5-[2-(6-Hydroxy-4,7-dimethoxy-benzofuran-5-yl)-2-oxo-ethyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C2OC=CC2=C(OC)C(C(=O)CC3C4=C(OC)C5=C(OCO5)C=C4CC[N+]3(C)C)=C1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078684 SCANS=1857 95.013176 148.0 95.15873 176.0 95.248055 132.0 95.337418 216.0 95.359825 212.0 95.498772 128.0 95.522118 124.0 95.703094 220.0 95.975861 112.0 96.028511 88.0 96.06752 144.0 96.299789 204.0 96.379875 192.0 96.463913 280.0 96.532333 184.0 96.657516 220.0 96.741676 140.0 96.823906 196.0 97.300362 132.0 97.35141 140.0 97.367119 136.0 97.452049 84.0 97.502663 184.0 97.726822 188.0 97.831123 200.0 98.0261 140.0 98.304131 104.0 98.760475 140.0 98.885109 56.0 98.932617 208.0 98.960327 288.0 99.360657 156.0 99.416206 152.0 99.700172 104.0 99.73793 204.0 99.970612 140.0 100.034302 180.0 100.291245 140.0 100.335091 136.0 100.468704 108.0 100.498627 108.0 100.752052 140.0 101.008026 40.0 101.212753 172.0 101.246193 140.0 101.494659 68.0 101.548798 120.0 102.290184 148.0 102.340515 164.0 102.584274 156.0 102.73349 164.0 102.844467 144.0 103.080742 168.0 103.365837 116.0 103.708076 156.0 104.018394 152.0 104.111786 232.0 104.182877 188.0 104.534599 136.0 104.658752 108.0 104.813553 164.0 104.866531 140.0 105.005165 140.0 105.031677 156.0 105.045952 84.0 105.068443 360.0 105.084717 52.0 105.098991 224.0 105.162254 80.0 105.376122 184.0 105.466843 148.0 105.593323 160.0 105.62352 276.0 105.669006 244.0 106.051918 168.0 106.099686 196.0 106.199532 44.0 106.538208 200.0 106.618332 92.0 106.80748 204.0 106.825989 164.0 106.964607 196.0 107.015312 148.0 107.050362 176.0 107.4646 44.0 107.813553 164.0 107.856949 188.0 108.022362 168.0 108.047188 152.0 108.187904 172.0 108.361862 116.0 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1463.363525 168.0 1463.78418 140.0 1464.477051 176.0 1468.84436 60.0 1475.136108 136.0 1477.805054 184.0 1478.187622 44.0 1482.084839 188.0 1487.683228 208.0 1494.438232 140.0 1495.046143 188.0 1497.794556 144.0 END IONS BEGIN IONS PEPMASS=447.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A02_GA2_01_17875.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160147-01!2-[2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetyl]-1,2,3,4-tetrahydro-beta-carbolin-3-ylcarboxylic acid methyl ester" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC(=O)[C@H]1CC2=C(CN1C(=O)COC3=CC=C4C(C)=CC(=O)OC4=C3)NC5=CC=CC=C25 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078687 SCANS=2263 95.894516 168.0 96.660721 112.0 97.075264 244.0 97.518921 168.0 97.707687 164.0 97.841499 180.0 98.1035 160.0 98.352028 128.0 98.91732 120.0 99.073753 128.0 100.814659 56.0 100.886604 164.0 101.47316 180.0 101.699829 112.0 102.190132 44.0 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1173.09375 132.0 1211.278564 216.0 1220.765503 148.0 1222.817749 176.0 1234.66333 200.0 1259.832397 160.0 1269.188232 108.0 1271.181274 104.0 1282.552612 104.0 1324.708862 152.0 1341.43689 216.0 1374.497559 212.0 1382.899658 132.0 1394.922607 148.0 1414.861816 184.0 1416.734009 232.0 1420.496948 164.0 1442.657715 252.0 1443.633057 184.0 1444.268311 180.0 1462.743774 208.0 1463.406006 176.0 1465.927124 124.0 1470.907104 220.0 1475.734985 160.0 END IONS BEGIN IONS PEPMASS=440.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-B02_GB2_01_17886.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160277-01!3-Methoxy-dictamnine-4-(2,3,4-trimethoxy)-benzoic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC(=CC(OC)=C1OC)C(=O)OC2=C(OC)C3=C(C=C2)C(OC)=C4C=COC4=N3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078688 SCANS=2446 94.974922 64.0 94.989738 208.0 95.010292 332.0 95.02243 180.0 95.050194 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76.0 926.593201 200.0 926.65979 88.0 927.193054 76.0 927.974976 88.0 928.787598 80.0 932.163147 60.0 938.664185 56.0 947.735046 64.0 948.789185 28.0 952.231567 104.0 972.234436 48.0 981.883484 100.0 985.878906 20.0 995.620361 56.0 997.561829 56.0 1006.50177 36.0 1008.618164 52.0 1009.572876 124.0 1017.486816 76.0 1018.039185 52.0 1032.876465 44.0 1046.42981 40.0 1064.709961 108.0 1065.80127 60.0 1072.113159 20.0 1081.485229 56.0 1088.736328 72.0 1089.176392 56.0 1096.762939 68.0 1107.347534 64.0 1125.241821 40.0 1133.25415 72.0 1140.14563 88.0 1140.5354 176.0 1146.370361 88.0 1150.970825 172.0 1158.728638 80.0 1173.967773 64.0 1197.894653 68.0 1204.123047 104.0 1219.761108 96.0 1221.339478 108.0 1225.857788 156.0 1227.963135 84.0 1229.86792 172.0 1243.891724 20.0 1249.686035 64.0 1253.424805 20.0 1278.115723 144.0 1281.469238 136.0 1284.163818 64.0 1294.490479 68.0 1296.023315 100.0 1300.067627 184.0 1307.807861 76.0 1309.751953 76.0 1315.679443 152.0 1319.544556 52.0 1321.121094 84.0 1322.372925 92.0 1322.718262 28.0 1336.036255 188.0 1341.075195 172.0 1353.574829 44.0 1353.728638 124.0 1355.512329 20.0 1358.125854 48.0 1362.780029 156.0 1365.029297 196.0 1371.986938 104.0 1377.34436 124.0 1377.551147 132.0 1377.917114 44.0 1378.762817 228.0 1380.418823 120.0 1380.721924 172.0 1381.040039 188.0 1383.452271 68.0 1388.587158 152.0 1398.848267 176.0 1403.273438 80.0 1407.369507 144.0 1408.482178 232.0 1413.491211 140.0 1418.014404 52.0 1423.828735 148.0 1425.962402 40.0 1428.135254 188.0 1429.572144 176.0 1432.561279 140.0 1440.141968 68.0 1447.409424 160.0 1450.295776 216.0 1455.955566 32.0 1461.398193 224.0 1468.955566 156.0 1471.870972 108.0 1475.76001 100.0 1478.712769 172.0 1479.623657 48.0 1480.289795 104.0 1480.397095 124.0 1489.869507 52.0 1492.797852 140.0 1497.538452 184.0 1502.232666 132.0 1502.873047 156.0 END IONS BEGIN IONS PEPMASS=381.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-B02_GB2_01_17886.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160309-01!12-(3-(3,4-Dimethoxyphenyl)acryloyl)-cytisine" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C=C(\C=C\C(=O)N2C[C@@H]3CC(C2)C4=CC=CC(=O)N4C3)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078691 SCANS=1611 96.08152 100.0 96.335304 92.0 96.411499 120.0 98.978653 184.0 99.494141 120.0 99.682831 128.0 99.776245 60.0 101.274857 108.0 101.559471 204.0 102.453987 204.0 103.05722 184.0 103.913651 112.0 103.99279 128.0 104.031586 176.0 104.126793 132.0 104.42527 144.0 105.030472 144.0 105.071449 204.0 106.448761 136.0 108.989487 76.0 109.218163 200.0 109.797165 176.0 109.838882 176.0 110.36097 128.0 114.054527 124.0 115.053581 176.0 115.819122 136.0 115.962677 212.0 116.567856 208.0 116.884621 116.0 117.125069 144.0 117.502319 204.0 118.042297 156.0 118.066078 128.0 118.347389 184.0 118.562332 156.0 119.049095 208.0 119.321548 212.0 119.815567 188.0 120.055199 208.0 125.984253 172.0 126.570221 72.0 126.722527 176.0 128.189789 196.0 129.592972 120.0 130.053268 172.0 131.434692 100.0 132.054901 464.0 132.083511 76.0 133.029663 420.0 133.064316 376.0 134.061996 188.0 134.697052 20.0 135.055328 68.0 135.076157 300.0 138.03215 180.0 139.22258 128.0 139.466919 160.0 139.942108 148.0 139.977432 56.0 141.585602 244.0 141.813034 96.0 141.945801 152.0 142.066757 140.0 143.202942 160.0 143.222 208.0 143.853897 216.0 144.061646 104.0 144.271942 172.0 144.39389 176.0 144.733704 56.0 145.054718 172.0 145.505722 168.0 146.030441 264.0 146.062561 736.0 146.470032 128.0 146.491714 184.0 146.554352 128.0 146.835754 112.0 147.044571 516.0 147.065598 148.0 147.094559 116.0 147.672028 152.0 147.889786 156.0 148.050568 1580.0 148.07251 136.0 148.079224 148.0 149.056458 220.0 149.131622 60.0 151.072586 92.0 152.168045 272.0 152.917786 212.0 154.670212 180.0 155.071457 48.0 156.136536 156.0 157.087997 56.0 157.14537 164.0 158.034836 144.0 158.05928 200.0 158.088226 188.0 158.37529 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1497.276855 216.0 1498.178101 204.0 1499.141235 188.0 1500.505493 68.0 1501.623535 176.0 1501.800903 132.0 1503.042969 128.0 END IONS BEGIN IONS PEPMASS=354.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C02_GC2_01_17898.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00017368-03!BUCHARAINE M+Na PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C\C(CCC(O)C(C)(C)O)=C/COC/1=C/C(=O)NC2=C1C=CC=C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078696 SCANS=1807 114.393143 136.0 134.979294 88.0 135.113449 168.0 137.161606 100.0 162.052811 224.0 163.12178 136.0 176.581223 248.0 183.748337 132.0 184.037369 3008.0 185.03923 328.0 186.016113 144.0 193.007935 40.0 193.118805 160.0 193.148972 160.0 194.118301 136.0 199.034424 216.0 199.993637 56.0 200.018967 56.0 200.999985 208.0 202.055328 200.0 216.780426 148.0 218.011978 240.0 232.926514 172.0 234.920349 164.0 236.025925 196.0 240.008377 140.0 258.170593 140.0 278.125854 168.0 288.044159 224.0 317.223145 128.0 318.124146 176.0 336.15741 148.0 354.163177 740.0 355.17334 116.0 355.711792 44.0 361.546234 100.0 455.080933 52.0 1063.492554 40.0 1148.078613 152.0 END IONS BEGIN IONS PEPMASS=316.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C02_GC2_01_17898.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160299-01!2,3-Dimethoxy-15-methyl-4b,5,6,9,8a,10-hexahydro-16-oxa-8a-aza-cyclopenta[a]phenanthren-17-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C=C2C3CCC4=C([C@H](C)OC4=O)N3CCC2=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078697 SCANS=1884 95.297462 188.0 96.242096 48.0 97.853752 56.0 98.285393 68.0 99.657524 128.0 99.959755 160.0 100.675392 168.0 100.955162 176.0 101.071182 140.0 101.845001 124.0 101.995697 112.0 103.056747 148.0 104.062317 56.0 104.517593 100.0 105.70311 256.0 106.069702 184.0 106.291199 88.0 106.712257 100.0 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180.0 1294.222534 192.0 1295.461548 188.0 1295.769653 124.0 1295.89856 200.0 1296.851685 156.0 1297.891113 180.0 1298.321289 184.0 1298.507812 84.0 1298.608154 156.0 1299.562256 136.0 1300.148804 76.0 1300.688965 144.0 1301.055054 120.0 1301.28479 56.0 1302.067505 132.0 1302.84314 128.0 1303.223999 160.0 1303.353271 144.0 1303.410767 128.0 1303.525757 168.0 1304.071899 120.0 1304.797974 200.0 1305.143066 156.0 1305.286865 168.0 1306.272095 140.0 1307.1427 52.0 1307.934326 68.0 1309.518311 100.0 1309.979248 172.0 1310.173706 152.0 1311.124878 168.0 1311.943481 192.0 1312.307007 140.0 1312.797363 156.0 1313.792603 116.0 1314.434814 36.0 1314.932739 228.0 1315.539062 36.0 1317.091431 152.0 1317.813843 160.0 1319.123047 128.0 1319.606323 80.0 1319.721924 204.0 1320.88623 180.0 1321.139404 224.0 1322.861694 36.0 1324.693726 196.0 1325.026978 176.0 1325.889282 196.0 1326.795288 192.0 1327.875732 196.0 1328.303589 188.0 1328.361694 84.0 1331.14856 76.0 1332.187134 116.0 1332.877319 116.0 1333.793091 152.0 1334.614502 168.0 1335.145386 200.0 1336.520142 164.0 1336.753052 180.0 1336.971313 192.0 1337.8302 160.0 1339.155396 208.0 1340.299072 168.0 1341.851562 160.0 1342.704712 148.0 1344.025024 164.0 1345.411743 224.0 1346.755249 156.0 1347.829102 172.0 1349.919678 176.0 1351.411865 160.0 1351.609375 88.0 1352.048462 156.0 1352.099609 136.0 1352.436279 192.0 1353.885986 208.0 1354.003052 244.0 1354.698975 176.0 1355.629395 188.0 1355.92981 244.0 1357.058716 188.0 1357.711304 156.0 1358.356689 164.0 1358.782227 152.0 1359.339844 192.0 1361.285034 196.0 1361.475952 164.0 1363.621216 160.0 1364.201904 108.0 1364.569458 108.0 1364.775269 172.0 1364.944458 184.0 1365.973999 176.0 1366.628784 160.0 1367.261597 192.0 1367.585449 48.0 1367.695801 188.0 1368.72644 196.0 1369.065186 52.0 1369.153564 56.0 1369.801758 164.0 1369.919556 168.0 1370.258423 104.0 1371.217407 144.0 1371.326904 88.0 1371.68811 168.0 1372.019775 240.0 1372.233643 72.0 1374.593872 204.0 1375.361328 160.0 1375.745239 180.0 1377.502686 84.0 1378.041992 180.0 1378.359741 208.0 1379.268677 192.0 1380.5625 112.0 1380.891602 184.0 1381.094971 212.0 1381.723755 168.0 1382.530273 112.0 1383.06311 180.0 1383.981079 216.0 1384.440186 168.0 1385.966187 148.0 1386.255127 204.0 1386.410767 72.0 1387.166748 92.0 1387.38916 52.0 1388.130493 232.0 1388.575439 96.0 1388.797974 144.0 1388.864746 132.0 1389.228149 176.0 1389.762329 144.0 1390.059204 84.0 1390.816162 120.0 1391.023926 196.0 1393.303711 208.0 1393.363159 140.0 1394.5 180.0 1396.552124 96.0 1396.679443 160.0 1396.90918 200.0 1397.459595 200.0 1398.434448 120.0 1398.575928 156.0 1399.357544 232.0 1399.573364 124.0 1400.184082 148.0 1400.280884 212.0 1401.055542 144.0 1402.329712 184.0 1403.171997 240.0 1403.634277 152.0 1404.402344 216.0 1404.693237 72.0 1405.2229 192.0 1405.901978 112.0 1407.103638 176.0 1410.226074 188.0 1410.547485 184.0 1413.262085 200.0 1413.845825 180.0 1413.898193 128.0 1415.642456 60.0 1416.301514 168.0 1416.353882 80.0 1416.735962 256.0 1417.17041 236.0 1419.958984 84.0 1421.016602 196.0 1421.226685 44.0 1421.639404 172.0 1422.795288 172.0 1422.983032 196.0 1423.253296 108.0 1423.320801 88.0 1423.501099 236.0 1424.612671 248.0 1424.928101 148.0 1429.559814 52.0 1429.642578 184.0 1430.425293 164.0 1431.681885 180.0 1431.750488 236.0 1432.23999 160.0 1433.746826 232.0 1434.839722 76.0 1434.998047 172.0 1435.767212 180.0 1436.114136 80.0 1436.649048 244.0 1437.328613 156.0 1437.841797 196.0 1437.962524 192.0 1439.170288 176.0 1439.578125 172.0 1440.34082 204.0 1441.020752 156.0 1441.76123 184.0 1441.836792 96.0 1442.033325 128.0 1445.421265 52.0 1445.686035 128.0 1445.828979 148.0 1446.208252 92.0 1446.63208 104.0 1446.798706 212.0 1447.889038 84.0 1448.888794 244.0 1449.487305 164.0 1449.714722 148.0 1450.010254 152.0 1450.211914 196.0 1450.813721 144.0 1450.980469 132.0 1453.149536 164.0 1453.855225 204.0 1454.682495 152.0 1454.963379 164.0 1455.38855 52.0 1456.01123 188.0 1456.246582 140.0 1457.166504 196.0 1457.40979 172.0 1458.366333 224.0 1458.434814 192.0 1458.488037 244.0 1459.133423 232.0 1459.803223 132.0 1459.985718 36.0 1460.19104 128.0 1460.784302 212.0 1460.920776 128.0 1461.849487 168.0 1462.450684 220.0 1462.81604 180.0 1463.41748 132.0 1463.904785 176.0 1464.171265 232.0 1466.327271 168.0 1466.670288 160.0 1468.378174 148.0 1470.338745 160.0 1472.484009 196.0 1472.789551 172.0 1472.888916 224.0 1473.721558 140.0 1474.180054 204.0 1474.913696 148.0 1475.624634 156.0 1475.869263 80.0 1476.045166 68.0 1476.136841 88.0 1478.97522 176.0 1480.245972 256.0 1480.353149 76.0 1481.371826 144.0 1482.1073 196.0 1482.229858 156.0 1482.444458 176.0 1483.762817 172.0 1483.977417 164.0 1484.084839 152.0 1484.161499 32.0 1485.587891 156.0 1486.147949 160.0 1486.992065 216.0 1487.076538 188.0 1487.575439 60.0 1487.736572 196.0 1488.112793 76.0 1488.235596 196.0 1489.502808 168.0 1489.633301 264.0 1489.86377 116.0 1490.37085 156.0 1491.515869 212.0 1492.915161 248.0 1494.391968 116.0 1494.976807 120.0 1495.846436 172.0 1497.47876 224.0 1497.879272 164.0 1498.252563 188.0 1498.965576 168.0 1500.237305 128.0 1500.661255 200.0 1502.589355 228.0 1503.924316 204.0 1504.217651 116.0 END IONS BEGIN IONS PEPMASS=351.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D02_GD2_01_17910.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160311-01!2-Methoxy-1-methyl-3-(1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-benzo[f]indole-4,9-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(C2=CC(=O)N(C)C2=O)C3=C(N1C)C(=O)C4=C(C=CC=C4)C3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078702 SCANS=2245 95.135384 128.0 95.316002 220.0 96.005096 168.0 96.415054 200.0 97.884346 160.0 98.483864 168.0 100.135994 200.0 100.448921 128.0 101.28244 108.0 104.022774 204.0 104.099922 152.0 104.242119 132.0 104.323418 44.0 104.368141 56.0 105.034073 136.0 107.08783 192.0 108.115959 136.0 109.734062 180.0 114.047539 112.0 114.530525 140.0 115.029472 140.0 115.499565 184.0 116.92849 212.0 118.048111 56.0 118.067574 192.0 118.426834 60.0 118.480988 136.0 121.204422 120.0 121.621094 108.0 123.500542 200.0 124.054108 172.0 125.425606 144.0 126.323242 104.0 127.046806 152.0 127.579025 120.0 127.608253 156.0 127.794922 188.0 128.031281 160.0 129.033112 164.0 130.502258 128.0 130.882233 60.0 130.980148 192.0 131.954575 92.0 132.002579 196.0 134.061676 176.0 134.509109 172.0 134.693832 160.0 134.890244 140.0 137.73204 116.0 137.778763 216.0 138.375122 164.0 139.053741 152.0 140.346359 116.0 140.568069 72.0 140.960052 188.0 142.26268 144.0 143.070938 160.0 143.428238 64.0 145.317429 148.0 145.694351 112.0 145.747208 224.0 146.057327 152.0 147.385666 148.0 149.118317 112.0 150.292053 92.0 151.882187 172.0 151.906723 176.0 152.063751 80.0 152.085846 104.0 152.422287 196.0 153.069519 188.0 153.539871 68.0 154.473495 60.0 154.696198 164.0 155.081284 328.0 155.290878 212.0 156.025879 232.0 156.160141 48.0 157.049301 204.0 158.171188 140.0 158.208725 92.0 158.687241 200.0 160.495148 192.0 162.049393 124.0 162.138077 156.0 162.911942 116.0 164.82019 120.0 165.070572 344.0 165.393036 160.0 166.066727 132.0 167.070496 380.0 167.352722 200.0 168.054596 368.0 168.076019 260.0 168.132782 84.0 169.06311 216.0 169.340118 188.0 169.36084 160.0 170.058289 252.0 171.063675 184.0 171.361084 164.0 171.517441 120.0 173.443832 208.0 174.052368 208.0 175.963959 128.0 179.5728 196.0 179.791565 112.0 180.049484 216.0 180.085022 332.0 180.25621 176.0 180.946274 96.0 181.061508 292.0 181.192657 36.0 181.661804 76.0 182.058456 184.0 182.080505 212.0 182.099304 136.0 183.044449 188.0 183.097076 200.0 185.054764 128.0 187.047363 108.0 187.545807 184.0 187.987625 204.0 188.470932 132.0 189.247711 152.0 189.384628 168.0 190.484528 172.0 191.595886 168.0 192.075531 84.0 193.046951 344.0 193.084595 288.0 194.057907 336.0 194.975769 140.0 195.066269 660.0 195.088791 184.0 195.884155 56.0 196.072968 264.0 196.536514 72.0 197.049301 368.0 198.023682 48.0 198.055954 180.0 198.940567 144.0 199.059448 360.0 199.255493 144.0 199.74704 44.0 200.050293 628.0 201.000732 148.0 201.540024 124.0 202.680298 100.0 202.935394 140.0 203.048813 184.0 204.059692 156.0 205.161438 108.0 206.058456 276.0 206.086121 124.0 207.092316 140.0 208.03569 188.0 208.075836 192.0 209.057465 464.0 210.055725 620.0 210.089951 192.0 210.134384 104.0 210.425873 112.0 211.032593 132.0 211.06163 556.0 211.220566 148.0 211.614136 48.0 212.086319 52.0 214.189972 56.0 214.254059 152.0 217.206512 192.0 218.855164 144.0 220.073227 172.0 221.048935 456.0 221.084335 340.0 221.326508 208.0 221.436081 48.0 221.999146 108.0 222.054611 2304.0 222.242386 52.0 222.340302 76.0 222.467926 88.0 222.987732 152.0 223.062378 3048.0 223.142303 32.0 223.282059 96.0 223.335587 140.0 223.436722 52.0 223.502182 52.0 223.793869 72.0 224.03212 104.0 224.069489 456.0 224.94162 64.0 225.069016 348.0 225.17749 48.0 225.571899 76.0 226.037949 168.0 227.266937 208.0 228.176956 40.0 229.369049 180.0 230.509827 144.0 232.03833 124.0 233.079361 180.0 234.016159 192.0 234.052704 204.0 234.960953 168.0 235.08757 168.0 235.776199 96.0 236.045212 196.0 236.074081 100.0 236.091599 164.0 237.038879 128.0 237.071472 252.0 238.049225 184.0 238.086807 784.0 238.482407 84.0 239.076874 344.0 239.100571 176.0 240.055557 72.0 241.027802 176.0 241.086594 92.0 241.411179 212.0 241.742172 92.0 242.039337 120.0 242.284012 116.0 247.050613 184.0 247.53212 92.0 248.027115 208.0 248.072205 272.0 248.707748 116.0 249.039383 544.0 249.070816 292.0 250.049438 1608.0 250.348862 116.0 250.748962 48.0 250.796234 44.0 250.856125 140.0 251.057831 2164.0 251.253464 48.0 251.363892 96.0 251.884811 72.0 252.06282 380.0 252.418915 64.0 253.026398 132.0 253.079041 184.0 254.084885 148.0 255.052017 300.0 256.055634 388.0 256.154358 64.0 258.917114 112.0 260.405212 44.0 261.987762 88.0 262.887299 244.0 263.074738 160.0 263.688202 92.0 264.065308 156.0 265.062469 416.0 266.076324 1628.0 266.348236 68.0 266.773926 136.0 267.084625 712.0 268.060333 344.0 268.786652 80.0 268.904907 84.0 269.953735 68.0 271.029694 144.0 271.961029 40.0 272.075928 136.0 274.596405 108.0 275.338959 132.0 277.037628 584.0 277.108643 152.0 278.047241 148.0 279.05481 416.0 279.077698 292.0 280.08609 556.0 281.001831 136.0 281.032166 176.0 281.093567 576.0 282.093262 156.0 282.535278 80.0 283.033966 152.0 283.445953 92.0 285.752594 92.0 289.407837 36.0 292.053253 276.0 293.051697 284.0 294.078308 204.0 295.11026 108.0 301.186035 104.0 304.021515 176.0 304.052765 136.0 305.014832 168.0 305.094788 136.0 307.061127 436.0 307.066559 440.0 308.076965 1116.0 308.731415 100.0 308.832825 84.0 309.076233 292.0 310.074127 140.0 310.727936 68.0 311.812927 76.0 312.231293 108.0 320.06958 128.0 323.09256 148.0 327.842834 164.0 328.001404 60.0 329.60376 136.0 332.936371 160.0 333.009003 44.0 335.066376 312.0 335.62912 68.0 335.833344 128.0 336.074615 808.0 337.074677 284.0 337.14035 48.0 337.856995 104.0 341.819458 56.0 349.188629 216.0 351.101532 308.0 353.34024 60.0 360.299042 32.0 362.770172 20.0 363.578033 96.0 366.277466 60.0 378.652924 60.0 391.26944 184.0 414.983307 124.0 437.402893 136.0 492.048615 76.0 499.324432 84.0 529.850098 124.0 584.354065 88.0 796.58728 92.0 906.920105 40.0 968.881287 40.0 1001.218384 96.0 1014.708801 76.0 1131.358276 88.0 1249.782349 20.0 1257.971558 56.0 1279.62207 168.0 1353.014893 148.0 1448.555786 192.0 1455.05481 184.0 1496.008423 128.0 END IONS BEGIN IONS PEPMASS=334.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D02_GD2_01_17910.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160255-01!CONVOLICINE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C=C(C=C1)C(=O)OC2CC3CC[C@H](C2)N3C(C)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078703 SCANS=1871 95.050079 164.0 95.075264 200.0 95.621407 64.0 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1403.859619 104.0 1406.067749 136.0 1407.530884 164.0 1407.777344 156.0 1409.988525 184.0 1411.199463 148.0 1414.206665 240.0 1416.520386 140.0 1416.857422 52.0 1418.491089 180.0 1422.511719 232.0 1424.411499 112.0 1428.199829 160.0 1428.343872 128.0 1429.689453 116.0 1433.28125 140.0 1435.248535 128.0 1436.380615 156.0 1438.568115 124.0 1438.62085 52.0 1440.455811 120.0 1441.468262 132.0 1441.762939 200.0 1445.339722 164.0 1445.627197 100.0 1446.172119 196.0 1446.293213 176.0 1447.360596 228.0 1447.655884 52.0 1448.011841 232.0 1450.073853 96.0 1450.860107 184.0 1452.157471 144.0 1455.215576 176.0 1455.511719 80.0 1456.871216 80.0 1458.383301 148.0 1459.934204 152.0 1460.603516 196.0 1462.72644 224.0 1462.992798 144.0 1464.020752 280.0 1465.66748 108.0 1467.678345 220.0 1469.981812 32.0 1470.935791 192.0 1471.225952 36.0 1475.022461 180.0 1475.763916 236.0 1476.903442 132.0 1478.747314 140.0 1480.546387 116.0 1486.817261 192.0 1487.868896 132.0 1489.327881 136.0 1491.233276 172.0 1491.525391 172.0 1491.671387 180.0 1491.994263 124.0 1497.026245 256.0 1499.321899 76.0 1500.639893 192.0 1500.80188 140.0 1500.940674 172.0 1502.128296 36.0 1502.197754 160.0 1502.421509 108.0 END IONS BEGIN IONS PEPMASS=526.234 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D02_GD2_01_17910.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160137-01!2-[2-(3,4-Dimethoxy-phenyl)-ethyl]-6-(4-methoxy-phenyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=C(C=C1)C2[N@]3[C@H](CC4=C2NC5=CC=CC=C45)C(=O)N(CCC6=CC(OC)=C(OC)C=C6)CC3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078704 SCANS=2289 95.418983 128.0 96.581207 40.0 96.657501 188.0 96.942024 132.0 97.090416 160.0 97.192421 128.0 97.361237 144.0 97.449631 144.0 97.742592 172.0 98.191734 40.0 98.416687 212.0 98.657715 160.0 98.720985 156.0 98.742737 152.0 99.16642 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1483.120972 108.0 1484.944946 160.0 1485.030151 116.0 1485.237183 116.0 1487.024902 244.0 1487.73877 148.0 1488.491211 188.0 1490.203979 148.0 1490.804199 160.0 1493.971069 180.0 1494.30188 144.0 1495.409912 116.0 1497.380859 164.0 1498.228149 132.0 1499.037109 48.0 1500.262573 216.0 1500.73938 200.0 1500.794556 220.0 1501.851074 244.0 1502.514526 104.0 END IONS BEGIN IONS PEPMASS=268.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E02_GE2_01_17922.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160325-01!6,7-Dimethoxy-1-phenyl-3,4-dihydro-isoquinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2=C(C=C1OC)C(=NCC2)C3=CC=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078706 SCANS=1522 94.960136 172.0 94.973717 136.0 94.995049 140.0 95.107597 172.0 95.167084 180.0 95.195946 144.0 95.212433 64.0 95.259048 52.0 95.354179 204.0 95.400909 92.0 95.447311 184.0 95.540924 180.0 95.592789 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1432.358276 132.0 1432.983521 196.0 1433.699341 44.0 1433.910278 52.0 1434.226929 72.0 1435.3125 248.0 1437.401855 212.0 1437.741455 164.0 1439.485229 212.0 1442.235229 164.0 1444.934814 212.0 1445.207153 240.0 1446.531494 124.0 1446.713257 120.0 1446.796509 144.0 1447.311279 156.0 1447.780762 132.0 1447.992798 196.0 1449.341187 128.0 1452.942505 48.0 1454.202148 180.0 1454.877686 192.0 1455.765991 192.0 1455.925537 208.0 1456.001465 208.0 1456.396362 220.0 1456.928101 172.0 1457.32312 160.0 1457.444702 208.0 1458.850708 72.0 1459.861938 248.0 1460.462769 140.0 1460.766968 116.0 1461.428833 216.0 1461.778931 192.0 1463.339233 164.0 1463.735229 160.0 1463.872192 172.0 1465.075684 168.0 1466.07373 172.0 1467.057007 104.0 1468.391357 168.0 1468.566772 180.0 1472.665405 156.0 1474.789429 180.0 1475.431519 168.0 1476.58606 32.0 1477.878906 104.0 1478.452759 120.0 1479.049683 88.0 1480.144531 152.0 1480.443115 172.0 1481.262695 160.0 1481.392822 120.0 1482.296875 144.0 1482.358154 164.0 1483.745483 240.0 1485.279175 156.0 1485.509277 64.0 1485.731812 124.0 1486.83667 104.0 1488.402588 144.0 1491.583252 156.0 1491.775391 128.0 1492.498047 156.0 1493.343994 96.0 1495.05188 140.0 1496.083252 76.0 1496.699219 176.0 1498.046997 104.0 1499.518677 68.0 1500.112061 176.0 1503.004272 48.0 1503.119995 128.0 1504.076904 164.0 END IONS BEGIN IONS PEPMASS=361.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E02_GE2_01_17922.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160301-01!1-(4-Oxo-4H-chromen-3-yl)-2,3,4,9-tetrahydro-1H-beta-carbolin-3-ylcarboxylic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C4=COC5=CC=CC=C5C4=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078707 SCANS=1654 95.626228 84.0 96.623344 192.0 96.666389 136.0 96.844543 220.0 96.938576 184.0 97.674805 208.0 98.406914 20.0 98.579742 212.0 100.613632 148.0 102.52314 176.0 103.058357 232.0 105.033157 208.0 105.04744 152.0 105.971481 112.0 107.051903 156.0 108.235107 184.0 109.826988 136.0 110.723602 144.0 111.044258 116.0 112.044815 148.0 114.727791 152.0 115.056824 236.0 116.059738 112.0 116.102631 36.0 116.197006 100.0 116.510445 160.0 116.934044 152.0 117.070633 208.0 117.500755 124.0 118.066177 1140.0 118.399948 132.0 118.99408 168.0 119.067902 176.0 119.783478 168.0 120.676041 80.0 120.708839 156.0 120.818199 180.0 120.837883 172.0 120.969193 156.0 120.998611 164.0 121.028915 7336.0 121.479767 76.0 122.032227 884.0 122.059578 208.0 122.136551 60.0 122.182747 112.0 122.691467 132.0 122.826469 72.0 122.887749 132.0 122.909813 108.0 122.945114 76.0 123.037209 176.0 123.075356 160.0 123.181358 80.0 123.616905 236.0 125.888771 132.0 126.190414 128.0 126.291046 88.0 127.05265 128.0 127.070595 108.0 127.245651 76.0 127.744545 152.0 128.688812 80.0 129.106842 56.0 129.369308 68.0 130.065582 1096.0 130.171906 56.0 130.208237 64.0 130.455902 32.0 131.050125 264.0 132.049728 176.0 132.095474 108.0 132.741333 208.0 135.919952 136.0 137.717163 188.0 139.293533 212.0 140.050919 104.0 140.893036 176.0 141.25946 212.0 142.065445 304.0 143.04866 168.0 143.071075 728.0 143.429779 48.0 144.045395 208.0 144.079498 592.0 144.413498 164.0 145.647873 220.0 145.804031 164.0 146.058838 836.0 146.89473 160.0 147.044159 172.0 147.053558 160.0 147.895081 112.0 148.163864 60.0 148.918259 252.0 149.382507 184.0 153.33197 192.0 154.068314 480.0 154.158676 72.0 154.222931 180.0 154.502365 104.0 155.072815 372.0 156.951233 144.0 158.085281 160.0 158.428284 84.0 159.043976 3072.0 159.092834 52.0 159.122971 224.0 159.897171 44.0 160.047287 324.0 160.36058 48.0 160.501755 80.0 161.317215 40.0 162.977203 192.0 166.063797 148.0 166.623123 176.0 167.07193 2244.0 167.121887 212.0 167.556992 80.0 167.992676 72.0 168.080521 172.0 168.284302 108.0 168.490906 88.0 168.982117 56.0 169.08017 252.0 169.121857 48.0 169.435181 88.0 169.792877 180.0 170.055237 192.0 170.937988 164.0 171.047806 184.0 171.15976 48.0 171.329041 184.0 172.882599 148.0 173.933563 192.0 174.057358 1072.0 175.061432 168.0 175.992233 112.0 176.037125 100.0 177.056595 684.0 177.853287 48.0 178.058456 180.0 179.740112 36.0 184.075241 148.0 185.100067 256.0 185.284241 64.0 186.054642 348.0 188.07048 280.0 189.077271 168.0 190.33551 48.0 190.428879 84.0 193.04422 60.0 194.061874 160.0 199.777313 136.0 200.067902 400.0 202.053925 64.0 205.089523 52.0 205.659958 76.0 208.420624 140.0 215.081604 112.0 217.261642 164.0 217.314453 68.0 217.757706 64.0 219.104904 128.0 220.713425 256.0 228.098236 116.0 230.092468 116.0 231.098892 164.0 231.51358 180.0 232.054108 248.0 232.562561 104.0 232.896545 232.0 234.070435 200.0 237.229523 168.0 237.932022 120.0 241.095352 152.0 241.942856 40.0 242.097656 176.0 242.345459 156.0 243.083435 160.0 245.073441 200.0 247.409531 84.0 250.137451 52.0 250.909241 40.0 252.07074 120.0 253.970245 132.0 254.078094 116.0 254.500198 196.0 256.877502 116.0 257.08313 152.0 260.094849 144.0 260.330902 76.0 262.983704 88.0 263.254883 116.0 263.335632 132.0 264.965912 168.0 270.08844 316.0 271.093933 268.0 272.055847 136.0 273.084015 164.0 273.745789 92.0 273.828125 76.0 274.090363 176.0 274.622437 152.0 282.993469 40.0 283.154205 108.0 285.076447 144.0 286.08725 1136.0 286.354828 64.0 286.934418 72.0 287.032196 116.0 287.090271 368.0 287.170441 60.0 287.3526 68.0 287.885925 36.0 287.993988 128.0 288.101318 2628.0 288.189911 72.0 288.713867 40.0 288.987854 144.0 289.104584 512.0 289.322906 56.0 289.830902 40.0 289.891907 64.0 289.996979 72.0 290.10321 208.0 291.327087 72.0 291.59552 48.0 292.122528 72.0 298.078369 188.0 299.075623 80.0 299.113495 152.0 300.095428 116.0 301.106079 140.0 315.106873 128.0 315.128632 196.0 354.021515 208.0 391.450775 68.0 433.64032 64.0 445.024506 84.0 446.747589 64.0 528.642395 52.0 537.303467 124.0 579.635681 80.0 649.917908 52.0 689.239441 212.0 701.393921 100.0 774.999512 108.0 979.84436 200.0 993.623413 180.0 1049.463135 32.0 1056.172852 156.0 1065.124146 172.0 1078.703735 164.0 1085.237305 32.0 1114.277588 180.0 1117.748291 200.0 1120.931152 80.0 1124.792603 184.0 1162.978149 124.0 1167.094971 216.0 1185.271606 52.0 1186.237915 128.0 1186.69043 120.0 1187.232178 116.0 1188.947144 128.0 1196.026245 204.0 1196.218994 32.0 1199.780396 100.0 1207.029907 76.0 1225.123657 148.0 1225.611328 156.0 1229.774536 212.0 1268.241455 188.0 1273.044434 76.0 1309.273315 160.0 1318.254517 252.0 1318.40625 172.0 1323.846313 204.0 1353.153809 232.0 1363.276001 168.0 1379.963867 168.0 1383.811157 212.0 1386.033081 60.0 1393.526978 196.0 1394.463257 172.0 1394.953735 172.0 1402.434448 192.0 1404.186523 168.0 1424.928589 184.0 1430.689331 120.0 1434.825195 80.0 1440.522705 204.0 1461.545776 200.0 1463.540039 168.0 1464.590942 144.0 1476.198853 220.0 1486.624634 196.0 1499.852783 176.0 END IONS BEGIN IONS PEPMASS=387.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E02_GE2_01_17922.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00095566-02!STICTIC ACID M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC(=C2C(=O)OC3=C(C)C(=C4C(=O)OC(O)C4=C3OC2=C1C=O)O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078708 SCANS=1962 98.451576 96.0 103.790825 84.0 105.072174 136.0 106.022964 196.0 106.355217 156.0 106.585228 128.0 107.613014 180.0 107.757584 128.0 108.664406 36.0 109.061035 172.0 112.243202 192.0 112.661087 204.0 113.211014 164.0 114.125565 184.0 115.053482 160.0 115.191132 180.0 116.723503 216.0 117.069954 164.0 117.229362 204.0 118.15564 196.0 119.048645 176.0 119.088821 336.0 119.129005 36.0 119.176804 40.0 122.367905 160.0 122.462593 140.0 127.055199 132.0 128.062225 132.0 129.068222 164.0 129.265503 164.0 130.047363 144.0 131.629562 148.0 132.052399 164.0 133.062866 100.0 135.039978 152.0 135.081619 172.0 140.477905 176.0 141.062012 224.0 143.046616 160.0 143.201385 156.0 143.809372 136.0 144.007538 180.0 144.052917 168.0 144.5215 164.0 144.700989 80.0 145.063705 260.0 145.576172 108.0 146.59613 180.0 146.779327 256.0 146.86615 156.0 146.965057 176.0 147.044678 168.0 147.080215 188.0 148.081863 164.0 148.491455 104.0 148.957474 160.0 149.957504 180.0 150.22084 60.0 152.055298 156.0 153.00473 164.0 153.024429 208.0 156.702362 216.0 156.754684 172.0 158.042114 176.0 160.051971 496.0 161.054535 180.0 162.528183 180.0 163.038986 176.0 165.912643 64.0 166.335907 224.0 168.057571 192.0 168.599838 104.0 168.938553 92.0 169.066742 184.0 170.069412 212.0 170.221481 72.0 170.993561 200.0 171.04007 180.0 171.078232 152.0 172.044006 428.0 173.055496 360.0 173.095047 132.0 174.055862 140.0 174.722321 152.0 175.036667 172.0 175.071655 1144.0 175.119797 120.0 176.085571 124.0 177.047729 168.0 177.782059 60.0 178.023621 60.0 178.068771 156.0 179.084747 168.0 179.938065 112.0 181.055756 172.0 182.064102 88.0 183.083313 156.0 184.048676 88.0 184.919128 132.0 185.054489 140.0 185.615356 132.0 186.065735 192.0 187.044907 328.0 188.050217 444.0 188.222107 56.0 189.033951 188.0 189.094147 120.0 190.009369 184.0 191.028244 600.0 191.763718 144.0 192.041183 316.0 193.009033 188.0 193.050797 612.0 193.241074 32.0 194.051056 152.0 194.116333 196.0 194.180115 72.0 195.055832 160.0 195.766953 100.0 197.066788 184.0 198.069412 220.0 200.056381 136.0 200.081726 128.0 200.41687 156.0 200.944107 132.0 201.000534 128.0 201.052658 352.0 202.053101 284.0 203.070068 856.0 203.278427 48.0 204.07373 156.0 204.936127 116.0 205.08432 168.0 206.060242 140.0 206.260284 124.0 207.052811 180.0 207.279114 172.0 207.471146 136.0 209.00769 184.0 209.042221 124.0 212.042725 68.0 212.0746 176.0 213.055389 116.0 214.061188 300.0 215.035416 204.0 215.073135 208.0 215.137573 168.0 216.763733 200.0 217.051224 156.0 217.326706 116.0 218.634323 124.0 219.084808 176.0 220.595703 116.0 221.6819 96.0 223.368256 96.0 225.064713 180.0 225.766205 200.0 225.808075 64.0 226.050385 120.0 227.02095 108.0 227.065933 320.0 228.03566 208.0 228.850876 204.0 229.049973 1324.0 229.090179 160.0 229.233414 88.0 229.33287 52.0 229.655472 132.0 230.055344 160.0 231.065323 3336.0 231.123657 216.0 231.175095 44.0 231.199295 68.0 231.22049 40.0 231.405136 76.0 231.498993 64.0 232.064667 564.0 232.909256 32.0 233.061157 140.0 233.687485 68.0 234.220215 64.0 234.903015 44.0 238.316513 164.0 239.066788 96.0 241.052673 212.0 241.088303 304.0 241.804138 136.0 242.017731 104.0 242.061264 272.0 242.925781 48.0 243.059189 292.0 244.059357 216.0 245.049103 192.0 246.022125 168.0 246.050217 216.0 246.649994 40.0 249.314026 212.0 251.070663 124.0 252.080826 148.0 252.611984 112.0 253.051865 132.0 253.083527 212.0 254.052444 116.0 255.064468 116.0 255.559219 168.0 256.01123 168.0 256.071411 164.0 257.041473 744.0 257.077942 628.0 257.139771 156.0 257.746521 52.0 258.053497 300.0 258.459564 128.0 258.731598 128.0 259.058899 3056.0 259.250488 68.0 259.372253 72.0 259.490875 60.0 260.059998 240.0 260.292175 76.0 260.967773 56.0 261.053772 208.0 261.122101 52.0 261.192871 52.0 261.225037 100.0 262.568146 88.0 263.908234 184.0 264.040802 144.0 267.057037 140.0 268.203156 88.0 269.040344 444.0 269.077789 144.0 270.053314 716.0 271.062744 180.0 272.302765 124.0 277.059265 156.0 278.714813 144.0 281.048889 180.0 282.050751 152.0 283.061096 372.0 284.073273 116.0 284.153778 84.0 285.006561 208.0 285.041748 136.0 285.072906 276.0 285.147705 36.0 285.214935 48.0 285.383026 72.0 286.050354 144.0 286.078766 360.0 287.075226 288.0 289.083282 124.0 289.215271 168.0 295.586151 152.0 296.014038 80.0 297.068756 292.0 297.826141 176.0 297.989685 84.0 298.037811 184.0 298.072144 152.0 298.106506 156.0 299.041931 180.0 300.065002 212.0 300.358124 36.0 300.440918 52.0 301.066254 308.0 303.040741 116.0 304.049805 120.0 308.02594 120.0 308.669006 80.0 311.051331 128.0 312.065094 176.0 313.032013 900.0 313.071198 544.0 313.153961 36.0 314.0065 160.0 314.03418 300.0 314.072052 172.0 314.232605 48.0 314.324341 100.0 315.054291 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PEPMASS=373.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E02_GE2_01_17922.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160185-01!3,3',4,4'-Tetramethoxy-7,7'-epoxylignan" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@]1(C)[C@@]([H])(C)[C@@]([H])(O[C@]1([H])C2=CC(OC)=C(OC)C=C2)C3=CC(OC)=C(OC)C=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078709 SCANS=2504 94.95134 228.0 94.95475 140.0 95.785904 108.0 95.893066 140.0 95.916458 100.0 95.951546 140.0 96.026505 136.0 96.054596 360.0 96.212967 84.0 96.271538 184.0 96.562729 128.0 96.611626 192.0 96.846519 64.0 97.030724 152.0 97.101311 132.0 97.228828 144.0 97.334839 224.0 97.38694 180.0 97.560776 240.0 97.588303 116.0 97.907074 136.0 98.362511 192.0 98.613358 212.0 98.668709 160.0 98.761642 172.0 98.799232 140.0 98.92984 224.0 99.028847 168.0 99.070442 152.0 99.110062 160.0 99.268639 176.0 99.890282 196.0 99.916138 184.0 100.139076 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1502.297974 120.0 1502.55249 240.0 1503.108032 208.0 1503.239258 148.0 END IONS BEGIN IONS PEPMASS=269.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F02_GF2_01_17934.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160339-01!(5-Hydroxy-benzofuran-3-yl)-(4-methoxy-phenyl)-methanone M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=C(C=C1)C(=O)C2=COC3=C2C=C(O)C=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078711 SCANS=2114 95.747322 56.0 95.873947 136.0 96.135269 200.0 96.205536 148.0 96.387169 124.0 96.666794 200.0 96.831879 172.0 96.935066 116.0 97.331299 84.0 98.06311 168.0 98.082825 68.0 98.17746 204.0 98.252411 128.0 98.831299 196.0 99.049065 64.0 99.493881 128.0 99.755486 168.0 100.083755 60.0 100.223183 140.0 100.302895 100.0 100.368683 148.0 100.492348 104.0 100.673988 276.0 100.835815 180.0 100.921768 192.0 101.757256 160.0 101.843605 188.0 101.8657 144.0 101.911911 80.0 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100.0 1440.61084 156.0 1443.77771 120.0 1446.910278 148.0 1447.826538 188.0 1451.805176 192.0 1454.369507 260.0 1455.546143 76.0 1455.804321 128.0 1456.404419 64.0 1459.505005 200.0 1463.027588 132.0 1463.743286 80.0 1464.070679 188.0 1465.586548 100.0 1466.821167 284.0 1466.958374 44.0 1471.688477 188.0 1480.512695 164.0 1482.481445 208.0 1482.811035 48.0 1484.697021 184.0 1488.910156 184.0 1490.116211 44.0 1491.999023 180.0 1495.414429 132.0 1496.107178 164.0 1496.507446 128.0 1499.457764 232.0 1503.313721 124.0 END IONS BEGIN IONS PEPMASS=354.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F02_GF2_01_17934.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160320-01!4-(Cytisin-12-amido)-benzoic acid M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C1=CC=C(NC(=O)N2C[C@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078712 SCANS=1432 95.844826 120.0 95.926682 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132.417007 68.0 133.052032 1076.0 133.121048 136.0 133.974365 160.0 134.059601 1016.0 134.085526 164.0 134.165649 112.0 134.207138 100.0 134.340912 132.0 134.862762 176.0 135.038483 124.0 135.066513 164.0 135.124069 140.0 135.3069 216.0 135.610352 140.0 135.693802 168.0 135.974487 36.0 136.0392 328.0 137.093094 64.0 137.225952 32.0 137.293579 80.0 138.776093 112.0 139.153839 152.0 139.562653 200.0 139.821411 140.0 139.85437 156.0 140.483505 60.0 140.504745 112.0 140.589691 232.0 140.802155 120.0 141.054977 120.0 142.062973 272.0 142.400803 128.0 142.923798 176.0 142.980911 92.0 143.07341 144.0 144.081146 640.0 144.764206 160.0 144.965424 120.0 145.052383 372.0 145.411484 60.0 145.589142 204.0 145.774109 128.0 145.944778 124.0 145.99527 184.0 146.024323 14468.0 146.060776 3504.0 146.09584 476.0 146.194946 120.0 146.532227 52.0 146.601929 76.0 146.626022 48.0 146.650131 76.0 146.691101 52.0 146.811661 36.0 147.026657 1076.0 147.065964 1196.0 147.200165 68.0 147.294357 44.0 147.38858 36.0 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264.0 1221.319336 144.0 1224.346924 120.0 1234.228027 56.0 1237.285522 120.0 1242.155884 44.0 1247.120117 60.0 1266.771606 220.0 1268.252563 108.0 1274.263184 180.0 1274.476318 144.0 1280.779419 192.0 1283.237915 148.0 1296.46167 168.0 1301.382446 216.0 1309.93335 132.0 1313.371582 180.0 1314.843506 48.0 1314.937256 68.0 1316.807251 156.0 1329.933838 168.0 1333.659912 248.0 1336.321533 176.0 1336.889038 156.0 1340.821655 172.0 1342.899414 144.0 1345.424194 148.0 1346.139771 84.0 1347.059937 148.0 1353.378784 152.0 1362.282104 128.0 1369.115112 136.0 1370.905273 64.0 1376.511475 220.0 1383.180176 140.0 1385.690552 156.0 1385.920288 176.0 1386.876221 116.0 1392.604248 88.0 1399.06604 176.0 1401.046997 196.0 1413.470703 40.0 1419.425781 176.0 1421.301025 104.0 1421.923828 208.0 1423.598022 192.0 1426.219971 96.0 1426.550781 112.0 1428.152344 128.0 1428.423096 132.0 1437.977173 152.0 1438.279053 164.0 1439.200073 136.0 1444.7854 140.0 1445.284668 192.0 1458.525879 156.0 1461.598389 216.0 1464.095215 204.0 1466.502686 184.0 1470.430542 212.0 1472.545288 48.0 1475.655396 48.0 1482.935303 140.0 1485.312256 156.0 1485.473267 128.0 1486.33252 40.0 1486.539795 204.0 1488.374268 160.0 1491.201294 68.0 1498.319092 76.0 1502.952759 148.0 1504.148926 200.0 END IONS BEGIN IONS PEPMASS=329.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F02_GF2_01_17934.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160293-01!6-Methyl-5,7a,13,13b-tetraaza-pentaphene-8,14-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1=CN2C(=O)C3=C(C=CC=C3)N=C2N4C(=O)C5=C(C=CC=C5)N=C14 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078713 SCANS=2279 95.714149 176.0 96.080566 84.0 96.164474 128.0 96.611946 212.0 96.629547 140.0 97.284111 148.0 97.52179 184.0 97.637787 180.0 98.110352 184.0 98.351006 180.0 98.520828 132.0 98.53466 180.0 98.995522 140.0 99.272957 120.0 99.306671 128.0 99.683868 180.0 99.826996 64.0 99.938385 128.0 100.225105 176.0 100.264954 220.0 100.62999 48.0 101.087723 96.0 101.698975 68.0 101.747147 116.0 101.765221 220.0 102.033249 284.0 102.334213 180.0 103.03405 184.0 103.124977 128.0 104.047447 236.0 104.150215 120.0 104.426636 184.0 104.634193 148.0 104.772682 168.0 105.000977 172.0 105.056046 100.0 105.3255 204.0 106.027275 188.0 106.047768 172.0 106.248726 152.0 106.414963 164.0 106.906227 160.0 107.002968 196.0 107.044151 156.0 107.079155 128.0 107.165672 204.0 107.656601 240.0 107.702042 108.0 107.921097 108.0 108.030708 132.0 108.127953 128.0 108.434471 140.0 108.467636 96.0 108.519463 36.0 108.807846 180.0 109.036339 176.0 109.425316 168.0 110.219986 52.0 110.309853 196.0 110.724136 228.0 110.841446 60.0 110.86869 60.0 111.729576 112.0 112.386917 164.0 112.477905 156.0 112.507217 144.0 112.604347 160.0 113.213425 144.0 113.67131 136.0 114.127991 200.0 114.151382 164.0 114.308792 100.0 114.500389 188.0 114.698532 192.0 115.037704 180.0 115.561295 56.0 115.668297 180.0 115.777489 180.0 116.047485 148.0 116.242676 104.0 116.354286 216.0 116.427292 68.0 116.880867 156.0 116.930359 152.0 117.047958 444.0 117.35688 176.0 117.857628 224.0 118.026222 176.0 118.053314 144.0 118.565239 224.0 118.970848 260.0 119.035805 676.0 119.062439 332.0 119.10331 180.0 119.240189 308.0 119.59906 108.0 119.93013 172.0 120.044807 732.0 120.324966 84.0 121.028038 344.0 121.145058 44.0 121.265572 160.0 121.392723 152.0 121.636253 168.0 121.653816 196.0 122.42556 188.0 122.526878 112.0 123.23951 188.0 123.316856 208.0 123.792503 236.0 123.887741 112.0 124.237999 120.0 124.464386 152.0 124.655418 112.0 124.86216 68.0 125.076866 140.0 125.180389 140.0 125.494568 160.0 125.543625 180.0 125.782356 112.0 125.943123 168.0 127.414864 224.0 127.731827 128.0 127.783569 152.0 127.853325 164.0 127.979385 132.0 128.047913 236.0 128.375961 212.0 128.838669 152.0 128.97966 184.0 129.04422 2536.0 129.322571 140.0 129.496918 76.0 129.52182 164.0 129.587524 112.0 129.639633 152.0 129.768845 172.0 130.029877 852.0 130.064346 352.0 130.138672 40.0 130.456726 128.0 131.029755 328.0 131.033722 156.0 131.044998 124.0 131.05275 148.0 131.242188 120.0 131.299194 64.0 131.326553 92.0 131.954529 76.0 132.043076 476.0 132.062759 176.0 132.098602 92.0 132.2565 156.0 132.625259 64.0 133.061111 136.0 133.322968 168.0 133.396515 60.0 133.453995 100.0 133.578186 176.0 133.718536 152.0 134.006378 160.0 134.040939 136.0 134.202286 188.0 134.227646 128.0 134.356812 156.0 134.465256 112.0 134.751602 56.0 134.862518 232.0 134.991974 40.0 135.045166 160.0 135.144638 192.0 135.359909 48.0 135.702835 104.0 135.73761 188.0 136.301666 80.0 136.459717 144.0 136.960052 80.0 137.048569 184.0 137.45787 124.0 137.897995 100.0 138.326035 216.0 138.452469 148.0 138.489822 156.0 138.665665 68.0 138.76178 132.0 138.996323 176.0 139.059692 148.0 139.303879 156.0 139.595322 120.0 139.917664 168.0 139.950623 176.0 140.051468 308.0 140.162613 116.0 140.252167 184.0 140.353546 108.0 140.379486 176.0 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1460.969727 144.0 1461.996826 120.0 1462.659058 184.0 1462.933105 144.0 1463.313721 112.0 1463.473633 192.0 1463.562134 184.0 1463.770508 64.0 1464.623535 184.0 1464.730103 156.0 1465.248169 176.0 1465.865356 68.0 1466.086304 132.0 1466.871338 80.0 1467.903076 152.0 1468.197998 176.0 1468.693726 184.0 1468.754761 80.0 1469.265869 192.0 1470.143311 72.0 1470.212036 180.0 1470.517334 168.0 1470.906616 168.0 1471.876099 152.0 1472.204468 136.0 1472.616943 140.0 1473.151611 156.0 1473.287354 204.0 1473.594727 140.0 1474.672119 240.0 1474.87085 164.0 1475.138428 204.0 1476.424316 196.0 1477.248901 228.0 1480.800537 156.0 1481.083862 120.0 1481.152832 52.0 1481.283081 176.0 1481.38269 180.0 1482.75415 116.0 1484.241333 192.0 1484.793457 232.0 1485.13855 176.0 1485.445435 152.0 1486.580933 236.0 1487.786011 208.0 1488.409424 96.0 1488.540283 160.0 1488.796021 160.0 1488.968384 116.0 1489.037598 208.0 1491.918945 192.0 1494.572388 172.0 1495.734497 148.0 1496.396484 192.0 1496.473511 152.0 1496.912354 160.0 1497.582397 172.0 1498.244873 56.0 1498.306519 100.0 1499.007568 192.0 1500.148315 168.0 1501.004028 176.0 1501.158325 44.0 1501.273926 52.0 1502.315186 120.0 1502.407837 104.0 1502.646973 216.0 1503.137695 216.0 1503.557495 160.0 1503.966553 136.0 1504.275269 124.0 END IONS BEGIN IONS PEPMASS=312.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G02_GG2_01_17946.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160281-01!9,10-Dimethoxy-6aH-benzo[4,5][1,3]oxazino[2,3-a]isoindole-5,11-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=C2[C@H]3OC(=O)C4=C(C=CC=C4)[N@@]3C(=O)C2=C1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078717 SCANS=2074 95.565704 140.0 97.76712 128.0 97.826172 152.0 98.793137 104.0 99.11808 164.0 101.277428 136.0 102.59362 164.0 104.733505 152.0 105.033142 176.0 106.223648 116.0 107.049866 84.0 108.019913 188.0 109.030579 216.0 110.025307 160.0 110.658585 208.0 110.910172 112.0 111.010803 212.0 114.779137 128.0 114.95192 196.0 115.530937 196.0 118.027992 156.0 120.021606 208.0 120.403191 124.0 121.028175 448.0 121.050499 72.0 121.068024 128.0 121.190689 108.0 122.03846 168.0 123.661522 180.0 132.043533 208.0 134.612717 200.0 135.005569 116.0 135.045242 256.0 135.445312 128.0 136.250275 224.0 137.02092 304.0 137.059952 156.0 137.715485 72.0 139.057068 200.0 140.063416 124.0 145.029648 204.0 146.024017 356.0 146.690613 56.0 147.279388 72.0 149.024551 284.0 149.096512 80.0 149.400452 76.0 150.02919 580.0 150.778107 120.0 151.039886 388.0 151.169388 148.0 153.061981 184.0 153.655991 200.0 154.624634 200.0 156.498825 40.0 156.982239 264.0 157.057053 132.0 157.986298 120.0 158.973495 156.0 159.224548 96.0 160.288651 144.0 162.607666 132.0 163.038376 960.0 163.471725 244.0 165.022583 188.0 165.054749 848.0 165.708496 148.0 165.839188 56.0 166.030228 148.0 166.059067 180.0 167.074707 612.0 168.050766 140.0 168.083847 336.0 168.48967 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172.0 314.303986 84.0 383.910461 68.0 386.179535 60.0 402.066711 148.0 502.819733 108.0 520.868713 20.0 564.557983 68.0 587.022522 108.0 698.456482 128.0 864.479736 60.0 908.661926 60.0 1029.68103 176.0 1183.529663 116.0 1209.179565 224.0 1228.635864 144.0 1298.048706 200.0 1368.764893 268.0 1446.870361 200.0 1470.007202 152.0 1491.689819 72.0 1494.104492 140.0 1501.229248 128.0 END IONS BEGIN IONS PEPMASS=382.129 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G02_GG2_01_17946.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160329-01!4-Hydroxy-3-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-chromen-2-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C2C(N(C)CCC2=CC3=C1OCO3)C4=C(O)C5=CC=CC=C5OC4=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078718 SCANS=1622 94.959839 124.0 94.985054 192.0 95.018036 136.0 95.142242 188.0 95.159714 44.0 95.196609 132.0 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1503.473145 116.0 1503.835815 168.0 1504.190918 212.0 END IONS BEGIN IONS PEPMASS=302.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G02_GG2_01_17946.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160190-01!HELIOCURASSAVICINE N-OXYDE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)C(O)(C(C)O)C(=O)OC[C@@H]1CC[N+]2([O-])CCCC12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078722 SCANS=1270 94.971191 168.0 95.378944 220.0 95.709671 152.0 95.770042 156.0 96.080353 444.0 96.390434 192.0 96.628975 148.0 96.70388 256.0 96.760101 160.0 96.779678 204.0 96.946182 144.0 97.087135 532.0 97.167747 268.0 97.336548 180.0 97.759186 184.0 97.979713 56.0 98.054588 140.0 98.091599 180.0 98.571632 172.0 98.636848 52.0 98.66848 92.0 98.903885 236.0 99.060318 160.0 99.772743 96.0 100.07074 164.0 100.931137 184.0 101.181236 120.0 101.33345 148.0 101.834946 32.0 101.85704 152.0 101.875122 172.0 101.963531 172.0 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1457.960449 52.0 1458.089722 160.0 1459.625244 132.0 1470.763428 204.0 1475.323853 36.0 1477.970093 108.0 1479.033813 156.0 END IONS BEGIN IONS PEPMASS=221.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G02_GG2_01_17946.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160199-01!PRECOCENE II M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2=C(C=CC(C)(C)O2)C=C1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078724 SCANS=2250 95.050774 160.0 96.36116 208.0 96.59967 208.0 96.799301 148.0 98.862366 108.0 99.036591 188.0 99.189156 84.0 99.357719 48.0 99.512527 164.0 100.001541 128.0 100.041351 212.0 102.708534 204.0 103.053787 748.0 103.104263 132.0 104.057045 360.0 105.068375 352.0 106.045341 140.0 106.983955 248.0 107.012779 224.0 107.048157 644.0 107.330086 200.0 108.051537 204.0 108.088158 164.0 109.023392 140.0 109.07119 180.0 109.177231 112.0 109.451912 152.0 110.03154 144.0 110.050331 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136.0 1466.696899 140.0 1474.619507 140.0 1475.689697 144.0 1481.184448 176.0 1494.034912 180.0 1500.511719 216.0 END IONS BEGIN IONS PEPMASS=243.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H02_GH2_01_17958.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00094931-03!2-Hydroxy-3-prenylnaphthoquinone M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(C)=CCC/1=C(O)/C(=O)C2=C(C=CC=C2)C1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078725 SCANS=2435 95.728508 140.0 97.151421 124.0 101.90464 284.0 101.948845 172.0 102.04332 120.0 102.71595 104.0 103.052917 2164.0 103.077339 160.0 103.255234 52.0 103.340195 44.0 103.465675 44.0 103.489975 56.0 103.560852 84.0 104.053619 164.0 104.824509 56.0 104.952927 160.0 105.033287 2912.0 106.035568 452.0 106.804283 200.0 107.043556 200.0 107.862083 36.0 107.965469 216.0 108.50798 176.0 108.738235 132.0 109.093422 148.0 109.162033 60.0 109.25563 224.0 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40.0 427.299408 44.0 435.226929 112.0 449.146729 40.0 454.023376 88.0 455.152161 100.0 461.64209 148.0 462.942993 140.0 463.979919 92.0 475.549377 32.0 482.335602 88.0 486.444458 76.0 491.417511 136.0 493.466858 80.0 495.972473 56.0 507.223267 60.0 508.761932 40.0 519.085266 72.0 531.02478 48.0 540.519592 104.0 548.517151 80.0 563.776062 100.0 565.34137 84.0 578.803711 52.0 602.074646 108.0 659.884033 68.0 661.976807 56.0 704.676025 92.0 707.336121 92.0 708.125061 100.0 723.6427 72.0 770.757141 36.0 823.4245 76.0 845.119873 56.0 870.570496 108.0 901.632263 44.0 905.383362 28.0 934.564514 28.0 947.146729 40.0 958.136658 152.0 969.425476 80.0 969.803528 244.0 972.600891 132.0 976.484253 96.0 980.998535 96.0 1007.898743 228.0 1009.53595 200.0 1037.251343 172.0 1054.171875 56.0 1065.290161 132.0 1076.858521 88.0 1097.293091 132.0 1110.432495 112.0 1110.492188 48.0 1123.670044 120.0 1134.041748 52.0 1136.878784 60.0 1147.607788 112.0 1149.779907 84.0 1162.224487 104.0 1163.330688 160.0 1166.958618 220.0 1171.102905 72.0 1171.709106 144.0 1173.672119 64.0 1174.968018 88.0 1195.964722 180.0 1215.162231 128.0 1215.974121 148.0 1250.789917 56.0 1267.889404 56.0 1283.835327 116.0 1288.446411 144.0 1290.597778 176.0 1300.806885 84.0 1304.578247 108.0 1320.375366 132.0 1321.193848 212.0 1322.546997 200.0 1326.378784 44.0 1326.603516 136.0 1334.262451 76.0 1343.708374 88.0 1350.823975 188.0 1352.5802 152.0 1354.125122 148.0 1364.868652 144.0 1369.843872 168.0 1370.838501 44.0 1380.804932 76.0 1381.300415 124.0 1382.75061 180.0 1383.446411 52.0 1385.112549 112.0 1385.231079 112.0 1397.510498 52.0 1403.90918 96.0 1407.550781 64.0 1411.608398 136.0 1419.433594 148.0 1422.622192 144.0 1424.131592 212.0 1442.282959 192.0 1447.783325 88.0 1450.700439 228.0 1452.94519 184.0 1460.0625 148.0 1475.771118 260.0 1502.460449 212.0 END IONS BEGIN IONS PEPMASS=253.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H02_GH2_01_17958.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160304-01!4-(4-Methyl-pent-3-enyl)-cyclohex-4-ene-1,2-dicarboxylic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C\C(C)=C\CCC1=CC[C@@H]([C@@H](C1)C(O)=O)C(O)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078730 SCANS=2116 95.078827 148.0 96.089256 124.0 96.126328 148.0 96.718506 228.0 97.063759 420.0 97.672134 216.0 98.1231 148.0 98.559296 140.0 101.465263 76.0 102.355354 228.0 102.375488 196.0 102.389587 120.0 102.861397 204.0 103.053535 144.0 103.073456 144.0 103.87925 148.0 104.059875 132.0 104.206108 120.0 105.069786 2456.0 105.134644 48.0 105.443024 68.0 106.072945 648.0 106.329254 156.0 106.49408 64.0 106.837364 164.0 106.956718 52.0 107.047684 176.0 107.085884 540.0 107.346107 40.0 108.050446 160.0 108.087685 172.0 109.065872 292.0 109.366096 56.0 110.06424 204.0 110.524345 168.0 111.044853 224.0 111.082642 232.0 112.048668 160.0 112.202515 108.0 112.808403 160.0 112.854912 160.0 113.64283 88.0 114.3377 168.0 114.580452 96.0 115.045364 148.0 115.06031 132.0 115.566841 172.0 117.03714 96.0 117.069847 332.0 117.72934 180.0 118.06813 172.0 119.050354 200.0 119.084946 3176.0 119.452446 52.0 119.482903 48.0 119.65184 128.0 119.72451 76.0 120.053581 188.0 120.084114 140.0 120.763374 36.0 121.034744 160.0 121.083885 200.0 121.101196 560.0 123.076286 184.0 124.64576 132.0 125.058998 604.0 126.057358 176.0 126.300003 204.0 126.82843 96.0 128.064224 176.0 128.082245 180.0 129.066544 324.0 130.074402 308.0 130.326492 192.0 131.085007 456.0 132.052185 164.0 132.092239 156.0 132.285583 64.0 132.450455 60.0 132.959442 80.0 133.063538 368.0 133.100632 2048.0 133.223511 44.0 133.267151 40.0 134.107117 96.0 134.520004 36.0 135.123184 128.0 135.971283 180.0 137.058304 828.0 137.094559 180.0 137.458344 48.0 137.509689 184.0 138.077423 136.0 139.074051 280.0 141.065964 180.0 141.586502 176.0 143.085159 360.0 143.117294 152.0 144.088898 132.0 145.072495 152.0 145.099335 684.0 146.105316 356.0 146.129211 164.0 147.078094 240.0 147.114822 440.0 148.637283 84.0 149.091385 188.0 150.328506 164.0 150.428574 56.0 151.074402 692.0 151.433548 192.0 151.950775 80.0 152.075928 148.0 152.387802 60.0 153.007584 52.0 153.157791 80.0 153.280975 108.0 153.436264 116.0 155.620926 68.0 155.638306 132.0 156.093842 208.0 157.089279 180.0 159.076981 132.0 159.115372 604.0 160.114639 156.0 160.795349 216.0 161.057938 96.0 161.097519 284.0 161.1315 6160.0 161.272705 52.0 161.368774 72.0 161.391525 64.0 162.135437 660.0 162.163635 72.0 162.945221 40.0 163.135818 148.0 163.390137 40.0 163.457306 80.0 164.404251 52.0 165.047989 88.0 165.088028 192.0 165.110611 220.0 165.521362 72.0 166.187805 100.0 167.063889 164.0 167.316101 168.0 169.10498 188.0 171.118408 524.0 172.118011 248.0 173.137878 196.0 177.907867 72.0 179.144455 172.0 180.166199 32.0 188.917694 124.0 189.126862 944.0 190.132339 40.0 190.331909 56.0 191.627411 88.0 192.416199 84.0 199.096481 60.0 203.087311 164.0 204.078415 240.0 207.135498 916.0 208.140762 152.0 209.150696 172.0 214.579605 76.0 217.129578 228.0 217.384705 52.0 217.466873 76.0 220.033783 68.0 221.124542 168.0 224.126877 132.0 226.78064 84.0 235.128525 168.0 235.156006 212.0 244.927597 180.0 260.142487 48.0 273.023224 136.0 286.96991 52.0 297.009277 184.0 307.127045 120.0 310.986389 72.0 568.194458 72.0 726.05481 128.0 779.685425 60.0 828.56781 44.0 904.216858 156.0 940.330322 144.0 948.680603 140.0 949.458435 204.0 974.005249 176.0 985.380676 252.0 995.615906 96.0 1005.424377 208.0 1025.950439 228.0 1030.769165 192.0 1031.22937 212.0 1045.949951 248.0 1053.507568 140.0 1064.063843 96.0 1065.141846 176.0 1078.38855 244.0 1078.77417 128.0 1102.297485 152.0 1111.043945 292.0 1117.741211 172.0 1138.679199 152.0 1141.00415 132.0 1143.129639 112.0 1154.685913 40.0 1159.757202 176.0 1160.997925 64.0 1171.240356 140.0 1176.58667 196.0 1193.950073 88.0 1201.113159 140.0 1212.036499 156.0 1224.248535 144.0 1231.487793 196.0 1236.78772 144.0 1239.526001 168.0 1244.85022 108.0 1249.243042 220.0 1249.468262 252.0 1283.202148 172.0 1298.225342 156.0 1302.718384 100.0 1312.888672 196.0 1322.859619 100.0 1325.901733 208.0 1344.986938 156.0 1346.724731 160.0 1347.718262 104.0 1351.615601 208.0 1354.478149 204.0 1357.314331 204.0 1373.368774 184.0 1383.751465 172.0 1389.17627 184.0 1393.207275 56.0 1398.613403 148.0 1407.970459 116.0 1418.557861 244.0 1424.253296 188.0 1430.795532 212.0 1431.262329 148.0 1439.104004 124.0 1442.02002 144.0 1448.587769 172.0 1470.883423 232.0 1471.119995 60.0 1478.128662 124.0 1493.480103 196.0 END IONS BEGIN IONS PEPMASS=230.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H02_GH2_01_17958.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160208-01!6-Demethoxy-isomaculosidine M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=CC2=C1N(C)C3=C(C=CO3)C2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078732 SCANS=1775 94.986755 144.0 95.017365 220.0 95.131599 144.0 95.155167 168.0 95.289177 172.0 95.465393 164.0 95.473114 108.0 95.478065 148.0 95.541916 152.0 95.64505 176.0 95.699562 124.0 95.816422 160.0 95.890465 88.0 95.9431 48.0 95.962593 192.0 96.044502 140.0 96.190849 184.0 96.229439 160.0 96.245514 104.0 96.300194 184.0 96.385948 196.0 96.405693 116.0 96.438919 148.0 96.466286 168.0 96.481926 152.0 96.507339 44.0 96.630562 184.0 96.738197 176.0 96.81456 168.0 96.849808 116.0 96.887032 160.0 96.977173 180.0 97.028137 108.0 97.161499 92.0 97.218399 124.0 97.238022 124.0 97.270561 160.0 97.288223 224.0 97.4226 136.0 97.483513 224.0 97.501198 136.0 97.538544 160.0 97.625053 252.0 97.642746 140.0 97.684052 164.0 97.711594 164.0 97.850258 212.0 97.900558 164.0 97.926163 156.0 98.08773 184.0 98.135048 148.0 98.156738 56.0 98.219849 116.0 98.243523 116.0 98.281006 156.0 98.359947 140.0 98.37574 172.0 98.417198 92.0 98.433968 204.0 98.512001 244.0 98.55349 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1494.043335 140.0 1494.120239 72.0 1494.289551 156.0 1494.689697 92.0 1495.359131 152.0 1495.643921 88.0 1495.76709 188.0 1496.16748 76.0 1496.44458 196.0 1497.615112 72.0 1497.746094 228.0 1498.200562 196.0 1498.647339 188.0 1499.017212 196.0 1500.003784 140.0 1500.851807 112.0 1501.325684 160.0 1501.50647 172.0 1501.75415 144.0 1501.916138 100.0 1502.263184 108.0 1503.3125 160.0 1503.48999 132.0 1503.682983 168.0 1503.783325 188.0 1503.891357 124.0 END IONS BEGIN IONS PEPMASS=240.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H02_GH2_01_17958.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160263-01!2-(3-Methyl-5-oxo-2,5-dihydro-furan-2-ylmethyl)-quinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1=CC(=O)OC1CC2=CC=C3C=CC=CC3=N2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078733 SCANS=1423 94.964981 152.0 95.040642 152.0 95.306656 84.0 95.573036 164.0 95.602226 148.0 95.667877 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1217.843872 200.0 1222.571289 116.0 1253.311401 180.0 1266.018677 248.0 1278.15686 120.0 1302.484741 188.0 1349.261353 224.0 1367.790771 40.0 1369.219116 124.0 1374.4823 224.0 1376.357056 216.0 1383.128662 208.0 1388.084839 212.0 1389.434692 132.0 1395.197388 164.0 1407.057251 112.0 1424.783447 56.0 1425.023804 172.0 1439.908081 160.0 1441.018433 156.0 1445.078247 192.0 1462.364136 88.0 1466.118652 184.0 1478.803589 172.0 1503.8125 160.0 END IONS BEGIN IONS PEPMASS=351.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A03_GA3_01_17876.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160269-01!3,4-Dihydroxy-2-hydroxymethyl-3,4,4a,12a-tetrahydro-2H-1,5-dioxa-12-thia-naphthacene-6,11-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC[C@H]1O[C@H]2SC3=C(O[C@@H]2[C@@H](O)[C@@H]1O)C(=O)C4=C(C=CC=C4)C3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078736 SCANS=1657 97.030815 176.0 97.901642 168.0 98.155838 92.0 100.047905 144.0 101.005722 184.0 101.492348 152.0 103.056213 132.0 104.036407 208.0 105.033348 332.0 107.089233 252.0 107.206665 176.0 109.028877 140.0 112.770805 92.0 113.999954 224.0 115.055565 224.0 116.059761 64.0 117.067505 124.0 118.064476 156.0 118.668587 232.0 118.750984 168.0 119.13517 124.0 119.966431 108.0 121.008713 468.0 121.157394 188.0 122.011063 140.0 123.019989 100.0 127.054604 156.0 127.654274 192.0 128.045837 244.0 128.063858 164.0 129.031876 172.0 129.074844 200.0 130.098877 124.0 130.180618 76.0 131.047424 328.0 131.181671 96.0 131.421112 192.0 131.466751 76.0 131.701904 164.0 132.049301 104.0 133.007355 296.0 133.024551 260.0 133.733292 208.0 133.929001 192.0 134.011917 140.0 134.807953 212.0 134.828751 128.0 134.985947 28.0 136.974854 188.0 137.114655 144.0 137.513443 120.0 139.052368 128.0 139.292877 224.0 139.485565 216.0 139.631332 100.0 140.989212 292.0 143.04837 140.0 144.046997 104.0 145.01123 156.0 145.028 148.0 145.049576 112.0 145.839233 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243.013153 288.0 244.017303 136.0 245.020798 328.0 245.066132 156.0 245.961121 76.0 248.204163 132.0 249.02948 220.0 255.007126 184.0 257.005829 136.0 257.018951 92.0 260.538147 88.0 262.969177 160.0 274.017212 192.0 285.017792 324.0 285.585144 36.0 287.491943 56.0 287.566193 44.0 288.505188 56.0 295.753906 76.0 306.908936 164.0 328.28241 180.0 350.18161 124.0 353.040253 140.0 353.451691 20.0 387.956116 20.0 429.201569 80.0 600.160706 128.0 660.206848 44.0 807.644409 108.0 944.186951 180.0 966.009216 68.0 1065.351074 220.0 1092.466797 68.0 1149.541626 148.0 1152.593628 216.0 1154.405151 240.0 1155.480591 140.0 1200.4104 144.0 1272.420288 136.0 1308.624878 140.0 1350.664307 196.0 1372.622559 112.0 1375.617798 160.0 1375.698975 120.0 1387.142212 228.0 1396.058838 140.0 1446.908569 164.0 1465.165039 140.0 1471.029175 160.0 1493.025879 192.0 END IONS BEGIN IONS PEPMASS=375.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A03_GA3_01_17876.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160267-01!7-Hydroxy-2-phenoxy-3-(2-carboxybenzyl)chromone M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C1=C(C=CC=C1)C2=C(OC3=CC=CC=C3)C(=O)C4=C(O2)C=C(O)C=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078737 SCANS=2053 95.048622 640.0 95.119606 36.0 95.226395 260.0 95.617165 132.0 95.821518 160.0 95.854736 116.0 96.052528 152.0 96.110161 116.0 96.491249 64.0 96.741402 152.0 97.031334 184.0 97.718704 176.0 98.086952 100.0 98.242729 172.0 98.361122 196.0 98.629745 116.0 99.279114 148.0 99.310844 248.0 99.362419 32.0 99.793381 188.0 99.833145 192.0 100.061958 112.0 100.432594 160.0 101.037842 104.0 101.53257 160.0 101.861725 156.0 102.010201 184.0 102.042587 140.0 102.598221 140.0 102.971497 180.0 103.155357 156.0 103.363663 120.0 103.634979 84.0 104.027542 216.0 104.247749 152.0 104.54464 48.0 104.78083 160.0 105.032578 172.0 105.131523 144.0 105.448059 104.0 105.810104 172.0 106.260971 96.0 106.733353 120.0 106.848534 164.0 107.017288 160.0 107.077003 156.0 107.122314 184.0 107.223274 180.0 107.710182 132.0 108.001617 156.0 108.01992 132.0 108.051262 164.0 108.198196 140.0 108.225105 32.0 108.27066 84.0 108.828445 168.0 109.027855 104.0 109.287773 240.0 109.639671 96.0 110.071472 128.0 110.80349 68.0 111.447578 208.0 111.651474 172.0 112.091423 132.0 113.056435 164.0 113.276627 120.0 113.516106 216.0 113.594574 196.0 113.834396 156.0 113.877747 136.0 114.125488 80.0 114.199921 256.0 114.357361 224.0 114.811134 140.0 115.055801 660.0 115.092796 144.0 116.055611 140.0 116.154251 172.0 116.227196 152.0 116.373138 40.0 116.411789 60.0 116.525627 60.0 116.577194 212.0 116.749161 124.0 116.766365 204.0 117.037498 176.0 117.171028 132.0 117.824692 136.0 117.934898 64.0 118.118683 48.0 118.488846 224.0 118.768478 220.0 118.950737 144.0 119.565811 152.0 119.912079 172.0 120.027618 204.0 120.459724 228.0 121.030144 328.0 121.133446 228.0 121.262711 124.0 121.417328 128.0 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1415.048706 112.0 1421.962402 236.0 1430.836792 160.0 1432.154541 152.0 1432.998291 236.0 1435.18396 128.0 1439.303467 156.0 1444.495361 40.0 1446.000977 120.0 1449.196533 68.0 1451.257935 124.0 1452.076904 180.0 1459.93689 244.0 1461.94519 76.0 1465.074341 268.0 1468.67981 180.0 1469.51123 180.0 1471.7323 208.0 1474.375122 88.0 1477.82373 148.0 1479.890137 88.0 1482.425415 124.0 1482.946533 164.0 1483.253052 64.0 1488.300903 144.0 1488.554321 44.0 1488.85376 148.0 1492.665161 116.0 1493.426514 184.0 1498.64563 136.0 1501.466797 172.0 1503.866089 212.0 END IONS BEGIN IONS PEPMASS=211.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A03_GA3_01_17876.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160335-01!4,7,7-Trimethyl-2,3-dioxo-bicyclo[2.2.1]heptane-1-carboxylic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1(C)C2(C)CC[C@@]1(C(O)=O)C(=O)C2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 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1447.105835 128.0 1448.697144 140.0 1449.99939 164.0 1451.394165 136.0 1453.631714 148.0 1457.344604 200.0 1459.191406 112.0 1459.761719 164.0 1460.978516 168.0 1461.861084 108.0 1462.355713 232.0 1463.025635 136.0 1463.111572 68.0 1466.407471 160.0 1467.306885 176.0 1467.91687 212.0 1468.915894 156.0 1471.525757 152.0 1474.886841 156.0 1476.920654 136.0 1477.777466 160.0 1486.550537 184.0 1486.941895 148.0 1488.945557 144.0 1491.411743 124.0 1495.464966 132.0 1498.190674 108.0 1499.469727 160.0 1500.317627 152.0 1500.64917 52.0 1501.06543 124.0 1501.898315 100.0 1503.549316 216.0 1503.657349 128.0 END IONS BEGIN IONS PEPMASS=208.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A03_GA3_01_17876.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160341-01!7,8-Dimethoxy-benzo[d][1,2]oxazin-1-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C2=C(C=C1)C=NOC2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 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48.0 396.925232 60.0 397.623413 108.0 398.151428 80.0 398.192902 128.0 398.55661 136.0 398.874542 116.0 400.044037 56.0 400.474091 76.0 400.952179 84.0 401.260864 112.0 401.422577 92.0 401.474426 84.0 402.899353 68.0 403.490814 76.0 405.01947 64.0 405.672607 72.0 405.744781 100.0 406.105682 108.0 406.542969 56.0 408.419189 56.0 408.918091 88.0 409.034821 68.0 409.48175 100.0 410.815918 56.0 416.828278 48.0 425.52829 44.0 427.954041 84.0 431.055847 64.0 433.28183 40.0 435.69632 56.0 436.527588 20.0 440.720917 136.0 443.047089 44.0 444.183105 104.0 449.496735 144.0 455.211304 108.0 460.304138 120.0 460.714172 108.0 465.927826 128.0 467.153015 100.0 467.828644 84.0 473.727539 56.0 475.07724 124.0 477.351562 48.0 483.625092 156.0 483.695129 60.0 485.088074 128.0 486.540131 72.0 493.36853 92.0 494.700104 104.0 495.328888 100.0 501.019409 124.0 501.616547 76.0 503.075226 96.0 505.005554 100.0 507.24881 72.0 509.9599 80.0 511.948395 68.0 515.552795 72.0 516.619873 48.0 520.399597 56.0 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785.752136 36.0 800.352661 168.0 801.535522 88.0 830.100159 232.0 832.395447 236.0 840.148193 56.0 842.116516 80.0 856.134094 56.0 857.695496 120.0 870.977905 216.0 877.073792 56.0 885.967102 56.0 888.967224 84.0 905.840088 76.0 911.726013 80.0 913.835999 204.0 916.202637 84.0 940.305847 80.0 944.772461 56.0 960.862244 40.0 961.078735 84.0 964.382019 184.0 970.398987 80.0 972.79364 112.0 978.089722 136.0 993.348938 176.0 994.46582 92.0 998.625122 164.0 1021.96814 56.0 1041.331177 112.0 1048.736694 144.0 1052.743042 96.0 1057.106445 156.0 1084.282471 208.0 1087.660278 104.0 1091.825684 164.0 1098.59021 116.0 1103.325073 72.0 1112.327759 196.0 1126.578125 104.0 1136.439697 104.0 1136.573364 252.0 1139.245972 160.0 1141.679077 120.0 1157.686279 132.0 1160.091431 172.0 1174.861938 212.0 1178.207153 180.0 1197.86792 120.0 1201.438721 184.0 1215.088257 76.0 1215.705811 148.0 1224.151978 132.0 1226.548584 180.0 1228.480103 132.0 1229.129028 128.0 1232.927734 164.0 1234.067139 160.0 1236.158569 84.0 1239.505737 148.0 1240.269531 212.0 1251.861816 168.0 1256.026978 184.0 1265.015259 84.0 1269.833496 176.0 1270.060425 204.0 1299.917725 208.0 1311.921753 156.0 1313.327881 148.0 1315.247192 136.0 1315.413208 148.0 1316.871704 144.0 1322.916626 164.0 1325.407959 128.0 1325.45874 252.0 1326.089233 172.0 1334.38623 172.0 1340.762695 184.0 1342.344482 148.0 1345.401611 136.0 1348.060181 160.0 1350.085205 172.0 1350.538574 152.0 1354.762207 196.0 1355.084595 96.0 1362.891113 108.0 1373.300415 116.0 1383.068237 128.0 1387.802002 216.0 1396.966431 196.0 1402.990967 144.0 1403.527832 148.0 1405.534302 112.0 1408.147095 132.0 1411.55481 220.0 1414.397705 160.0 1414.929199 140.0 1421.17981 136.0 1422.373047 132.0 1422.853516 176.0 1424.069946 128.0 1424.941284 224.0 1433.714966 64.0 1435.463867 184.0 1439.342285 128.0 1443.498291 148.0 1446.577515 160.0 1451.464233 184.0 1455.576904 140.0 1455.751465 144.0 1457.460571 140.0 1459.163086 60.0 1461.31543 36.0 1462.411255 176.0 1463.431274 160.0 1477.275269 228.0 1480.122314 136.0 1482.926147 116.0 1484.30603 156.0 1490.754028 204.0 1493.160278 196.0 1496.076416 168.0 1496.623047 124.0 1500.321167 36.0 1503.236694 204.0 END IONS BEGIN IONS PEPMASS=335.14 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-B03_GB3_01_17887.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160334-01!3-(4-Methoxy-benzylidene)-2,3,11,11a-tetrahydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@@]12CC3=C(CN1C(=O)\C(NC2=O)=C\C4=CC=C(OC)C=C4)C=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078750 SCANS=2174 95.035004 128.0 97.145935 212.0 98.030693 132.0 98.44693 164.0 99.248337 176.0 99.397102 144.0 99.959442 132.0 99.973373 176.0 100.296013 172.0 100.481468 72.0 100.689064 192.0 101.01886 124.0 101.702141 268.0 102.901917 132.0 103.054688 824.0 103.944305 124.0 104.046654 480.0 104.060669 304.0 104.93689 168.0 104.957275 196.0 105.060677 332.0 105.069992 496.0 106.044838 188.0 106.066536 188.0 106.180153 144.0 106.693481 140.0 106.913567 200.0 106.969139 120.0 107.306992 140.0 108.06498 192.0 108.240913 56.0 109.976822 76.0 110.497147 196.0 111.600349 136.0 112.128716 152.0 112.994469 176.0 114.392975 180.0 114.633644 176.0 114.976982 224.0 115.056778 836.0 115.24604 176.0 116.054428 464.0 116.890648 52.0 117.057968 1076.0 117.215797 64.0 117.45079 60.0 117.560303 184.0 118.005783 200.0 118.040382 204.0 118.056595 96.0 118.939468 92.0 119.071907 288.0 119.089287 48.0 119.624184 168.0 119.669899 212.0 119.778786 92.0 120.669159 164.0 120.828812 204.0 121.065842 5052.0 121.207588 92.0 121.242653 48.0 121.323746 64.0 121.341286 80.0 122.069115 968.0 122.233032 76.0 122.486214 84.0 122.913406 88.0 123.004395 84.0 123.130249 100.0 123.242905 108.0 124.021881 88.0 124.405624 180.0 124.927849 132.0 125.228348 180.0 125.290718 152.0 126.038139 212.0 126.485413 52.0 126.884163 80.0 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1503.207642 132.0 END IONS BEGIN IONS PEPMASS=429.203 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C03_GC3_01_17899.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160292-01!ELEGANTISSINE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@]12C[C@]3([H])C(=CO[C@@H](C)[C@]3([H])CN1CC[C@]24C(=O)NC5=C(OC)C(OC)=CC=C45)C(=O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078751 SCANS=1531 95.011909 208.0 95.046829 92.0 95.073997 176.0 95.120575 156.0 95.149696 108.0 95.175949 100.0 95.220695 188.0 95.240967 148.0 95.287582 112.0 95.305069 128.0 95.328392 148.0 95.351707 220.0 95.448906 156.0 95.501411 172.0 95.532532 260.0 95.618149 224.0 95.631775 76.0 95.746635 252.0 95.805069 268.0 95.8265 204.0 95.925888 152.0 96.045258 148.0 96.077995 148.0 96.126343 172.0 96.245842 184.0 96.314194 120.0 96.327866 64.0 96.409927 108.0 96.427513 96.0 96.488182 216.0 96.507332 144.0 96.535034 128.0 96.628922 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1471.090698 68.0 1471.258667 136.0 1472.037354 124.0 1472.458374 156.0 1472.762939 232.0 1472.900391 132.0 1473.259399 152.0 1473.312866 92.0 1474.244995 156.0 1474.489624 132.0 1474.611938 144.0 1475.605591 132.0 1476.86731 196.0 1477.280396 32.0 1477.854126 132.0 1478.994385 124.0 1479.415405 148.0 1479.713989 148.0 1479.974243 164.0 1480.671143 72.0 1480.77063 68.0 1483.498413 128.0 1483.674805 164.0 1484.173096 252.0 1485.614868 152.0 1485.952515 140.0 1486.136597 120.0 1486.36084 160.0 1486.520264 100.0 1487.210938 228.0 1487.809692 36.0 1487.917114 232.0 1488.946045 200.0 1489.514404 144.0 1489.90625 60.0 1490.552856 120.0 1492.018433 184.0 1492.327148 164.0 1492.496216 112.0 1495.288696 156.0 1496.758911 112.0 1497.105469 144.0 1498.553589 160.0 1499.416626 136.0 1501.120239 172.0 1502.084351 120.0 1502.246338 148.0 1502.593506 116.0 1503.17981 56.0 END IONS BEGIN IONS PEPMASS=351.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160223-01!3,16,17-trihydroxy-17-acetyl-androstane" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC(=O)[C@@]1(O)[C@H](O)CC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@]12C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078752 SCANS=1962 95.083015 152.0 96.726067 152.0 97.10421 196.0 97.359337 108.0 97.750526 52.0 98.047882 84.0 99.602997 148.0 101.060272 316.0 102.254242 200.0 105.019836 124.0 105.070084 636.0 105.751282 104.0 106.501694 144.0 106.945808 200.0 107.08429 880.0 107.564163 124.0 107.580673 124.0 108.147041 116.0 109.059647 120.0 109.100258 648.0 110.067932 136.0 110.270309 160.0 111.08506 144.0 113.540161 136.0 115.053001 168.0 115.902077 140.0 116.37394 164.0 116.575851 136.0 117.073769 172.0 117.797447 144.0 118.080597 168.0 118.849602 96.0 119.085854 1044.0 119.129662 124.0 119.481834 60.0 120.275032 204.0 120.716339 196.0 121.101532 192.0 123.118248 168.0 124.340279 200.0 127.525124 168.0 127.633034 192.0 127.936279 188.0 128.061386 160.0 128.945007 216.0 129.065918 176.0 129.25708 184.0 130.002594 84.0 130.077805 160.0 131.08728 344.0 131.205795 232.0 131.828903 268.0 133.065399 228.0 133.101837 448.0 134.108582 164.0 135.072968 160.0 135.11705 420.0 135.302048 92.0 136.120758 192.0 137.053238 96.0 137.085846 164.0 138.689072 80.0 138.862579 132.0 140.174347 108.0 141.068512 164.0 141.319504 168.0 141.541992 156.0 142.075256 168.0 143.086151 312.0 144.065414 140.0 144.091858 284.0 145.102112 732.0 145.343887 52.0 146.524384 188.0 147.118713 1156.0 148.123581 220.0 148.14296 52.0 148.344086 204.0 149.092972 176.0 149.134064 404.0 149.877609 168.0 154.063202 140.0 154.349899 108.0 154.669037 156.0 155.092575 316.0 155.658218 184.0 156.091934 300.0 157.099121 608.0 157.124191 124.0 158.108994 124.0 159.081161 148.0 159.116257 1852.0 159.754623 112.0 159.913147 132.0 160.118774 160.0 160.351364 48.0 161.024979 184.0 161.103287 32.0 161.130615 1420.0 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1118.029541 156.0 1155.782837 180.0 1192.217529 84.0 1202.810059 172.0 1216.439575 120.0 1242.602417 152.0 1273.1521 156.0 1280.576782 128.0 1305.194092 156.0 1313.158691 116.0 1314.356201 188.0 1318.146973 172.0 1330.19104 204.0 1337.081299 204.0 1337.82373 184.0 1359.935059 128.0 1360.999512 76.0 1362.800781 60.0 1367.674561 212.0 1382.442261 192.0 1382.975098 220.0 1388.35376 148.0 1418.955078 136.0 1442.971558 216.0 1446.723877 216.0 1448.177612 52.0 1459.469482 124.0 1461.789429 148.0 1463.479248 144.0 1472.507812 160.0 1474.051025 180.0 1480.491943 124.0 1480.706299 64.0 END IONS BEGIN IONS PEPMASS=254.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160193-01!ANABASAMINE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CN1CCCCC1C2=CN=C(C=C2)C3=CN=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078753 SCANS=834 96.495155 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238.128983 204.0 253.821548 208.0 254.162628 1024.0 254.221237 72.0 255.159409 160.0 256.163818 124.0 257.963562 120.0 369.52597 84.0 396.843872 40.0 624.953369 68.0 1057.578125 144.0 1189.675293 36.0 1259.983765 96.0 1287.307983 164.0 1297.432007 144.0 1319.128906 148.0 1329.994019 276.0 1330.865234 192.0 1346.119751 140.0 1360.279053 132.0 1367.599976 128.0 1397.742188 188.0 1488.389038 216.0 END IONS BEGIN IONS PEPMASS=413.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00095464-02!LEOIDIN M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC(=O)C1=C(O)C(=C2OC(=O)C3=C(C)C(=C(O)C(=C3OC2=C1C)Cl)Cl)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078754 SCANS=2709 100.456894 152.0 101.110252 68.0 101.659348 120.0 103.370171 148.0 104.879105 52.0 109.373672 180.0 110.835533 88.0 111.742554 128.0 112.351395 172.0 112.560341 196.0 114.502831 148.0 114.927032 200.0 119.012337 128.0 123.21759 176.0 124.546707 168.0 124.788925 100.0 126.041542 168.0 128.148392 200.0 129.23439 196.0 130.693298 188.0 130.713776 192.0 131.055374 180.0 133.520676 56.0 133.87738 172.0 133.971817 156.0 135.079834 140.0 135.955627 120.0 138.0569 140.0 138.937576 140.0 140.138931 108.0 143.201889 116.0 145.999603 100.0 147.204483 32.0 148.455551 120.0 149.017029 508.0 149.994812 148.0 150.026215 148.0 150.677017 160.0 151.012573 164.0 152.061295 124.0 155.04657 196.0 156.051651 260.0 156.446289 152.0 157.970993 176.0 159.010818 156.0 159.151382 188.0 159.97348 116.0 162.510818 164.0 167.673721 80.0 170.016754 116.0 171.381912 176.0 178.02121 164.0 178.435776 144.0 179.0121 236.0 180.010452 144.0 180.039825 176.0 181.064087 120.0 182.897842 176.0 182.981277 164.0 184.343384 164.0 184.991684 440.0 186.990753 136.0 187.082733 156.0 187.990341 140.0 189.020508 160.0 190.720825 96.0 190.800537 92.0 191.004028 176.0 192.025879 116.0 195.252335 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285.275055 88.0 285.372528 68.0 286.931335 132.0 286.971771 120.0 289.031219 232.0 290.031128 56.0 290.641571 176.0 291.025085 116.0 292.010559 164.0 296.972351 1552.0 297.003143 308.0 297.9729 184.0 298.009827 160.0 298.119781 116.0 298.96759 652.0 299.020782 152.0 299.099945 44.0 299.78186 40.0 299.995544 124.0 300.96994 128.0 300.999542 112.0 301.030609 152.0 301.925629 108.0 301.991333 36.0 302.029388 188.0 302.922424 56.0 304.931396 136.0 305.098236 144.0 306.038757 144.0 306.985626 152.0 307.997437 152.0 308.479645 60.0 309.000702 200.0 309.543213 212.0 309.648285 84.0 309.972656 168.0 310.990417 124.0 312.403625 32.0 312.975647 144.0 313.202667 148.0 313.491547 224.0 314.990997 92.0 315.241821 188.0 316.363007 232.0 317.01825 152.0 318.018341 192.0 319.969849 168.0 320.978149 100.0 322.24881 120.0 322.363159 88.0 322.992371 112.0 323.978638 120.0 324.292084 100.0 324.582458 188.0 324.880127 124.0 324.964355 4828.0 325.045166 48.0 325.116943 68.0 325.260498 72.0 325.361023 28.0 325.468719 72.0 325.74884 72.0 325.827881 156.0 325.90332 216.0 325.934692 44.0 325.970673 1340.0 326.097382 48.0 326.338226 116.0 326.615112 96.0 326.744629 180.0 326.798584 44.0 326.874146 156.0 326.902924 56.0 326.961243 2916.0 327.090088 92.0 327.151276 56.0 327.205292 104.0 327.237671 108.0 327.525757 84.0 327.720306 96.0 327.96405 572.0 328.961243 232.0 329.390594 68.0 329.860352 92.0 330.160431 40.0 330.359344 108.0 332.1633 60.0 334.703613 168.0 336.994171 144.0 337.81308 144.0 337.981354 160.0 338.01062 100.0 338.96933 144.0 339.046936 48.0 342.976837 308.0 343.385071 36.0 343.979126 204.0 344.966583 140.0 345.024536 160.0 346.023773 168.0 347.557831 64.0 350.976044 192.0 351.707245 64.0 352.999115 608.0 353.993713 476.0 354.995422 144.0 355.9953 184.0 356.02771 100.0 370.000641 180.0 371.134705 96.0 371.173035 104.0 372.151154 152.0 380.991699 132.0 381.979187 168.0 382.992004 176.0 385.089569 20.0 395.010406 124.0 415.30246 96.0 416.306946 108.0 431.222809 88.0 890.512329 92.0 955.619995 88.0 1137.518677 108.0 1199.188477 220.0 1204.508179 192.0 1279.529419 56.0 1309.388794 224.0 1330.938232 20.0 1352.231567 196.0 1359.002563 88.0 1481.9198 20.0 1488.251221 220.0 1488.450928 136.0 END IONS BEGIN IONS PEPMASS=422.091 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160268-01!3-(4-Methyl-thiazol-2-yl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1=CSC(=N1)C2=COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)=CC=C3C2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078755 SCANS=1586 95.038254 76.0 95.475311 188.0 95.710938 220.0 95.775024 140.0 96.194252 116.0 96.284065 168.0 96.358292 112.0 96.485321 196.0 96.862999 136.0 97.049171 172.0 97.705139 96.0 98.136452 144.0 98.416618 96.0 98.509438 128.0 98.8871 84.0 98.974197 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137.087997 188.0 137.398102 132.0 137.428421 44.0 138.215836 132.0 138.297745 164.0 138.515488 112.0 138.71701 228.0 139.280167 216.0 139.609192 164.0 140.235428 196.0 140.268417 52.0 140.296707 132.0 140.541977 148.0 140.629303 124.0 140.709549 176.0 141.248337 132.0 141.305115 140.0 141.496811 120.0 142.053711 128.0 142.160477 184.0 142.336136 44.0 142.868515 180.0 143.411423 160.0 143.804947 260.0 143.845535 224.0 143.8694 88.0 144.003113 144.0 144.096268 112.0 145.326889 212.0 145.557312 48.0 145.578918 164.0 145.686996 176.0 146.685638 160.0 146.885788 144.0 147.058243 200.0 147.387924 176.0 147.4991 192.0 148.227554 240.0 148.249359 208.0 148.525742 124.0 148.734421 164.0 148.792679 116.0 148.94809 196.0 149.388062 180.0 149.507278 120.0 149.641159 196.0 149.684982 188.0 149.733688 168.0 149.772659 116.0 149.962708 204.0 150.66301 208.0 150.682556 180.0 150.860947 80.0 151.110397 180.0 151.137314 128.0 151.174011 80.0 151.205826 168.0 151.355148 136.0 151.428619 96.0 151.492294 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168.662079 112.0 168.760315 136.0 168.835297 160.0 168.915466 152.0 169.213074 156.0 169.617188 64.0 169.988052 156.0 170.325562 124.0 170.590607 120.0 170.907883 132.0 171.066635 192.0 172.307953 200.0 172.352371 108.0 172.39418 116.0 173.315247 216.0 174.309708 112.0 174.817215 156.0 175.049393 220.0 175.604904 172.0 175.742081 120.0 175.842361 188.0 175.884583 128.0 175.942657 164.0 176.055222 152.0 176.101089 220.0 176.185623 208.0 176.386444 152.0 176.513351 148.0 176.653519 180.0 176.740829 88.0 177.055832 124.0 177.546097 92.0 177.782196 96.0 178.164536 116.0 178.281448 176.0 178.765427 196.0 178.810669 92.0 178.965057 232.0 179.279373 56.0 180.117111 148.0 180.282761 128.0 180.518005 68.0 180.673126 148.0 180.772125 232.0 180.817612 224.0 180.876495 148.0 181.090698 152.0 181.353256 152.0 181.492661 116.0 181.774307 196.0 182.015884 220.0 182.147476 108.0 182.929962 180.0 183.013428 112.0 183.35553 204.0 183.649399 184.0 183.697952 148.0 183.783966 176.0 184.02449 112.0 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261.215515 108.0 261.328064 92.0 261.35968 100.0 261.447327 68.0 261.588837 116.0 261.625061 132.0 261.681396 56.0 261.720184 52.0 261.768494 100.0 261.813568 72.0 261.964935 44.0 262.035065 3432.0 262.075256 196.0 262.106689 156.0 262.157623 60.0 262.184326 80.0 262.225922 68.0 262.29361 156.0 262.330292 84.0 262.353912 80.0 262.397888 152.0 262.43869 64.0 262.496155 132.0 262.524414 116.0 262.55658 56.0 262.616943 84.0 262.672913 120.0 262.716919 92.0 262.751373 84.0 262.777344 76.0 262.803162 60.0 262.885406 104.0 262.914886 64.0 262.92038 96.0 262.985138 152.0 263.036163 516.0 263.090454 132.0 263.118408 112.0 263.316406 64.0 263.565155 88.0 263.603912 76.0 263.72348 48.0 263.759033 96.0 263.860535 100.0 263.933624 140.0 263.991821 48.0 264.027405 164.0 264.048615 136.0 264.059235 76.0 264.070679 124.0 264.143829 68.0 264.269989 112.0 264.354126 80.0 264.438263 68.0 264.490051 76.0 264.548309 80.0 264.703705 64.0 264.823547 124.0 264.92395 60.0 264.95636 104.0 264.983765 104.0 265.244751 72.0 265.36795 32.0 265.760376 88.0 266.010284 80.0 266.611145 44.0 266.702148 56.0 266.913452 40.0 267.417664 80.0 269.102966 36.0 269.968872 48.0 270.94751 48.0 271.714661 96.0 272.13147 112.0 272.216827 120.0 272.331787 112.0 272.384338 88.0 272.860809 60.0 272.998932 60.0 274.10495 88.0 274.2005 52.0 274.602722 72.0 275.097656 76.0 275.550079 92.0 276.194702 112.0 277.247528 124.0 279.568787 124.0 279.698608 68.0 279.748535 40.0 280.061676 80.0 285.325195 88.0 290.902618 124.0 291.116516 148.0 293.638214 72.0 295.537506 44.0 296.311279 44.0 297.85495 136.0 299.764374 48.0 314.348145 92.0 327.644348 40.0 331.227814 224.0 332.99054 76.0 337.180206 108.0 341.131378 76.0 342.139313 76.0 347.394257 44.0 348.983765 64.0 360.249573 160.0 360.937408 108.0 361.277802 128.0 369.437744 80.0 371.153534 108.0 399.687469 140.0 406.853546 68.0 406.925812 72.0 422.239227 212.0 426.819733 140.0 436.611969 88.0 458.943939 104.0 465.38324 52.0 493.974884 56.0 494.112 136.0 494.939667 108.0 508.388336 88.0 515.449097 56.0 519.9776 120.0 525.310181 72.0 559.302185 100.0 572.520935 56.0 591.853882 76.0 604.519531 88.0 614.942993 68.0 627.572815 68.0 635.841492 44.0 649.032837 60.0 699.342102 104.0 706.931091 132.0 737.99939 72.0 752.571533 96.0 771.357605 36.0 776.492676 88.0 851.447998 120.0 863.903748 80.0 865.308289 44.0 885.914612 52.0 945.494507 60.0 1014.207031 28.0 1067.698486 76.0 1107.034912 20.0 1140.257935 144.0 1161.824585 80.0 1218.792114 112.0 1336.40271 96.0 1342.236938 40.0 1351.46936 280.0 1386.061401 48.0 1411.869751 80.0 1425.640869 216.0 1437.418091 132.0 1449.736328 184.0 1451.904419 76.0 1461.734253 232.0 1477.133789 20.0 1485.272339 104.0 1489.678345 116.0 END IONS BEGIN IONS PEPMASS=223.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160264-01!6,7-Dimethoxy-quinazoline-2,4-diol" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=O=C1NC(NC2=C1C=C(OC)C(OC)=C2)=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078756 SCANS=1367 95.017654 224.0 95.85125 212.0 96.151558 272.0 96.945526 180.0 97.721123 208.0 97.835274 60.0 98.278709 212.0 101.208496 140.0 101.657501 28.0 102.029076 168.0 102.604561 144.0 103.554558 236.0 103.949867 160.0 103.966103 164.0 104.873161 108.0 106.021736 64.0 107.032394 160.0 108.047066 168.0 109.723808 208.0 110.03566 208.0 110.44632 156.0 114.362495 172.0 114.513664 168.0 114.569038 112.0 114.711815 148.0 116.039383 184.0 118.06559 180.0 118.55484 132.0 119.71051 128.0 120.009483 748.0 120.74054 88.0 121.103836 56.0 121.726662 176.0 121.996902 168.0 122.022057 324.0 123.045525 48.0 123.788429 60.0 124.072029 148.0 125.059128 660.0 125.149559 44.0 125.407967 60.0 125.981422 152.0 126.032806 136.0 126.075264 196.0 126.26976 44.0 134.025009 184.0 134.048004 212.0 135.032166 524.0 135.716919 116.0 136.036194 228.0 137.018448 76.0 138.005676 116.0 138.068802 324.0 138.917038 132.0 141.635361 208.0 144.010635 184.0 145.925293 108.0 146.635391 104.0 147.033829 116.0 149.023773 148.0 149.045639 212.0 149.916779 112.0 150.021576 220.0 150.05632 956.0 150.104477 32.0 150.219864 160.0 151.053818 184.0 151.24292 56.0 151.490234 44.0 151.656845 168.0 151.725494 228.0 152.071091 1568.0 153.079285 120.0 153.266495 52.0 154.073257 156.0 154.181976 108.0 159.033646 132.0 160.021561 144.0 161.0112 220.0 161.038452 252.0 161.060516 188.0 161.938171 140.0 162.021118 344.0 163.028168 340.0 165.042801 140.0 166.46492 40.0 167.514252 68.0 168.639236 124.0 177.027145 132.0 177.071686 208.0 179.04805 152.0 179.072021 136.0 180.066513 204.0 184.643753 20.0 189.154922 236.0 190.015289 684.0 191.045227 176.0 205.022095 176.0 205.060425 540.0 206.04364 1952.0 206.867172 60.0 207.035431 312.0 207.051315 388.0 207.956375 96.0 208.052338 172.0 208.108521 172.0 208.671631 76.0 209.051315 132.0 209.255676 44.0 209.347809 76.0 209.627228 56.0 210.354019 48.0 210.582123 48.0 211.617355 88.0 214.388428 80.0 215.269394 84.0 221.048615 156.0 223.073395 192.0 528.573486 20.0 597.799133 20.0 994.54303 252.0 1048.699341 116.0 1084.978149 200.0 1159.610229 36.0 1160.640625 88.0 1221.986572 112.0 1232.144409 44.0 1257.04895 136.0 1289.73938 224.0 1293.716553 176.0 1318.372559 244.0 1338.720825 48.0 1343.90332 136.0 1408.913452 216.0 1413.930542 180.0 1441.219727 168.0 1450.846558 152.0 1452.848633 160.0 1465.217407 184.0 1470.448242 156.0 1476.192993 120.0 1477.577393 164.0 1485.17627 156.0 1492.956177 180.0 END IONS BEGIN IONS PEPMASS=261.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160195-01!2-(5-Hydroxymethyl-8-methyl-3-oxa-bicyclo[3.3.1]non-7-en-2-yl)-phenol M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1=CC[C@@]2(CO)COC(C1C2)C3=CC=CC=C3O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078757 SCANS=2004 95.568802 212.0 96.272476 152.0 97.612823 148.0 99.075333 168.0 99.865349 116.0 99.958855 200.0 100.642532 200.0 102.016884 188.0 103.051903 340.0 103.457237 132.0 104.171036 200.0 105.027985 128.0 105.069725 404.0 105.232056 128.0 105.546707 188.0 105.565109 120.0 106.052353 100.0 106.77092 160.0 106.894348 188.0 107.04953 5880.0 107.079628 156.0 107.09404 56.0 107.139359 56.0 107.516685 56.0 107.624023 96.0 108.054504 472.0 108.54686 56.0 108.727333 116.0 108.976517 108.0 109.057556 132.0 109.113686 44.0 110.107605 152.0 110.130577 80.0 111.898331 136.0 112.763184 156.0 114.666916 204.0 114.784164 204.0 115.054237 384.0 115.516708 176.0 116.057693 244.0 116.367493 260.0 117.074913 180.0 119.086212 196.0 119.555801 40.0 120.30558 192.0 121.029236 64.0 121.071518 376.0 121.105881 132.0 127.048683 156.0 129.072205 376.0 131.048935 536.0 131.088425 356.0 131.303833 96.0 132.000336 148.0 132.05426 248.0 132.091812 136.0 132.476379 72.0 133.058914 184.0 133.194351 204.0 134.06633 140.0 135.075821 180.0 138.223022 112.0 140.042404 144.0 141.049911 60.0 142.139313 176.0 143.086655 180.0 144.054764 360.0 145.064789 420.0 147.085754 200.0 149.055176 152.0 149.089203 172.0 152.06871 112.0 153.064331 128.0 154.070602 156.0 154.092834 204.0 155.060669 152.0 156.087692 180.0 157.068604 200.0 159.07785 192.0 159.377502 76.0 160.759888 116.0 160.99971 140.0 163.077148 152.0 165.073288 300.0 168.057999 132.0 169.063156 116.0 169.108261 252.0 171.082825 376.0 172.086182 164.0 173.061401 168.0 173.098068 176.0 180.940979 140.0 181.063019 176.0 181.096283 136.0 182.067139 132.0 183.082718 364.0 184.080521 284.0 185.100845 160.0 190.072784 164.0 190.784119 116.0 191.243484 92.0 192.0811 176.0 194.468948 112.0 195.080017 140.0 195.333069 80.0 196.090073 344.0 197.098145 156.0 200.916153 104.0 201.127777 172.0 206.009033 188.0 210.102707 140.0 224.911835 152.0 249.068909 132.0 302.588348 20.0 894.496399 84.0 943.789062 36.0 971.181335 76.0 1048.453125 216.0 1056.931641 192.0 1111.417725 212.0 1134.735107 188.0 1139.338867 164.0 1145.271851 112.0 1151.037842 132.0 1167.694824 176.0 1174.260132 220.0 1183.861938 148.0 1226.344238 152.0 1232.387451 180.0 1234.820068 164.0 1253.451172 212.0 1263.646729 164.0 1287.515869 152.0 1356.641479 168.0 1357.030029 60.0 1377.363037 168.0 1377.902344 84.0 1381.872437 160.0 1387.389771 168.0 1388.197998 156.0 1398.15979 20.0 1420.064697 128.0 1435.526611 128.0 1436.25061 124.0 1438.280273 20.0 1441.338867 184.0 1449.351685 152.0 1451.41333 156.0 1453.757324 112.0 1469.233154 160.0 1481.32666 120.0 1495.862671 132.0 END IONS BEGIN IONS PEPMASS=403.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160346-01!4-Methoxy-benzoic acid 4-(4-methoxy-phenyl)-2-oxo-2H-chromen-7-yl ester M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=C(C=C1)C(=O)OC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(OC)C=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078758 SCANS=2720 95.660271 132.0 101.490891 168.0 104.705963 88.0 106.425705 160.0 107.052902 184.0 113.076195 188.0 114.605118 152.0 119.336113 268.0 124.162788 224.0 125.05368 352.0 128.807175 36.0 129.11908 128.0 134.112411 124.0 134.814011 88.0 134.950577 48.0 135.04425 2956.0 135.927826 144.0 136.047485 180.0 136.610886 48.0 137.081177 160.0 154.993439 20.0 173.129486 188.0 183.145615 56.0 196.121048 236.0 231.977768 156.0 245.884766 112.0 278.641479 172.0 283.804688 224.0 284.257507 100.0 285.275146 160.0 310.096832 108.0 327.190979 136.0 340.363983 180.0 343.1492 168.0 354.823395 112.0 403.129181 124.0 405.257446 36.0 632.239075 164.0 741.09082 168.0 953.16095 184.0 957.664062 56.0 1027.600708 188.0 1107.453491 112.0 1164.744995 224.0 1230.494629 208.0 1243.12146 224.0 1305.668579 112.0 1312.473511 152.0 1352.363892 192.0 1375.369507 156.0 1390.119263 160.0 1404.5448 224.0 1405.193848 180.0 1407.865967 172.0 1415.942749 220.0 1421.35498 176.0 1464.088257 156.0 1465.596558 52.0 END IONS BEGIN IONS PEPMASS=290.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D03_GD3_01_17911.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160291-01!Tropan-3-yl-carboxylic acid (2-hydroxy-1-phenyl)-ethyl ester M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CN1[C@H]2CC[C@@H]1CC(C2)C(=O)OC(CO)C3=CC=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078759 SCANS=1366 95.085281 880.0 95.108353 84.0 95.16465 220.0 95.234558 192.0 95.769424 204.0 95.820068 144.0 95.987694 64.0 96.057899 144.0 96.081696 1540.0 96.106674 208.0 96.243301 116.0 96.368301 204.0 96.43335 220.0 96.503159 84.0 96.649849 224.0 96.847572 116.0 97.087433 360.0 97.114128 200.0 97.172981 148.0 97.319122 276.0 97.457664 128.0 97.788033 176.0 97.931755 160.0 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626.311218 168.0 629.208435 120.0 643.108276 104.0 655.355103 84.0 659.110474 164.0 662.195129 124.0 682.319946 100.0 692.872437 132.0 717.991211 76.0 737.29126 52.0 739.487 80.0 752.511536 108.0 761.871094 76.0 769.990051 84.0 848.489563 132.0 895.472839 96.0 940.221985 112.0 962.968689 56.0 978.309021 40.0 983.869751 132.0 998.632751 88.0 1002.951965 72.0 1059.911377 44.0 1068.071777 128.0 1166.962402 84.0 1216.885986 140.0 1287.061768 68.0 1330.992676 40.0 1347.029541 56.0 1367.987061 88.0 1408.952881 152.0 1434.889771 164.0 END IONS BEGIN IONS PEPMASS=354.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E03_GE3_01_17923.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160345-01!N-[2-(4-sec-Butyl-phenoxy)-4,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl]-acetamide" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CCC(C)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan 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1428.873169 164.0 1438.9646 160.0 1440.01416 84.0 1444.057617 152.0 1451.137085 184.0 1453.185669 112.0 1460.067627 128.0 1462.684937 224.0 1465.685547 128.0 1478.575562 164.0 1481.048462 96.0 1482.213013 72.0 1482.83374 164.0 1484.481934 188.0 1485.172119 52.0 1495.55249 168.0 1495.96814 184.0 1500.721558 168.0 END IONS BEGIN IONS PEPMASS=245.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E03_GE3_01_17923.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160288-01!2-Oxo-1(10),3,5-guaiatrien-12,8-olide" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@]12C=C3C(C)=CC(=O)C3=C(C)C[C@@H]1OC(=O)[C@H]2C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078765 SCANS=1936 95.222214 92.0 97.8405 68.0 98.14193 168.0 98.228706 144.0 98.829285 172.0 99.035164 168.0 99.154037 228.0 99.338432 176.0 99.624283 132.0 100.909714 164.0 101.049713 164.0 101.528442 136.0 101.668869 156.0 101.885719 136.0 103.055313 676.0 103.537689 152.0 103.841995 132.0 104.034454 148.0 104.059914 80.0 104.255844 208.0 104.351379 196.0 104.770615 80.0 105.069214 532.0 105.151917 140.0 106.068222 144.0 106.392334 64.0 106.688156 120.0 107.088226 364.0 107.706116 160.0 108.092712 172.0 108.492447 56.0 110.05072 168.0 110.163498 168.0 110.560753 140.0 111.220947 160.0 111.464561 64.0 111.735786 256.0 112.148514 172.0 112.256035 284.0 112.29821 108.0 112.397362 228.0 112.513443 112.0 113.084167 224.0 113.471817 140.0 113.656334 60.0 113.749718 128.0 114.153381 168.0 114.208679 92.0 114.779419 236.0 114.809273 192.0 115.054634 1088.0 115.488426 176.0 116.060966 524.0 116.173874 48.0 116.221069 148.0 116.657043 140.0 116.712936 204.0 116.822624 72.0 117.069656 1216.0 117.100288 48.0 117.238167 100.0 117.816422 144.0 118.07357 464.0 118.842628 172.0 119.05101 144.0 119.086617 960.0 119.283478 120.0 119.627174 64.0 119.927765 148.0 120.093475 100.0 120.669968 212.0 120.912766 236.0 121.064713 320.0 121.103889 212.0 121.464897 156.0 121.671173 200.0 121.783165 184.0 121.947952 156.0 122.509048 68.0 123.078056 180.0 123.139885 176.0 123.168602 104.0 123.517838 256.0 124.140182 236.0 125.527771 220.0 126.050102 44.0 126.235641 44.0 126.743759 72.0 127.054565 164.0 127.623611 172.0 127.799049 148.0 127.965607 92.0 128.061935 3740.0 128.136765 36.0 128.195358 52.0 128.213379 64.0 128.314819 48.0 128.371185 84.0 128.479446 92.0 128.761597 40.0 129.025955 208.0 129.069229 2204.0 129.125458 76.0 129.15033 124.0 129.759476 104.0 130.075653 604.0 130.097504 172.0 130.770325 60.0 130.797638 92.0 131.048279 432.0 131.085464 944.0 131.222626 100.0 131.53389 240.0 132.057465 200.0 132.089188 580.0 132.334015 132.0 132.42131 164.0 133.001099 156.0 133.065186 480.0 133.101395 496.0 133.180191 40.0 133.605453 64.0 133.750427 80.0 133.803375 76.0 134.065948 172.0 134.275742 72.0 134.310333 64.0 134.568787 132.0 134.649612 60.0 134.961578 72.0 135.081589 352.0 135.748856 224.0 136.087616 128.0 136.473312 196.0 136.589584 148.0 136.780396 76.0 136.801346 132.0 136.887482 232.0 137.668671 148.0 139.054596 160.0 139.143799 200.0 139.863129 144.0 140.067978 152.0 140.395203 128.0 140.548904 84.0 140.63858 144.0 140.985764 88.0 141.069931 3280.0 141.129944 60.0 141.165421 68.0 141.184341 108.0 141.212708 108.0 141.451691 236.0 141.503769 108.0 141.558228 112.0 141.598495 200.0 141.6577 52.0 141.714127 108.0 142.076614 1560.0 142.269516 144.0 142.882645 124.0 143.086334 2648.0 143.168274 52.0 143.468491 108.0 143.733231 44.0 143.852554 180.0 143.962387 76.0 144.059525 308.0 144.089005 264.0 144.165436 120.0 144.675858 148.0 144.72995 56.0 145.064789 1976.0 145.102219 416.0 145.132492 56.0 145.18045 60.0 145.312378 72.0 145.381958 148.0 145.432358 48.0 145.571594 64.0 145.819046 208.0 146.047455 108.0 146.072235 692.0 146.295288 40.0 146.497574 72.0 146.847076 92.0 147.042496 196.0 147.077301 468.0 147.112045 236.0 147.254959 72.0 148.116013 204.0 148.770737 128.0 148.916428 96.0 149.097595 216.0 150.352829 192.0 151.051605 172.0 151.14946 160.0 151.867249 200.0 152.063843 580.0 152.717072 184.0 153.069534 788.0 153.087677 204.0 153.221695 44.0 153.374481 116.0 154.074692 280.0 154.095062 144.0 155.056519 516.0 155.085022 832.0 155.382462 124.0 155.844254 164.0 156.058609 228.0 156.093338 2520.0 156.274384 192.0 157.062393 1016.0 157.099228 500.0 157.291153 160.0 157.440948 92.0 158.070236 476.0 158.104736 160.0 158.687057 84.0 158.944 144.0 159.078369 1932.0 159.116074 260.0 159.179626 64.0 159.241623 124.0 159.384811 36.0 159.414963 88.0 159.87767 56.0 160.087494 780.0 160.126907 188.0 160.255386 216.0 160.74202 68.0 161.062759 204.0 161.094116 1076.0 161.131516 552.0 162.10498 400.0 162.487839 200.0 162.561417 32.0 162.944824 92.0 163.069336 304.0 165.069534 520.0 165.188202 92.0 165.456894 76.0 166.075363 384.0 166.223251 56.0 166.914215 56.0 167.083862 168.0 167.761261 56.0 168.053909 232.0 168.089325 176.0 168.357269 104.0 168.452835 160.0 168.734512 160.0 168.889664 216.0 169.063873 924.0 169.100647 356.0 169.363327 52.0 169.529144 56.0 170.070099 296.0 170.094528 180.0 170.252914 44.0 170.312637 176.0 171.080002 5272.0 171.115891 940.0 171.282837 64.0 171.308899 36.0 171.470444 72.0 171.59816 32.0 171.733765 48.0 171.806793 68.0 172.085526 2412.0 172.119156 296.0 172.166992 36.0 172.247955 36.0 172.313263 64.0 172.375977 52.0 172.71846 144.0 172.811829 52.0 173.060089 160.0 173.09314 340.0 173.166031 108.0 173.265564 68.0 173.323212 84.0 173.414917 176.0 173.435898 76.0 173.459488 188.0 173.900131 52.0 174.069305 352.0 174.103424 372.0 174.449112 76.0 174.62265 136.0 174.751541 76.0 175.027908 56.0 175.075546 564.0 175.10965 468.0 176.082718 160.0 176.119705 124.0 177.066544 60.0 178.070419 152.0 179.087708 148.0 179.404785 40.0 180.665253 212.0 181.102066 220.0 181.211395 48.0 181.242722 64.0 181.425797 104.0 181.806671 120.0 182.100082 136.0 183.080536 928.0 183.110855 136.0 184.088257 1608.0 184.124512 144.0 184.1651 32.0 184.221817 36.0 185.091248 620.0 185.17392 36.0 185.344589 48.0 186.011749 128.0 186.055176 84.0 186.101181 340.0 186.131195 192.0 186.318604 60.0 186.400116 96.0 186.43544 68.0 187.077698 364.0 187.111588 196.0 187.169891 116.0 187.453186 132.0 187.71759 216.0 188.078537 132.0 188.08371 184.0 188.117157 128.0 188.618546 156.0 189.092545 188.0 189.127655 208.0 190.097473 136.0 190.34726 48.0 191.092133 196.0 192.097656 176.0 195.341446 36.0 196.972122 52.0 197.091949 148.0 198.10878 164.0 199.111603 956.0 199.620605 160.0 200.118103 508.0 202.09549 256.0 202.125458 124.0 203.86087 108.0 205.087494 140.0 206.07486 52.0 211.07431 168.0 212.081802 148.0 213.099304 56.0 216.1082 224.0 217.119553 536.0 218.127762 220.0 227.489365 48.0 245.122452 344.0 245.785324 80.0 246.200485 60.0 247.116348 128.0 266.144318 156.0 278.054443 96.0 306.501862 92.0 320.558716 64.0 365.373047 96.0 409.205444 48.0 535.075073 52.0 676.282654 52.0 676.531128 76.0 705.609253 40.0 708.49353 92.0 765.606567 100.0 766.824097 168.0 814.948547 100.0 849.847595 196.0 849.90564 156.0 877.18866 192.0 919.901978 156.0 944.953369 140.0 977.096558 120.0 978.241638 112.0 1000.301208 72.0 1010.531006 188.0 1016.118958 20.0 1036.483643 124.0 1051.318604 68.0 1059.698608 204.0 1061.50708 72.0 1071.190796 108.0 1073.987183 116.0 1081.913452 132.0 1100.902222 216.0 1108.47644 20.0 1110.518311 232.0 1160.127197 156.0 1164.605591 172.0 1178.454712 200.0 1178.939819 144.0 1181.825439 236.0 1193.444336 260.0 1200.116089 132.0 1205.610718 216.0 1210.72998 160.0 1211.720459 48.0 1217.567871 132.0 1217.713745 180.0 1222.559326 160.0 1227.149536 252.0 1236.754883 160.0 1237.048828 104.0 1243.069214 52.0 1258.131226 180.0 1258.929077 196.0 1260.63855 104.0 1273.788208 184.0 1274.26416 200.0 1277.83313 72.0 1282.675659 112.0 1286.299194 144.0 1290.700073 48.0 1293.026611 84.0 1299.00769 104.0 1307.392456 212.0 1308.745728 52.0 1322.54126 152.0 1324.604858 184.0 1327.41687 160.0 1345.336792 36.0 1345.913574 184.0 1350.722412 184.0 1358.281616 60.0 1358.406372 112.0 1364.067871 184.0 1364.810303 148.0 1370.470459 140.0 1372.379395 120.0 1372.54895 84.0 1373.197998 44.0 1373.633057 120.0 1387.091064 164.0 1387.172607 44.0 1394.186401 216.0 1396.944824 220.0 1399.125244 68.0 1405.691528 172.0 1406.557251 212.0 1406.885742 132.0 1411.776367 108.0 1413.784546 224.0 1414.413208 200.0 1417.933472 192.0 1429.701538 156.0 1437.357666 120.0 1438.920044 148.0 1439.644897 184.0 1443.619751 156.0 1449.093262 148.0 1457.749756 212.0 1459.178711 180.0 1461.209351 64.0 1473.621216 180.0 1475.82251 124.0 1476.587158 236.0 1478.591553 140.0 1479.61731 160.0 1480.796509 152.0 1487.958374 152.0 1492.660645 160.0 1495.814941 120.0 1497.447266 48.0 1503.043823 172.0 END IONS BEGIN IONS PEPMASS=245.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F03_GF3_01_17935.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160233-01!8,8-Dimethyl-10H-pyrano[2,3-f]chromen-2,9-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1(C)OC2=CC=C3C=CC(=O)OC3=C2CC1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078766 SCANS=2013 95.782669 132.0 96.532112 152.0 97.213814 148.0 97.990501 68.0 100.24939 140.0 100.87809 72.0 101.036079 124.0 101.665237 196.0 101.892128 180.0 101.948387 176.0 102.040848 128.0 103.048431 172.0 103.06562 284.0 104.063286 156.0 104.142288 196.0 105.035126 236.0 105.064598 168.0 107.493698 184.0 108.629784 232.0 109.338303 180.0 112.716728 48.0 115.053947 420.0 115.514664 148.0 115.662308 184.0 116.065071 320.0 119.012543 152.0 119.049164 320.0 120.712151 164.0 121.022865 304.0 121.513817 168.0 122.351151 76.0 122.395187 180.0 123.556129 204.0 125.07399 144.0 126.051262 204.0 127.053108 680.0 127.637848 56.0 128.061493 2380.0 129.068863 144.0 130.043808 200.0 130.073318 188.0 130.232254 72.0 131.049759 780.0 132.048782 140.0 132.112823 212.0 133.026154 172.0 134.034531 296.0 135.851761 64.0 136.485809 184.0 137.265854 172.0 139.053162 112.0 140.058075 148.0 141.068192 300.0 142.076035 176.0 143.047821 160.0 143.088959 184.0 143.963364 204.0 144.709412 40.0 145.056519 184.0 145.354172 120.0 146.062897 80.0 147.042648 1636.0 147.113541 64.0 147.188385 44.0 148.047699 344.0 148.068619 60.0 148.660141 160.0 149.505829 140.0 149.608063 56.0 149.654312 140.0 151.056152 400.0 152.061752 484.0 152.573105 80.0 153.067215 396.0 154.066544 192.0 154.308746 64.0 155.052444 180.0 155.08342 124.0 155.693893 48.0 155.877716 52.0 156.059387 380.0 157.062012 212.0 158.034561 100.0 159.039398 144.0 159.207687 120.0 161.025223 440.0 161.589706 20.0 162.030228 172.0 162.951187 212.0 163.00708 128.0 163.035034 200.0 165.082092 140.0 169.059204 104.0 170.075165 204.0 170.093323 128.0 170.462128 48.0 171.041885 168.0 171.079224 320.0 171.273834 116.0 171.362411 64.0 172.413986 72.0 172.712051 68.0 173.075806 208.0 173.09938 200.0 174.059097 184.0 174.487366 48.0 174.855637 180.0 174.931961 184.0 174.981979 188.0 175.03801 2808.0 175.970657 224.0 176.042145 404.0 176.546692 32.0 176.78479 172.0 177.049515 156.0 178.057297 168.0 180.057388 192.0 181.06218 364.0 181.515854 56.0 182.068558 116.0 182.377625 108.0 183.034042 148.0 183.163315 104.0 184.050156 424.0 185.051926 188.0 186.02153 120.0 186.054108 152.0 186.679031 32.0 187.063828 196.0 187.084442 60.0 189.018951 292.0 189.046677 264.0 189.05571 144.0 189.145416 52.0 190.016861 212.0 190.048508 180.0 190.085464 116.0 191.542587 72.0 197.066132 132.0 198.07045 196.0 199.042206 232.0 199.077469 184.0 199.335754 180.0 200.07547 108.0 203.028198 120.0 212.045135 136.0 214.294281 196.0 215.034958 120.0 217.085709 168.0 217.669708 88.0 221.891968 48.0 225.048721 168.0 225.697098 136.0 227.066086 828.0 228.074432 384.0 228.245789 60.0 245.080612 360.0 295.470367 40.0 333.937622 56.0 338.455475 72.0 365.419647 56.0 426.392456 168.0 615.332336 48.0 745.101196 88.0 885.339172 152.0 892.495544 56.0 894.000488 44.0 953.510437 148.0 1067.4021 188.0 1075.721924 216.0 1096.725464 196.0 1105.046021 132.0 1125.023804 236.0 1184.63623 20.0 1198.924194 212.0 1210.924561 168.0 1222.894165 196.0 1262.385864 96.0 1296.492798 196.0 1311.506714 232.0 1337.64856 64.0 1341.633179 148.0 1349.064819 180.0 1351.639282 48.0 1365.732178 164.0 1381.036987 192.0 1398.465698 80.0 1414.820679 188.0 1482.018555 136.0 1495.164917 196.0 1503.580688 136.0 END IONS BEGIN IONS PEPMASS=303.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F03_GF3_01_17935.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160273-01!4-Hydroxy-3-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyl]-6-methyl-pyran-2-one M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(C)OC2=O)=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078767 SCANS=2167 95.051529 192.0 95.786423 152.0 96.238869 176.0 96.258392 96.0 96.743271 220.0 97.349121 136.0 97.925346 52.0 100.20739 168.0 100.990402 196.0 101.137978 188.0 101.354263 160.0 101.53669 204.0 101.815643 148.0 103.50351 180.0 103.998161 152.0 108.018532 176.0 108.604729 112.0 109.030342 160.0 110.042694 60.0 110.259933 140.0 111.00634 164.0 111.204491 168.0 111.673027 180.0 112.830696 136.0 112.993538 76.0 113.037971 88.0 113.243324 168.0 114.306915 204.0 114.713707 52.0 115.055031 188.0 115.17675 116.0 115.240845 200.0 115.351974 140.0 115.561554 208.0 116.38031 164.0 117.033257 1404.0 117.432617 168.0 117.521065 152.0 117.739082 164.0 118.035721 416.0 118.598007 84.0 118.702072 152.0 118.73243 156.0 118.84523 60.0 119.045464 440.0 119.36219 132.0 120.053658 172.0 121.020493 208.0 121.968208 160.0 123.297241 124.0 123.522758 232.0 123.890228 164.0 125.021332 384.0 125.7313 208.0 126.01712 136.0 126.25853 248.0 126.71965 132.0 127.336525 260.0 128.069748 176.0 129.528915 72.0 130.039078 320.0 130.994064 44.0 131.019119 72.0 131.046463 160.0 131.443192 160.0 132.517853 248.0 133.100449 148.0 134.036102 532.0 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108.0 219.063446 160.0 219.087021 128.0 223.974792 120.0 225.051361 152.0 234.170898 112.0 235.919327 84.0 240.981094 124.0 241.005814 164.0 243.071106 208.0 253.048126 132.0 261.080017 344.0 261.495026 188.0 285.072388 240.0 302.351868 116.0 310.851593 44.0 312.01767 44.0 363.59137 132.0 367.194183 120.0 395.860016 20.0 405.04425 116.0 417.133911 48.0 421.629578 96.0 428.857117 20.0 431.193146 40.0 634.846985 160.0 753.34259 140.0 831.635986 132.0 855.922852 88.0 920.285095 152.0 940.1521 220.0 948.016418 164.0 1007.94812 144.0 1021.744751 136.0 1030.562134 160.0 1051.87085 156.0 1064.339966 120.0 1066.191284 268.0 1072.067871 220.0 1083.993774 208.0 1111.935913 176.0 1122.320068 172.0 1127.566895 208.0 1135.259033 164.0 1166.411377 236.0 1192.109497 200.0 1199.694336 128.0 1204.918457 148.0 1211.012695 168.0 1232.208618 152.0 1232.963257 180.0 1275.19458 228.0 1276.630615 176.0 1312.117432 72.0 1324.090698 96.0 1328.30896 204.0 1328.88208 192.0 1336.460205 156.0 1338.673096 108.0 1348.828857 152.0 1355.957764 152.0 1362.172485 96.0 1364.707886 164.0 1380.250977 192.0 1385.172607 216.0 1388.263184 172.0 1388.878784 136.0 1389.435181 196.0 1390.926758 228.0 1398.671997 160.0 1403.469727 132.0 1414.900879 220.0 1419.486328 128.0 1420.941406 72.0 1430.621094 212.0 1435.427856 168.0 1438.536377 108.0 1440.953003 184.0 1442.796997 160.0 1456.44458 212.0 1468.302612 144.0 1470.553223 36.0 1485.328125 216.0 1489.427002 196.0 1496.078613 168.0 1499.113281 160.0 1499.352173 96.0 1503.084595 120.0 END IONS BEGIN IONS PEPMASS=389.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F03_GF3_01_17935.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160232-01!VERBENALIN M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC(=O)C1=COC(O[C@H]2OC(CO)[C@H](O)C(O)C2O)[C@@H]3[C@@H](C)CC(=O)[C@@H]13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078768 SCANS=1387 95.560585 120.0 96.117836 128.0 96.504578 136.0 97.023399 192.0 97.068497 172.0 97.305908 212.0 97.616356 136.0 99.445763 208.0 99.954506 196.0 100.602249 140.0 103.052444 128.0 103.185837 128.0 103.38002 200.0 105.070816 184.0 105.33593 144.0 106.690483 44.0 107.050598 164.0 107.642372 220.0 108.43055 180.0 109.030327 204.0 109.063583 140.0 111.047119 220.0 111.078583 360.0 111.523727 200.0 112.566566 176.0 113.065468 144.0 113.703377 188.0 115.046478 124.0 119.053604 164.0 119.470924 200.0 120.593903 68.0 121.024925 132.0 121.064529 332.0 121.950607 60.0 122.064926 144.0 123.083427 128.0 123.485146 220.0 125.024826 180.0 125.058205 156.0 125.084915 176.0 125.657646 184.0 126.066261 152.0 126.513596 224.0 127.037979 320.0 129.268524 180.0 130.327454 236.0 130.51384 172.0 131.044159 208.0 132.387268 44.0 132.912201 176.0 133.026962 160.0 133.066025 216.0 135.052399 188.0 137.195694 180.0 138.656586 88.0 138.701111 244.0 139.001541 204.0 139.038254 764.0 139.073761 1292.0 139.094696 192.0 140.079391 276.0 141.019547 132.0 145.058929 188.0 146.214233 164.0 147.033646 116.0 148.405212 96.0 149.021774 200.0 149.058716 1724.0 149.092163 172.0 149.722244 188.0 150.063828 292.0 151.074829 160.0 152.017761 128.0 152.071762 168.0 153.047699 196.0 155.078354 164.0 156.394745 128.0 157.072495 80.0 158.041809 92.0 162.029968 160.0 164.757217 164.0 165.074142 144.0 166.06012 244.0 167.010437 136.0 167.06871 296.0 167.306366 120.0 167.450562 84.0 168.076981 148.0 168.91922 176.0 171.106888 148.0 174.928848 268.0 176.165802 184.0 176.427429 196.0 176.525253 52.0 176.646912 192.0 176.803024 92.0 176.842712 196.0 177.053009 4944.0 177.184311 60.0 177.2267 56.0 177.247894 100.0 177.271744 44.0 177.295593 48.0 177.560715 104.0 178.003891 40.0 178.022476 84.0 178.054169 596.0 178.365204 92.0 178.426346 92.0 178.601852 164.0 178.830673 64.0 178.984894 168.0 179.061905 156.0 179.32074 48.0 179.691391 108.0 181.081406 144.0 181.100159 136.0 187.040573 224.0 189.687469 32.0 190.074173 108.0 191.093536 168.0 191.509216 124.0 192.825272 44.0 194.642548 204.0 194.728638 76.0 194.814743 120.0 194.987015 216.0 195.064301 3588.0 195.173264 64.0 195.214981 52.0 195.320663 164.0 195.345688 80.0 195.39299 104.0 195.434723 48.0 195.59613 56.0 196.069382 720.0 196.125366 32.0 197.071396 104.0 201.008057 216.0 202.854904 112.0 209.080276 524.0 214.990829 188.0 220.107468 88.0 221.011948 120.0 223.004776 156.0 227.089233 156.0 233.127365 120.0 234.125183 176.0 247.059158 196.0 254.544861 220.0 255.040466 136.0 260.842041 116.0 265.160706 156.0 283.171539 116.0 284.180542 92.0 285.036774 112.0 288.998688 172.0 292.167023 148.0 300.18924 168.0 300.882782 48.0 301.400848 148.0 328.190033 208.0 341.19931 172.0 345.251587 148.0 360.221527 168.0 360.26358 148.0 386.049408 148.0 387.203888 76.0 387.246948 132.0 391.181335 112.0 392.241425 356.0 393.195465 76.0 399.786011 64.0 414.123138 20.0 438.226776 96.0 478.118408 40.0 501.854187 84.0 761.998352 152.0 781.921997 96.0 861.352356 148.0 881.811707 152.0 920.103149 52.0 928.301697 200.0 1108.030151 204.0 1110.814453 108.0 1168.492065 204.0 1200.093994 192.0 1214.00647 44.0 1216.393188 244.0 1220.061035 28.0 1224.56311 160.0 1278.109985 220.0 1280.366577 160.0 1284.279419 64.0 1291.200195 208.0 1306.284058 164.0 1317.717773 160.0 1322.823364 36.0 1337.282349 176.0 1347.213745 192.0 1390.755859 84.0 1396.610718 196.0 1414.698608 224.0 1415.364868 140.0 1435.352295 180.0 1435.646362 172.0 1457.257202 164.0 1462.572876 216.0 1481.479858 72.0 1499.814453 192.0 1501.873169 80.0 END IONS BEGIN IONS PEPMASS=246.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F03_GF3_01_17935.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160249-01!2,3-Dihydro-6-Methoxy-4-Methyl-2-Hydroxyethylfuro[3,2-c]quinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=CC2=C3OC(CO)CC3=C(C)N=C12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078769 SCANS=1331 94.971931 152.0 95.034004 204.0 95.566376 180.0 95.827271 260.0 95.840912 56.0 95.875984 312.0 95.90522 196.0 96.04171 192.0 96.074867 184.0 96.250526 196.0 96.371628 136.0 96.596451 116.0 96.705849 180.0 96.729515 216.0 97.019432 140.0 97.074333 104.0 97.23912 116.0 97.323532 80.0 97.372627 192.0 97.447273 104.0 97.472816 192.0 97.545532 136.0 97.567162 276.0 97.671379 116.0 97.783531 168.0 97.838646 196.0 97.897713 44.0 98.015907 144.0 98.104599 168.0 98.136139 80.0 98.339325 164.0 98.434311 172.0 98.497284 88.0 98.732483 208.0 98.787865 136.0 98.96994 160.0 99.043213 156.0 99.124443 180.0 99.350471 100.0 99.417931 132.0 99.807266 96.0 99.854996 128.0 99.942528 132.0 100.075882 236.0 100.247185 56.0 100.436584 76.0 100.478477 328.0 100.93586 84.0 101.073875 156.0 101.730988 180.0 101.759361 168.0 101.805542 140.0 101.8899 96.0 101.905975 144.0 101.998421 224.0 102.042648 216.0 102.155266 60.0 102.321457 196.0 102.695091 236.0 102.715263 140.0 102.991791 100.0 103.037231 164.0 103.053169 168.0 103.240387 172.0 103.270721 168.0 103.434616 184.0 103.620743 176.0 103.708061 200.0 103.878387 144.0 104.048851 92.0 104.087425 80.0 104.160538 148.0 104.329201 104.0 104.373932 212.0 104.398338 68.0 104.505791 116.0 104.528526 140.0 104.800987 148.0 104.891045 156.0 104.990944 188.0 105.057167 224.0 105.111305 96.0 105.141914 72.0 105.350182 20.0 105.364479 140.0 105.558655 32.0 105.646599 212.0 105.761192 160.0 105.922951 248.0 106.035645 84.0 106.062286 164.0 106.144295 36.0 106.173004 188.0 106.195564 224.0 106.24868 152.0 106.281723 116.0 106.330971 176.0 106.44593 116.0 106.64315 192.0 106.688377 88.0 106.912575 128.0 107.013435 176.0 107.037827 184.0 107.30925 132.0 107.367859 168.0 107.710472 112.0 107.795181 112.0 107.834442 48.0 108.039154 136.0 108.053635 116.0 108.081841 152.0 108.130196 52.0 108.343475 52.0 108.571472 96.0 108.588066 180.0 108.814247 116.0 108.835014 40.0 108.905617 176.0 109.103027 120.0 109.290207 188.0 109.323502 140.0 109.456726 56.0 109.535866 268.0 109.615036 196.0 109.700485 116.0 109.796402 192.0 109.900703 152.0 110.071861 148.0 110.270317 44.0 110.512894 124.0 110.55265 152.0 110.569389 200.0 110.77877 160.0 110.929649 164.0 110.967384 120.0 111.208626 108.0 111.240112 164.0 111.350388 176.0 111.382896 44.0 111.460632 204.0 111.574127 132.0 111.849701 112.0 112.022369 160.0 112.14669 184.0 112.172295 136.0 112.241554 168.0 112.27108 160.0 112.340683 224.0 112.689026 132.0 112.860222 248.0 112.900406 204.0 113.022972 140.0 113.105629 176.0 113.192429 140.0 113.228432 240.0 113.368248 164.0 113.423355 176.0 113.701202 68.0 113.762199 76.0 113.934769 180.0 114.06015 128.0 114.134552 152.0 114.211113 56.0 114.27919 140.0 114.643303 244.0 114.709381 44.0 114.943977 132.0 114.97599 180.0 115.055084 644.0 115.077095 220.0 115.0998 196.0 115.157463 56.0 115.2771 64.0 115.407486 140.0 115.634239 68.0 115.65564 52.0 115.893349 196.0 116.048981 444.0 116.455399 184.0 116.504799 212.0 116.556366 208.0 116.580002 56.0 116.794998 168.0 116.818657 172.0 116.846626 104.0 117.029572 200.0 117.056625 1116.0 117.103287 188.0 117.160942 180.0 117.301018 80.0 117.44117 128.0 117.488632 116.0 117.697983 168.0 117.838371 172.0 117.862144 140.0 117.926971 96.0 118.040901 1300.0 118.063705 204.0 118.102104 28.0 118.370461 68.0 118.39756 288.0 118.424606 144.0 118.452759 124.0 118.647797 84.0 118.845161 76.0 118.971039 136.0 118.994919 160.0 119.046242 176.0 119.118637 124.0 119.581841 108.0 119.627548 176.0 119.764732 32.0 120.0392 132.0 120.054596 204.0 120.078583 148.0 120.157112 192.0 120.235664 128.0 120.301147 120.0 120.521729 232.0 120.550133 224.0 120.674728 184.0 120.753448 204.0 120.882523 204.0 121.088303 100.0 121.590363 152.0 121.625481 152.0 121.716949 204.0 121.871437 56.0 121.932968 200.0 122.309067 36.0 122.487427 120.0 122.617424 176.0 122.79821 168.0 122.829086 160.0 122.897476 128.0 123.051979 172.0 123.069641 164.0 123.239708 52.0 123.257385 184.0 123.323685 176.0 123.396637 152.0 123.445282 128.0 123.509415 148.0 123.624458 176.0 123.659874 160.0 123.72683 60.0 123.794914 100.0 123.954407 164.0 124.078529 124.0 124.116219 196.0 124.167221 164.0 124.209366 160.0 124.255951 172.0 124.318077 132.0 124.366905 112.0 124.606735 260.0 124.69117 140.0 124.75119 224.0 124.975807 172.0 125.182823 180.0 125.354347 188.0 125.503693 172.0 125.782555 44.0 125.86293 160.0 125.914291 200.0 126.124313 132.0 126.193611 160.0 126.63031 132.0 126.704971 132.0 126.747475 88.0 126.773346 216.0 126.97287 168.0 127.02446 204.0 127.051376 164.0 127.197243 60.0 127.421806 184.0 127.455513 116.0 127.498207 196.0 127.723038 216.0 127.833282 28.0 127.909798 196.0 128.049118 164.0 128.231888 76.0 128.595001 168.0 128.626602 184.0 128.748535 136.0 128.856949 72.0 129.033234 184.0 129.050873 180.0 129.320526 188.0 129.431442 168.0 129.814392 224.0 130.016296 224.0 130.064758 3048.0 130.143417 92.0 130.2229 184.0 130.420563 188.0 130.477402 144.0 130.57518 132.0 130.675262 212.0 131.012207 208.0 131.047989 692.0 131.072571 2684.0 131.267471 176.0 131.351868 112.0 131.429428 152.0 131.568222 152.0 131.623444 108.0 131.680542 248.0 131.712509 92.0 131.74678 140.0 131.762772 112.0 131.790192 204.0 131.936462 112.0 131.979904 160.0 132.010147 88.0 132.025635 156.0 132.058029 524.0 132.079727 460.0 132.332428 252.0 132.556717 200.0 132.745819 220.0 132.824966 108.0 132.925903 68.0 132.948853 144.0 133.026047 424.0 133.052109 696.0 133.077408 156.0 133.108505 124.0 133.216949 188.0 133.658493 108.0 133.711853 220.0 133.794708 120.0 133.856873 136.0 133.916748 180.0 133.990463 96.0 134.038467 196.0 134.05986 1252.0 134.237091 92.0 134.361649 188.0 134.414703 44.0 134.502411 144.0 134.698685 152.0 134.781845 184.0 134.855804 160.0 134.978333 68.0 135.040771 72.0 135.061584 288.0 135.144867 172.0 135.24437 176.0 135.362442 144.0 135.54776 36.0 135.649734 108.0 135.835236 164.0 135.87236 184.0 135.962845 156.0 136.048737 160.0 136.067307 144.0 136.380905 224.0 136.555283 180.0 136.585526 164.0 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1255.14624 36.0 1256.64856 220.0 1263.614868 124.0 1288.984497 152.0 1314.692871 20.0 1318.70105 152.0 1322.10022 116.0 1322.787842 176.0 1326.31543 132.0 1332.425659 152.0 1334.111694 156.0 1338.112915 256.0 1342.645264 184.0 1357.277954 180.0 1359.654785 132.0 1362.878418 224.0 1373.140259 124.0 1375.885254 136.0 1380.584595 224.0 1383.914429 156.0 1385.773438 212.0 1386.988892 52.0 1394.730713 64.0 1398.702759 184.0 1399.186523 148.0 1401.301758 188.0 1409.509277 132.0 1410.234131 132.0 1412.813843 36.0 1413.898804 196.0 1414.842041 192.0 1422.008057 144.0 1422.255737 100.0 1422.36084 76.0 1423.336792 56.0 1427.349365 176.0 1433.38623 216.0 1433.830811 164.0 1434.53186 132.0 1438.303467 220.0 1439.141479 196.0 1440.500854 156.0 1442.503296 180.0 1442.722534 208.0 1444.333252 232.0 1447.307373 204.0 1447.750854 196.0 1451.042725 156.0 1451.27771 212.0 1452.726318 176.0 1454.7677 200.0 1463.906616 36.0 1465.651001 88.0 1469.173462 168.0 1472.631348 212.0 1477.416382 156.0 1479.689331 68.0 1483.075317 340.0 1485.360229 124.0 1486.165771 184.0 1487.861938 68.0 1488.860107 28.0 1489.927856 140.0 1490.619263 224.0 1492.602539 192.0 1494.01001 60.0 1494.471558 212.0 1495.056396 136.0 1498.028442 60.0 1498.899048 200.0 1503.402466 184.0 END IONS BEGIN IONS PEPMASS=281.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G03_GG3_01_17947.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160343-01!1-Phenyl-2-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-ethanone" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=O=C(CN1CCCCC1C2=CN=CC=C2)C3=CC=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078775 SCANS=1295 95.062576 220.0 95.361656 88.0 96.337883 36.0 96.357422 172.0 96.574409 56.0 97.044395 164.0 97.869629 184.0 98.850662 64.0 98.995171 244.0 99.014969 180.0 99.928085 148.0 100.286537 164.0 100.519867 204.0 101.219498 164.0 101.953705 160.0 102.847939 72.0 103.05658 556.0 104.05114 176.0 105.032356 232.0 105.068291 212.0 105.713638 220.0 106.037209 156.0 106.06292 496.0 106.088455 212.0 106.371544 120.0 107.054146 188.0 107.076797 236.0 107.567528 180.0 109.060989 148.0 111.275345 180.0 111.819786 160.0 112.549179 160.0 113.134819 148.0 113.821762 188.0 113.915215 180.0 114.074593 136.0 115.033188 188.0 115.052101 368.0 115.131401 84.0 115.516129 180.0 115.625252 212.0 115.730141 108.0 116.049805 124.0 116.218834 224.0 116.938736 224.0 117.056091 2364.0 117.345871 120.0 117.755875 224.0 118.064552 2364.0 118.155769 76.0 118.222847 40.0 118.305939 236.0 118.457733 140.0 118.772026 168.0 119.068756 464.0 119.455971 176.0 119.557495 136.0 119.622787 128.0 120.080681 1624.0 120.484184 60.0 120.982803 156.0 121.085114 184.0 121.884232 224.0 122.936813 40.0 124.382065 224.0 124.410919 140.0 124.62413 44.0 125.68399 136.0 126.284927 216.0 126.826775 196.0 127.046532 184.0 127.985985 112.0 128.062561 200.0 128.085083 252.0 128.651093 196.0 128.824966 60.0 129.068649 156.0 129.922928 180.0 130.033401 180.0 130.064545 3596.0 130.104477 32.0 130.158966 172.0 130.195297 168.0 130.727264 52.0 130.913925 60.0 131.069489 736.0 131.403992 44.0 131.744156 196.0 131.862976 156.0 132.080276 4284.0 132.137375 56.0 132.297577 56.0 132.406204 100.0 132.526611 76.0 132.767303 48.0 133.088501 316.0 133.548172 80.0 133.578079 184.0 133.748352 260.0 133.992447 184.0 134.057327 176.0 134.095306 368.0 134.179123 40.0 134.548264 96.0 135.093658 52.0 135.967178 148.0 136.055389 84.0 136.506531 120.0 138.082626 140.0 139.701096 132.0 140.216766 56.0 140.464325 228.0 141.970947 108.0 143.042496 160.0 143.069168 340.0 143.705017 100.0 144.081329 828.0 144.122849 132.0 144.156311 124.0 145.058624 152.0 145.089783 136.0 145.951721 204.0 146.033371 172.0 146.069397 112.0 146.094986 1340.0 146.502869 44.0 146.548645 28.0 146.599243 44.0 147.097153 256.0 148.073776 168.0 148.116516 208.0 148.286133 56.0 148.992249 180.0 149.087006 164.0 149.140472 92.0 149.179367 56.0 149.242584 184.0 150.087494 156.0 150.104553 100.0 153.072067 432.0 156.074249 412.0 157.089706 140.0 158.086624 104.0 158.569962 180.0 159.084167 156.0 161.109421 224.0 161.738541 108.0 162.120972 216.0 163.12352 136.0 164.098572 152.0 165.066284 136.0 165.21463 84.0 166.909958 196.0 168.08197 156.0 168.180038 104.0 168.836288 48.0 169.063568 164.0 169.493805 60.0 170.098206 868.0 170.534454 60.0 170.804871 100.0 170.921936 60.0 170.942764 132.0 171.103897 888.0 172.110779 184.0 173.544403 172.0 173.570618 56.0 174.089493 252.0 175.12442 428.0 176.123428 184.0 176.192108 100.0 177.091492 164.0 177.274292 104.0 183.097229 120.0 184.071823 196.0 184.109543 152.0 185.121033 204.0 186.08905 308.0 188.108368 732.0 189.110107 504.0 190.466736 132.0 193.085144 132.0 194.084702 168.0 194.423264 40.0 195.056519 48.0 195.089874 148.0 195.871826 144.0 196.984818 156.0 200.103149 348.0 201.968674 148.0 202.119934 1264.0 203.125916 152.0 204.078583 180.0 204.129776 120.0 204.203705 88.0 206.090881 152.0 208.104416 128.0 208.773941 68.0 211.101151 108.0 214.964737 108.0 216.370636 128.0 216.953629 208.0 219.364197 196.0 220.101761 128.0 222.108307 128.0 231.117233 180.0 235.659836 76.0 246.13443 148.0 250.223038 220.0 250.569489 92.0 261.160919 164.0 262.139618 148.0 263.148041 1264.0 263.255768 32.0 263.36557 40.0 264.157501 188.0 264.193085 172.0 275.818817 164.0 281.162933 816.0 281.39328 64.0 281.553558 56.0 282.170013 348.0 283.168915 140.0 335.456604 120.0 342.875336 20.0 355.036316 92.0 382.847107 124.0 389.295776 76.0 408.019623 96.0 549.494568 160.0 755.430603 76.0 823.083374 160.0 844.670105 264.0 860.307739 84.0 886.102661 100.0 906.588623 52.0 924.98877 188.0 937.080017 220.0 947.067993 172.0 950.587036 108.0 954.807434 156.0 967.17804 136.0 987.536865 92.0 997.707825 156.0 1029.541992 20.0 1030.135986 196.0 1030.717407 112.0 1033.998047 172.0 1059.205688 192.0 1071.236084 136.0 1072.70874 200.0 1073.712891 136.0 1085.9104 200.0 1092.084229 124.0 1114.036621 136.0 1118.192505 176.0 1120.443115 148.0 1124.924561 36.0 1172.887695 260.0 1181.361938 68.0 1185.860596 144.0 1190.409058 152.0 1191.418701 160.0 1199.401123 212.0 1199.925049 72.0 1204.610962 296.0 1216.001099 60.0 1216.424561 64.0 1218.243896 160.0 1221.100708 148.0 1224.754761 152.0 1231.499634 180.0 1237.835693 256.0 1247.398438 72.0 1249.458862 44.0 1259.320557 132.0 1274.338623 220.0 1275.340576 152.0 1287.202393 204.0 1290.38916 112.0 1307.821045 72.0 1314.703857 216.0 1326.949951 212.0 1328.190063 204.0 1335.395264 136.0 1345.903809 140.0 1346.882446 140.0 1357.135254 152.0 1359.14502 164.0 1363.227783 212.0 1367.125366 188.0 1374.250854 160.0 1374.30249 40.0 1376.361816 220.0 1380.381592 196.0 1383.718506 152.0 1387.615601 84.0 1390.404663 184.0 1418.074585 176.0 1422.92041 200.0 1432.094604 204.0 1435.810303 140.0 1437.900024 104.0 1439.206055 212.0 1440.769409 44.0 1440.875244 56.0 1443.074585 140.0 1444.413086 108.0 1451.312256 228.0 1453.208496 132.0 1460.333984 156.0 1473.200806 184.0 1473.31543 104.0 1473.430054 36.0 1478.935791 116.0 1481.853516 168.0 1489.594116 180.0 1491.238525 180.0 1496.400146 176.0 1497.878784 80.0 1500.869019 156.0 1502.249512 188.0 END IONS BEGIN IONS PEPMASS=252.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H03_GH3_01_17959.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160205-01!N-methyl-2,4-Dihydroxy-3-phenylquinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CN1C(=O)C(C2=CC=CC=C2)=C(O)C3=C1C=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078776 SCANS=1902 95.02681 72.0 95.145432 168.0 95.321953 160.0 95.529984 212.0 95.598083 264.0 95.84539 124.0 96.085205 144.0 96.182777 116.0 96.219872 160.0 96.243301 136.0 96.315559 120.0 96.503166 144.0 96.612694 168.0 96.710533 172.0 96.974945 96.0 97.039642 140.0 97.169083 124.0 97.618889 228.0 97.835579 184.0 97.984718 200.0 97.991959 172.0 97.995659 292.0 98.040169 80.0 98.128868 148.0 98.184082 208.0 98.245232 152.0 98.422859 260.0 98.450508 56.0 98.519638 212.0 98.559151 344.0 98.640182 92.0 98.719269 168.0 98.768707 48.0 98.871597 112.0 98.942856 196.0 99.006218 176.0 99.576118 192.0 99.690636 164.0 99.724419 148.0 100.293671 112.0 100.411308 224.0 100.499084 216.0 100.535004 152.0 100.610847 168.0 100.694717 80.0 100.802589 188.0 101.037819 328.0 101.10656 120.0 101.170616 148.0 101.316803 240.0 101.336838 224.0 101.473129 192.0 101.489166 172.0 101.667702 200.0 101.735947 248.0 101.768066 148.0 101.796181 92.0 102.05941 148.0 102.722008 96.0 102.74218 168.0 102.946037 212.0 103.024811 76.0 103.053825 652.0 103.38472 184.0 103.518326 184.0 103.696609 168.0 103.765526 192.0 104.046783 364.0 104.31163 204.0 104.333992 172.0 104.602516 136.0 104.785797 120.0 104.999527 112.0 105.032097 2824.0 105.071472 384.0 105.096924 148.0 105.551216 88.0 105.735596 152.0 105.989258 204.0 106.064362 4244.0 106.095001 256.0 106.155296 44.0 106.177849 100.0 106.378937 140.0 106.440529 248.0 106.459007 184.0 106.628029 176.0 106.750816 156.0 106.91539 164.0 107.068275 264.0 107.484154 104.0 107.756699 212.0 107.851761 100.0 108.298691 156.0 108.593002 164.0 108.698807 92.0 109.048775 184.0 109.09967 176.0 109.11422 156.0 109.13501 164.0 109.170364 92.0 109.255638 160.0 109.282684 172.0 109.365929 176.0 109.463776 76.0 109.682533 92.0 109.753418 104.0 109.828499 168.0 110.003777 56.0 110.196167 196.0 110.273224 172.0 110.396576 180.0 110.4384 180.0 110.532883 172.0 110.878082 160.0 110.89904 68.0 110.9207 168.0 111.001762 168.0 111.070976 164.0 111.25663 212.0 111.33963 124.0 111.755844 152.0 111.873703 196.0 111.90107 48.0 112.105392 196.0 112.208672 152.0 112.223434 132.0 112.255058 120.0 112.499809 128.0 112.645782 160.0 112.763847 120.0 113.288605 124.0 113.535423 216.0 113.58326 184.0 113.823082 212.0 113.969643 208.0 114.184349 132.0 114.309868 140.0 114.335403 140.0 114.437576 52.0 114.495071 104.0 114.667641 108.0 114.74012 120.0 114.759308 104.0 114.79982 40.0 114.84034 72.0 114.981155 196.0 115.051903 420.0 115.305786 88.0 115.363991 192.0 115.397179 212.0 115.485382 124.0 115.879555 208.0 115.896408 188.0 116.049149 5436.0 116.079628 84.0 116.095764 128.0 116.132225 180.0 116.16777 168.0 116.323196 164.0 116.363983 120.0 116.394043 56.0 116.669052 200.0 116.712059 200.0 116.755066 64.0 116.976677 176.0 117.000359 164.0 117.032906 1300.0 117.053513 468.0 117.168343 84.0 117.547829 200.0 117.811234 120.0 117.871735 84.0 117.893341 168.0 118.037636 144.0 118.064453 3068.0 118.191757 212.0 118.232872 116.0 118.34977 56.0 118.6222 156.0 118.6661 164.0 118.765854 132.0 118.781044 60.0 118.833107 120.0 118.913994 116.0 118.939445 124.0 118.998055 112.0 119.03405 464.0 119.056099 192.0 119.069992 392.0 119.091438 164.0 119.165298 180.0 119.313087 124.0 119.373962 128.0 119.393539 144.0 119.480545 56.0 119.632881 140.0 119.680779 172.0 119.979263 212.0 120.00325 88.0 120.044067 2636.0 120.064613 340.0 120.094841 156.0 120.382919 40.0 120.741325 112.0 120.804756 252.0 120.909782 116.0 120.944801 128.0 121.045448 140.0 121.122162 100.0 121.266777 104.0 121.380775 144.0 121.402702 220.0 121.426826 144.0 121.615517 188.0 121.887833 148.0 122.042023 108.0 122.059288 152.0 122.172157 164.0 122.323303 156.0 122.367676 204.0 122.635338 188.0 122.675758 232.0 123.000031 128.0 123.01548 204.0 123.030937 184.0 123.097176 208.0 123.391045 60.0 123.477287 212.0 123.523735 208.0 123.791534 108.0 124.099541 48.0 124.172714 112.0 124.272537 124.0 124.299164 160.0 124.414581 148.0 124.770042 92.0 124.85009 148.0 125.199486 180.0 125.719078 168.0 125.828293 232.0 125.960045 156.0 126.013809 244.0 126.060585 168.0 126.543739 192.0 126.790138 124.0 126.81031 84.0 126.868591 180.0 127.054726 192.0 127.104088 184.0 127.245491 184.0 127.263458 132.0 127.382484 60.0 127.440895 144.0 127.580238 128.0 127.830147 256.0 127.906418 92.0 127.931862 172.0 128.016739 176.0 128.048874 3964.0 128.255554 60.0 128.521667 244.0 128.602921 244.0 128.738373 32.0 128.781281 160.0 128.80162 168.0 129.05426 488.0 129.299042 188.0 129.44165 140.0 129.536774 152.0 129.763397 84.0 130.063507 308.0 130.189987 128.0 130.308105 120.0 130.38765 44.0 131.013382 148.0 131.042999 200.0 131.072861 476.0 131.097961 236.0 131.138931 160.0 131.661179 124.0 131.702286 104.0 131.731979 92.0 131.818802 180.0 131.855362 116.0 131.882797 112.0 131.978806 48.0 132.009445 220.0 132.045761 496.0 132.218994 236.0 132.4617 144.0 132.706924 124.0 132.784882 192.0 132.803238 376.0 132.922531 196.0 133.012039 76.0 133.044632 216.0 133.069427 224.0 133.126831 140.0 133.434738 160.0 133.54924 136.0 134.010132 80.0 134.059372 18028.0 134.143799 292.0 134.166855 52.0 134.199982 76.0 134.231415 128.0 134.263687 144.0 134.322327 76.0 134.353653 56.0 134.478256 40.0 134.501343 108.0 134.808517 84.0 134.949509 196.0 135.062653 1244.0 135.118347 136.0 135.287292 104.0 135.500351 40.0 135.555191 216.0 135.60231 76.0 135.653305 236.0 135.697357 160.0 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1420.456299 184.0 1421.259033 188.0 1421.424072 160.0 1422.114502 120.0 1422.227173 164.0 1423.067871 192.0 1423.751221 244.0 1424.126831 180.0 1424.765259 172.0 1425.839844 124.0 1426.598999 76.0 1427.072632 152.0 1428.870117 152.0 1431.534668 204.0 1434.654053 140.0 1435.129028 84.0 1435.607422 236.0 1437.912598 176.0 1438.518188 176.0 1439.55835 148.0 1439.91333 108.0 1440.404175 60.0 1441.227661 200.0 1442.240356 64.0 1442.459595 52.0 1443.707153 176.0 1447.619507 128.0 1448.172363 232.0 1448.331421 136.0 1448.4375 140.0 1450.63501 188.0 1450.748779 84.0 1450.84729 76.0 1451.196045 228.0 1451.628296 164.0 1451.825439 304.0 1451.903931 208.0 1452.599121 136.0 1452.690063 164.0 1454.017944 68.0 1455.247681 72.0 1455.657715 60.0 1458.727173 56.0 1459.555908 152.0 1459.928467 212.0 1460.917236 136.0 1466.163452 84.0 1466.666504 180.0 1467.543213 224.0 1467.916748 148.0 1469.617798 172.0 1470.793701 224.0 1471.022095 56.0 1471.335083 84.0 1472.037476 236.0 1472.312378 136.0 1472.824097 116.0 1473.015137 128.0 1473.519287 224.0 1473.725586 204.0 1473.779053 48.0 1475.628784 100.0 1475.789307 232.0 1475.850464 104.0 1476.521973 88.0 1476.844604 176.0 1477.487183 228.0 1478.619629 176.0 1478.680908 172.0 1478.856934 204.0 1479.354492 124.0 1479.966919 56.0 1480.878296 80.0 1482.142334 52.0 1482.709351 180.0 1484.435181 176.0 1484.557007 172.0 1484.671997 184.0 1484.925049 164.0 1485.70752 68.0 1488.662476 60.0 1489.146362 60.0 1490.598389 44.0 1490.990234 204.0 1491.543701 144.0 1492.673828 84.0 1492.88916 124.0 1494.24292 136.0 1494.920044 248.0 1495.686279 156.0 1495.789673 184.0 1495.88208 132.0 1496.40564 160.0 1497.552979 220.0 1497.853394 148.0 1498.523682 68.0 1501.16748 132.0 1502.270386 180.0 1502.779663 212.0 END IONS BEGIN IONS PEPMASS=307.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H03_GH3_01_17959.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160336-01!7'-Hydroxy-[3,4']bichromenyl-2,2'-dione" M+H 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204.0 1032.636108 216.0 1035.279297 200.0 1048.50708 116.0 1068.574463 104.0 1082.372803 176.0 1093.289551 204.0 1109.611572 160.0 1116.011963 164.0 1120.437988 392.0 1134.934814 64.0 1140.721924 132.0 1147.076538 176.0 1196.633911 28.0 1217.336304 140.0 1217.551514 96.0 1221.360352 252.0 1224.910278 180.0 1238.216187 156.0 1241.466797 120.0 1247.618774 232.0 1249.285522 172.0 1250.840698 184.0 1261.082397 220.0 1263.125854 156.0 1265.723267 56.0 1270.074707 84.0 1274.469116 168.0 1277.227539 228.0 1280.024414 264.0 1289.083862 176.0 1290.756592 172.0 1293.575439 176.0 1307.939087 224.0 1314.403809 60.0 1317.64563 196.0 1321.643921 240.0 1321.897217 44.0 1325.807739 120.0 1330.914551 164.0 1336.016724 176.0 1341.966919 144.0 1345.644165 108.0 1347.280029 160.0 1348.668457 236.0 1351.52063 132.0 1360.557495 172.0 1360.689697 156.0 1361.66626 176.0 1363.95874 164.0 1364.789429 216.0 1365.296875 228.0 1370.560181 92.0 1374.807617 176.0 1377.229248 176.0 1385.988525 128.0 1391.781494 180.0 1392.137939 220.0 1395.333008 196.0 1396.054321 208.0 1398.762451 216.0 1401.51062 184.0 1404.007812 140.0 1404.29126 172.0 1406.902954 92.0 1412.140991 112.0 1413.053711 148.0 1419.795166 172.0 1422.023438 148.0 1424.313599 92.0 1425.485596 256.0 1426.567871 156.0 1426.710693 204.0 1435.52002 224.0 1436.28186 244.0 1440.161499 168.0 1445.082764 160.0 1446.240601 180.0 1447.732056 220.0 1457.5177 148.0 1476.591187 156.0 1480.777588 132.0 1481.497681 96.0 1485.974976 144.0 END IONS BEGIN IONS PEPMASS=373.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160254-01!Cyclo(tryptophyltryptophyl) M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=O=C1N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H]1CC4=CNC5=C4C=CC=C5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078782 SCANS=1745 95.311043 144.0 95.752609 132.0 96.809105 268.0 97.234505 268.0 97.99942 144.0 98.255714 164.0 98.901871 164.0 99.272346 44.0 99.701126 64.0 100.092995 60.0 101.181114 208.0 101.307274 116.0 101.638069 140.0 101.812706 188.0 101.876984 60.0 101.965385 148.0 101.989502 168.0 102.530891 140.0 103.053383 532.0 103.182846 132.0 104.053986 372.0 104.383133 112.0 104.839104 168.0 105.794968 224.0 106.307358 224.0 106.383293 168.0 106.533203 60.0 106.736664 192.0 107.016487 152.0 108.76329 140.0 108.80481 144.0 108.902405 104.0 109.234962 140.0 109.26825 172.0 109.307579 208.0 109.341072 40.0 109.445152 44.0 111.467796 184.0 111.610725 180.0 112.82299 144.0 112.87796 160.0 113.782654 164.0 114.039673 188.0 114.422554 152.0 114.8722 148.0 115.054802 196.0 115.671204 172.0 116.276451 176.0 116.782791 76.0 117.041023 224.0 117.060402 200.0 117.7332 124.0 118.061417 452.0 118.089783 224.0 118.908722 184.0 120.092262 192.0 120.434929 152.0 121.538246 60.0 122.523193 112.0 122.944321 168.0 123.025986 204.0 123.162888 44.0 126.276749 112.0 126.988945 188.0 127.476089 72.0 128.047943 408.0 128.884384 176.0 128.961212 148.0 128.977036 120.0 129.063507 156.0 129.490616 136.0 129.540634 152.0 129.578964 156.0 129.59935 124.0 129.701324 192.0 129.728531 156.0 129.855499 112.0 129.916748 160.0 129.939194 152.0 129.984802 184.0 130.015961 208.0 130.065308 24396.0 130.10556 156.0 130.164124 60.0 130.203415 120.0 130.307022 48.0 130.341293 76.0 130.379318 60.0 130.398102 60.0 130.440643 28.0 130.520859 76.0 130.553024 84.0 130.609543 152.0 130.650497 164.0 130.666412 132.0 130.75061 52.0 130.964615 80.0 131.003342 100.0 131.067566 2864.0 131.152893 44.0 131.436508 84.0 131.662491 36.0 131.799545 56.0 131.842957 80.0 131.92981 36.0 132.079514 788.0 132.142502 68.0 132.572952 44.0 132.850372 80.0 132.889374 40.0 132.997238 76.0 133.083313 144.0 133.337143 100.0 133.783356 52.0 134.087387 184.0 135.923477 128.0 137.058151 196.0 138.977753 40.0 139.132645 72.0 139.294678 152.0 139.48735 148.0 142.066467 368.0 142.253418 40.0 142.376892 56.0 143.073547 116.0 144.080872 628.0 145.073013 180.0 147.233643 80.0 148.077652 188.0 150.021469 120.0 153.62381 64.0 154.063202 112.0 155.060349 180.0 156.075623 116.0 159.0905 676.0 160.077866 392.0 161.930267 140.0 163.919357 188.0 167.068497 160.0 168.081009 140.0 169.07608 724.0 169.975388 156.0 170.059982 388.0 170.076874 180.0 170.130768 124.0 170.439835 184.0 171.071793 168.0 171.09523 132.0 171.248856 56.0 172.080673 208.0 173.071579 124.0 179.364487 104.0 181.087814 156.0 183.061661 328.0 184.089035 160.0 187.088013 144.0 191.113525 76.0 197.067093 180.0 200.692566 84.0 210.482727 120.0 212.091187 148.0 214.110382 152.0 216.721802 88.0 217.085785 112.0 224.069702 56.0 225.068832 152.0 229.117691 172.0 242.096695 100.0 245.100433 108.0 246.379593 64.0 252.044266 268.0 256.09848 120.0 259.123016 180.0 261.142578 100.0 269.578125 136.0 271.112854 100.0 273.143707 188.0 279.081238 100.0 282.984833 216.0 283.115417 84.0 284.120911 72.0 285.736816 60.0 310.991791 152.0 315.832855 56.0 318.832214 140.0 319.913452 140.0 356.606262 64.0 371.165131 80.0 371.199646 112.0 410.941956 116.0 411.393951 152.0 412.820129 68.0 513.005249 56.0 528.308899 40.0 532.00238 60.0 546.058289 20.0 563.198425 100.0 660.021057 164.0 754.411316 152.0 755.477661 124.0 850.585815 144.0 867.877136 44.0 880.310181 200.0 885.449097 160.0 891.71991 132.0 897.905518 216.0 902.898132 112.0 914.573181 192.0 921.32666 172.0 937.819275 184.0 946.757141 224.0 956.272827 164.0 977.760559 152.0 983.456909 192.0 988.456299 212.0 1003.681946 224.0 1005.094788 32.0 1018.217224 196.0 1022.909485 156.0 1043.894165 180.0 1056.231567 180.0 1062.657715 84.0 1067.886841 156.0 1082.550781 152.0 1116.058105 228.0 1116.250854 44.0 1125.04541 148.0 1129.03418 128.0 1151.622192 216.0 1157.56665 128.0 1166.909546 124.0 1181.018188 208.0 1187.648193 264.0 1198.130859 36.0 1204.290527 164.0 1210.971558 200.0 1212.869995 180.0 1220.116943 184.0 1221.326904 188.0 1228.487427 200.0 1231.614502 232.0 1238.398804 168.0 1240.360596 140.0 1241.699829 212.0 1242.078491 156.0 1248.736816 160.0 1248.90564 148.0 1249.032227 160.0 1259.499268 120.0 1264.575684 200.0 1264.752686 144.0 1283.963623 132.0 1284.691162 144.0 1286.639282 200.0 1291.984741 136.0 1302.981812 96.0 1303.312256 212.0 1305.885742 92.0 1306.583496 208.0 1307.612427 84.0 1326.036011 92.0 1328.595459 180.0 1328.675293 128.0 1330.075806 124.0 1332.813599 84.0 1337.424194 40.0 1347.384888 192.0 1354.319336 180.0 1363.188843 100.0 1364.769165 148.0 1365.283813 108.0 1366.563721 184.0 1367.34375 144.0 1371.740723 260.0 1372.30835 192.0 1375.318115 196.0 1375.613403 52.0 1380.600464 84.0 1381.229126 160.0 1387.30835 160.0 1390.007935 164.0 1392.390869 48.0 1394.441284 164.0 1397.095825 184.0 1402.330322 272.0 1402.844604 136.0 1410.959106 68.0 1412.589233 136.0 1415.807495 172.0 1418.219971 168.0 1422.758057 212.0 1423.591431 164.0 1424.372437 188.0 1429.913696 156.0 1430.771729 108.0 1435.043335 216.0 1438.626831 72.0 1449.994873 60.0 1450.214722 52.0 1450.874146 204.0 1451.374512 140.0 1451.753662 212.0 1464.818359 196.0 1466.616455 124.0 1466.669922 128.0 1468.133667 188.0 1468.54541 148.0 1489.494263 176.0 1489.586426 200.0 1489.728394 212.0 1492.614502 152.0 1492.937378 184.0 1494.383423 228.0 1496.376831 124.0 1498.071045 80.0 1502.249023 176.0 1502.835327 192.0 END IONS BEGIN IONS PEPMASS=443.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160270-01!8-(2-methylbut-2-enoyl)-11-(3-methylbut-2enoyl)-2-oxo-1(10),3-guaiadien-12,6-olide" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=C\C=C(/C)C(=O)O[C@H]1CC(C)=C2[C@H]([C@@H]3OC(=O)[C@@](C)(OC(=O)\C=C(\C)C)C13)C(C)=CC2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078783 SCANS=2526 95.937782 188.0 96.474609 176.0 96.695633 152.0 96.967857 188.0 97.040382 288.0 97.778954 124.0 97.841934 164.0 97.960091 112.0 98.042839 136.0 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1462.192627 180.0 1467.456055 164.0 1469.14917 172.0 1472.889404 152.0 1473.11853 168.0 1476.045654 144.0 1482.628784 148.0 1485.948853 164.0 1488.274414 128.0 1490.217529 216.0 1504.109741 264.0 END IONS BEGIN IONS PEPMASS=279.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160256-01!Sparteine-15-carboxylic acid M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C1CCC[C@@H]2[C@@H]3C[C@@H](C[N@@]12)[C@@H]4CCCCN4C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078784 SCANS=2671 100.316177 148.0 104.167755 176.0 108.653366 172.0 110.499191 152.0 116.30587 180.0 119.795891 196.0 121.027794 992.0 121.049507 176.0 122.406517 192.0 122.633423 40.0 123.815384 84.0 136.81369 136.0 140.906036 144.0 143.192673 176.0 146.827576 68.0 146.958542 232.0 148.794708 192.0 148.929016 164.0 148.994598 124.0 149.023102 7892.0 149.05777 184.0 149.095993 192.0 149.169571 84.0 149.230347 44.0 149.300858 152.0 149.456528 72.0 150.027344 804.0 150.150772 40.0 150.5168 60.0 151.020218 140.0 151.244431 112.0 152.961029 52.0 154.41777 48.0 157.22403 40.0 159.153961 68.0 167.031815 260.0 169.073364 180.0 169.96994 124.0 171.960693 132.0 202.068085 248.0 216.95343 68.0 219.0495 184.0 235.112274 140.0 277.126495 144.0 348.50119 80.0 384.031616 64.0 786.734924 64.0 864.737793 96.0 894.33728 128.0 1010.092407 184.0 1070.132324 208.0 1107.392212 160.0 1137.744995 140.0 1238.028198 204.0 1256.168213 260.0 1301.072144 108.0 1302.235352 136.0 1357.221924 140.0 1373.216064 188.0 1382.850098 160.0 1385.530518 108.0 1406.470337 164.0 1461.743286 128.0 1468.004761 108.0 1469.835449 164.0 1495.884766 144.0 END IONS BEGIN IONS PEPMASS=363.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160174-01!HUMULONE M+H PI=Dorrestein 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1095.067749 56.0 1103.090942 144.0 1106.252808 72.0 1108.020996 152.0 1117.401611 196.0 1119.098755 204.0 1120.717163 112.0 1131.034668 260.0 1137.019653 184.0 1141.17749 172.0 1141.338867 172.0 1145.807739 184.0 1150.082886 148.0 1155.921875 100.0 1157.025024 184.0 1176.713257 256.0 1181.107178 108.0 1188.265625 124.0 1194.255493 184.0 1197.703735 136.0 1204.421875 164.0 1210.618408 168.0 1212.509644 104.0 1214.915649 76.0 1231.181519 252.0 1237.53064 36.0 1238.517944 144.0 1249.616211 140.0 1255.504761 136.0 1267.011597 100.0 1269.286621 168.0 1270.783203 44.0 1271.904419 224.0 1272.770508 176.0 1278.848389 80.0 1284.063599 216.0 1285.782837 208.0 1288.932007 160.0 1293.08667 68.0 1294.769043 156.0 1299.564453 124.0 1302.665771 68.0 1303.104004 184.0 1310.39917 204.0 1310.615356 28.0 1312.583008 84.0 1317.360718 208.0 1322.132568 136.0 1323.65271 236.0 1327.456909 100.0 1328.261841 140.0 1330.075928 100.0 1333.227905 80.0 1334.245483 148.0 1335.008911 60.0 1336.696411 148.0 1336.936646 176.0 1338.960449 212.0 1340.213257 136.0 1342.166626 172.0 1345.632202 188.0 1350.791504 88.0 1351.932739 60.0 1351.984009 44.0 1352.364624 152.0 1352.554932 168.0 1353.997192 192.0 1359.077026 192.0 1365.489868 192.0 1370.81958 84.0 1373.429321 204.0 1375.45105 176.0 1376.093262 264.0 1377.363403 48.0 1378.900146 184.0 1386.107788 92.0 1386.700684 196.0 1387.049072 80.0 1387.175049 152.0 1389.792847 200.0 1390.267822 144.0 1392.881104 176.0 1396.961914 208.0 1397.363647 104.0 1401.004028 68.0 1402.032227 156.0 1403.068237 44.0 1403.455933 132.0 1403.791504 184.0 1404.611816 196.0 1407.365601 92.0 1408.045044 232.0 1409.359741 64.0 1410.95166 44.0 1417.290771 192.0 1420.799438 152.0 1422.83313 176.0 1423.598999 96.0 1423.816772 144.0 1424.184814 108.0 1426.491577 152.0 1427.822388 132.0 1429.665405 108.0 1430.365356 120.0 1432.752441 144.0 1438.913696 144.0 1439.683838 200.0 1442.471802 48.0 1443.091675 184.0 1447.760254 168.0 1449.654053 160.0 1449.858643 144.0 1450.563477 232.0 1452.853516 104.0 1453.043213 32.0 1455.904663 168.0 1457.173096 152.0 1460.358154 172.0 1460.555908 116.0 1465.214478 92.0 1467.134888 196.0 1468.11853 232.0 1470.185791 152.0 1471.093994 136.0 1473.629395 260.0 1473.713501 76.0 1473.9198 136.0 1474.806274 64.0 1475.723511 164.0 1481.869263 116.0 1488.572754 168.0 1489.072021 160.0 1489.225586 152.0 1489.901489 156.0 1490.877319 168.0 1491.522827 252.0 1495.922607 140.0 1498.263672 196.0 1499.581299 168.0 END IONS BEGIN IONS PEPMASS=237.039 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160271-01!2,3,5,8-Tetrahydroxy-6-methyl-1,4-naphthoquinone" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O)C2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000078787 SCANS=1830 105.032799 152.0 106.981499 104.0 107.049438 148.0 107.185387 72.0 107.659828 104.0 133.031677 188.0 134.039017 252.0 135.040894 160.0 138.050201 216.0 145.025101 192.0 146.033478 136.0 146.136917 112.0 149.787567 32.0 163.036453 172.0 163.932114 48.0 163.957596 44.0 164.503418 224.0 168.97757 164.0 173.027008 128.0 190.094162 124.0 191.032669 268.0 209.044357 1176.0 210.049866 136.0 211.046173 216.0 219.027893 64.0 235.161026 156.0 237.038452 376.0 245.044678 212.0 916.403931 120.0 1417.470703 216.0 END IONS BEGIN IONS PEPMASS=297.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-A04_GA4_01_17877.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160228-01!3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-chromen-2-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC4=C(OCCO4)C=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078788 SCANS=2108 95.002419 224.0 95.109138 164.0 95.270309 164.0 95.721519 176.0 95.768257 84.0 95.885155 260.0 96.264809 136.0 96.480469 208.0 96.556725 128.0 96.732819 196.0 97.030579 100.0 97.912811 132.0 97.944328 116.0 98.239998 196.0 98.293266 108.0 98.517944 200.0 98.632942 136.0 98.785255 144.0 98.955391 140.0 99.020729 196.0 99.552208 168.0 99.874161 156.0 100.501663 196.0 100.633392 180.0 100.861122 200.0 101.113129 136.0 101.146248 204.0 101.923256 88.0 102.228683 188.0 102.400009 212.0 102.631744 116.0 102.740654 224.0 103.059631 112.0 103.104088 52.0 103.245598 208.0 103.443878 172.0 104.070297 160.0 104.442184 144.0 104.466591 140.0 105.028778 124.0 105.132828 176.0 105.18589 128.0 105.551254 176.0 105.582253 208.0 105.66407 180.0 106.311531 188.0 106.539436 156.0 106.599014 268.0 106.965096 144.0 107.012436 180.0 107.049728 456.0 107.792091 152.0 108.166412 172.0 108.313431 184.0 108.551758 212.0 108.694885 148.0 108.898323 112.0 109.799469 220.0 109.872475 136.0 110.07283 148.0 110.292191 144.0 110.449005 108.0 110.746216 164.0 111.245247 260.0 111.598183 96.0 111.642342 52.0 111.690712 296.0 111.715958 116.0 111.905357 112.0 112.099136 188.0 112.147606 148.0 112.175003 116.0 112.398552 168.0 112.51252 124.0 112.787132 216.0 112.873802 172.0 112.996277 128.0 113.189079 64.0 113.396683 144.0 113.56205 180.0 113.759377 92.0 113.901642 204.0 114.254509 216.0 114.409859 136.0 114.497154 64.0 114.748589 116.0 115.054161 1748.0 115.40403 56.0 116.055878 272.0 116.07634 356.0 116.162132 140.0 116.914101 76.0 117.004501 56.0 117.058327 180.0 117.116478 128.0 117.131554 216.0 117.778633 88.0 118.635506 84.0 119.019508 180.0 119.186752 184.0 119.338745 112.0 120.002937 160.0 120.055275 160.0 120.223244 188.0 120.282166 48.0 120.966339 92.0 121.021065 124.0 121.036392 60.0 121.29052 152.0 121.343765 124.0 121.358475 192.0 121.626434 132.0 122.105064 232.0 122.289871 220.0 122.311882 188.0 122.333893 168.0 122.540901 240.0 122.739258 160.0 122.959854 152.0 123.131798 176.0 123.202728 236.0 123.246033 240.0 123.600685 240.0 124.114555 120.0 124.311966 172.0 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1188.571045 160.0 1191.502808 152.0 1201.34729 104.0 1201.85083 80.0 1202.87915 140.0 1216.606323 132.0 1223.746216 284.0 1227.571533 196.0 1229.496948 52.0 1232.457764 48.0 1244.322388 112.0 1249.698975 156.0 1251.993652 116.0 1254.11438 256.0 1258.375122 64.0 1258.848145 184.0 1260.176147 140.0 1261.730957 144.0 1262.331909 228.0 1274.360474 244.0 1274.523804 160.0 1277.588135 116.0 1281.069214 152.0 1282.430176 64.0 1282.565552 196.0 1283.549438 112.0 1291.955688 136.0 1296.796143 56.0 1301.509277 148.0 1301.703125 128.0 1305.734741 164.0 1306.302856 140.0 1306.475586 184.0 1307.115845 160.0 1308.173828 100.0 1313.852417 184.0 1317.794312 164.0 1322.248657 140.0 1326.41333 60.0 1328.559814 196.0 1331.463135 200.0 1334.180664 140.0 1338.072876 144.0 1342.481079 56.0 1353.720093 216.0 1358.24939 204.0 1360.230591 116.0 1369.694092 152.0 1374.434448 120.0 1375.356934 140.0 1377.092041 232.0 1378.599121 124.0 1380.498901 152.0 1381.763794 188.0 1383.724976 140.0 1384.139648 176.0 1386.791748 112.0 1387.562622 92.0 1390.225464 88.0 1390.552002 116.0 1397.148193 252.0 1403.652466 104.0 1407.838745 148.0 1409.295288 160.0 1410.079956 140.0 1411.485352 124.0 1414.455444 192.0 1418.590332 72.0 1418.710205 236.0 1419.640015 164.0 1422.776245 144.0 1425.036865 220.0 1432.37915 144.0 1438.275757 148.0 1448.824463 172.0 1451.052612 144.0 1457.48877 164.0 1460.613403 104.0 1461.412109 216.0 1462.325317 156.0 1462.72876 128.0 1465.234131 136.0 1466.361816 232.0 1471.823853 44.0 1471.991821 144.0 1474.489868 140.0 1475.582886 168.0 1479.813843 68.0 1481.138672 168.0 1481.598267 108.0 1482.157593 176.0 1482.418091 104.0 1483.73645 228.0 1485.446533 204.0 1486.911987 136.0 1487.134521 64.0 1488.631592 236.0 1489.991089 116.0 1491.013062 164.0 1493.919434 220.0 1496.343628 108.0 1500.781494 144.0 1503.728271 180.0 END IONS BEGIN IONS PEPMASS=217.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160211-01!2,3-Dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@@]12CCCN1C(=O)C3=C(NC2=O)C=CC=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000078794 SCANS=1456 96.171654 120.0 98.060417 132.0 99.599739 96.0 101.957336 104.0 102.817253 216.0 104.050797 120.0 104.316078 168.0 106.065163 160.0 106.081818 164.0 107.401932 148.0 111.913887 272.0 113.723434 172.0 114.998329 156.0 116.727165 172.0 116.933678 168.0 117.058487 172.0 117.509018 160.0 118.05941 148.0 118.429901 156.0 118.464561 196.0 119.070473 216.0 119.304375 164.0 120.0467 1040.0 120.430923 124.0 121.030113 124.0 121.054207 224.0 121.439911 84.0 121.657143 92.0 123.39534 188.0 125.832558 156.0 128.055725 208.0 128.487549 120.0 129.065903 176.0 129.192398 120.0 130.027252 172.0 130.070694 160.0 131.072052 344.0 132.047623 428.0 132.074478 152.0 133.046066 172.0 136.346817 152.0 136.921448 40.0 142.102386 220.0 142.948257 172.0 143.073669 184.0 144.085526 424.0 145.037964 164.0 145.061935 116.0 146.024826 144.0 146.065659 140.0 146.098801 220.0 147.051254 352.0 147.094559 140.0 147.396439 32.0 147.935776 44.0 148.040497 1228.0 148.134338 36.0 149.540207 192.0 150.056625 168.0 154.065811 192.0 155.057434 340.0 156.074463 220.0 156.564499 60.0 160.879684 164.0 161.18277 60.0 162.037949 152.0 170.06218 84.0 171.091553 208.0 172.079376 368.0 172.259796 36.0 172.780014 76.0 173.104935 168.0 174.064285 216.0 175.044434 192.0 182.907303 160.0 183.532318 216.0 184.0616 888.0 184.174591 60.0 184.696259 80.0 184.761169 196.0 184.785522 36.0 185.075119 176.0 189.09848 280.0 190.096115 104.0 190.925735 132.0 194.525879 188.0 197.060883 116.0 198.916809 192.0 199.086502 404.0 200.069351 56.0 200.089066 96.0 202.962448 160.0 203.090057 180.0 203.99585 128.0 208.03801 152.0 210.144623 184.0 210.745178 276.0 215.954544 112.0 216.545761 224.0 216.759613 108.0 216.783051 224.0 217.035141 52.0 217.097336 1984.0 217.304489 48.0 217.321487 108.0 217.444656 152.0 217.580841 52.0 217.607269 88.0 218.102341 172.0 219.104233 132.0 219.932846 76.0 229.64563 128.0 234.35144 20.0 259.018372 156.0 291.89035 120.0 373.695526 144.0 373.722443 68.0 519.038452 112.0 565.48999 96.0 831.611816 20.0 942.860657 156.0 947.602905 116.0 1022.637756 220.0 1134.82373 120.0 1141.343262 228.0 1141.397095 60.0 1147.200562 132.0 1168.601196 164.0 1178.569336 212.0 1248.356934 92.0 1298.955444 108.0 1338.961914 60.0 1350.603027 192.0 1369.304199 128.0 1372.841553 76.0 1380.388428 116.0 1402.720703 188.0 1457.579834 100.0 1479.17041 176.0 1492.188721 176.0 1499.069824 128.0 END IONS BEGIN IONS PEPMASS=258.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160303-01!17-Methylmorphinan-3-ol M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CN1CC[C@@]23CCCC[C@H]2C1CC4=C3C=C(O)C=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078795 SCANS=1466 94.958252 212.0 94.998291 56.0 95.028755 132.0 95.042915 152.0 95.083885 172.0 95.112778 180.0 95.149658 112.0 95.203262 204.0 95.250641 232.0 95.275894 116.0 95.35965 152.0 95.450813 128.0 95.47506 264.0 95.522774 120.0 95.56752 152.0 95.592812 140.0 95.638504 104.0 95.66288 364.0 95.704376 216.0 95.721283 88.0 95.773865 72.0 95.795296 36.0 95.859589 208.0 95.877129 184.0 95.894669 128.0 95.951057 112.0 96.013588 132.0 96.027245 164.0 96.074982 176.0 96.08976 164.0 96.156006 136.0 96.212608 132.0 96.2285 204.0 96.275047 168.0 96.300484 128.0 96.323921 144.0 96.476341 76.0 96.501755 248.0 96.521309 176.0 96.560417 172.0 96.576065 180.0 96.607941 216.0 96.623009 52.0 96.643356 40.0 96.667625 172.0 96.762329 216.0 96.788795 316.0 96.808128 176.0 96.865974 144.0 96.899055 200.0 96.946083 152.0 96.987236 140.0 97.01664 144.0 97.036247 180.0 97.061737 164.0 97.100845 140.0 97.106842 132.0 97.138222 200.0 97.176208 220.0 97.276817 192.0 97.293251 144.0 97.34758 184.0 97.389038 212.0 97.42482 156.0 97.485733 156.0 97.550591 112.0 97.57811 124.0 97.634773 152.0 97.656769 184.0 97.684303 220.0 97.735458 244.0 97.755493 196.0 97.785797 228.0 97.806305 160.0 97.857483 144.0 97.871269 232.0 97.902283 160.0 97.944069 120.0 98.036728 208.0 98.0998 164.0 98.115379 124.0 98.129562 124.0 98.158943 132.0 98.218109 204.0 98.273636 192.0 98.413483 176.0 98.431252 264.0 98.445076 336.0 98.478645 76.0 98.520126 160.0 98.542969 236.0 98.726608 168.0 98.747437 48.0 98.802826 100.0 98.832504 196.0 98.86602 136.0 98.925514 120.0 98.944664 212.0 99.132317 176.0 99.14537 180.0 99.179062 148.0 99.202805 196.0 99.232582 232.0 99.298019 188.0 99.345627 96.0 99.399193 136.0 99.50042 156.0 99.52623 228.0 99.591759 176.0 99.623543 228.0 99.678291 172.0 99.695068 176.0 99.722893 180.0 99.758667 148.0 99.778854 156.0 99.832237 64.0 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102.291901 144.0 102.305862 148.0 102.375732 172.0 102.462379 200.0 102.498604 168.0 102.549873 148.0 102.636177 120.0 102.651802 124.0 102.693161 212.0 102.716339 80.0 102.742561 200.0 102.950455 172.0 102.978821 184.0 103.009026 152.0 103.032021 208.0 103.056282 1832.0 103.105171 144.0 103.143913 212.0 103.181229 208.0 103.243477 168.0 103.304153 60.0 103.320343 236.0 103.334503 128.0 103.391518 204.0 103.587555 148.0 103.628067 148.0 103.654411 212.0 103.668594 176.0 103.764977 200.0 103.790215 176.0 103.873604 172.0 103.936256 232.0 103.972786 184.0 103.997139 140.0 104.060112 360.0 104.102707 132.0 104.120987 76.0 104.256699 184.0 104.264671 148.0 104.26963 144.0 104.294624 180.0 104.374748 196.0 104.407532 184.0 104.53569 120.0 104.559258 204.0 104.609024 128.0 104.633385 144.0 104.647636 52.0 104.672073 260.0 104.735207 140.0 104.767799 92.0 104.827087 196.0 104.857452 100.0 104.877831 180.0 104.941025 132.0 105.070663 5692.0 105.09877 192.0 105.163376 188.0 105.181747 172.0 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1468.533936 164.0 1469.838501 132.0 1470.563477 52.0 1470.78479 160.0 1470.884033 152.0 1470.975586 164.0 1471.517578 156.0 1471.609253 244.0 1471.670288 172.0 1471.830688 212.0 1472.036865 184.0 1473.549194 176.0 1473.934814 152.0 1474.122192 292.0 1474.343872 68.0 1474.618896 228.0 1474.984985 152.0 1475.360352 236.0 1475.475098 52.0 1475.842041 156.0 1476.033203 132.0 1476.505615 92.0 1477.256836 96.0 1477.357056 152.0 1478.167358 148.0 1478.243774 224.0 1478.83313 144.0 1479.055054 200.0 1479.162231 176.0 1479.575562 108.0 1480.042603 132.0 1480.22644 184.0 1480.417847 172.0 1480.953979 48.0 1481.022827 144.0 1481.076416 120.0 1481.842529 68.0 1482.018677 152.0 1482.233276 180.0 1482.598877 276.0 1482.731323 120.0 1482.861694 128.0 1483.106934 152.0 1483.804443 48.0 1484.195557 116.0 1484.8396 176.0 1485.023682 208.0 1485.564941 192.0 1485.69104 164.0 1486.036255 136.0 1486.427612 132.0 1486.508423 152.0 1486.665527 140.0 1486.776611 192.0 1487.310181 40.0 1487.379272 324.0 1487.786133 156.0 1488.177612 96.0 1488.953125 168.0 1489.137451 132.0 1489.705933 128.0 1489.990112 176.0 1490.082275 188.0 1490.15918 148.0 1490.41272 140.0 1490.996704 112.0 1491.119629 168.0 1491.680786 152.0 1491.842529 152.0 1492.042114 164.0 1492.12146 228.0 1492.634033 264.0 1492.849365 116.0 1493.11084 176.0 1493.603027 132.0 1493.687744 236.0 1493.840942 200.0 1494.541626 144.0 1495.018677 156.0 1495.195679 228.0 1495.272705 156.0 1496.17749 176.0 1496.558228 220.0 1497.550171 108.0 1497.705566 60.0 1497.952148 48.0 1498.468262 116.0 1498.831055 132.0 1498.938232 200.0 1499.046997 184.0 1500.040283 176.0 1500.549072 180.0 1501.111938 60.0 1501.528442 160.0 1502.091431 108.0 1502.230347 172.0 1502.407715 148.0 1502.693115 128.0 1502.770386 60.0 1503.304443 168.0 1503.858398 184.0 1504.074463 196.0 END IONS BEGIN IONS PEPMASS=206.045 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00094846-03!XANTHURENIC ACID M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)C1=NC2=C(C=CC=C2O)C(=C1)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078796 SCANS=1213 97.633202 172.0 100.994987 132.0 101.385391 256.0 102.891937 156.0 103.057549 360.0 104.050201 776.0 105.034363 508.0 105.072456 340.0 106.930115 176.0 108.054703 172.0 108.616089 96.0 109.966438 180.0 110.064552 172.0 110.804955 196.0 111.041817 160.0 111.716057 108.0 113.897545 200.0 114.791397 176.0 114.900177 116.0 115.000465 164.0 115.054207 208.0 116.061523 132.0 116.338287 124.0 117.068916 648.0 119.674217 60.0 120.046822 196.0 120.782822 156.0 121.856987 204.0 122.171364 240.0 123.490425 180.0 125.486748 120.0 127.52829 180.0 129.067917 152.0 129.903702 68.0 130.028488 128.0 130.04892 36.0 130.651077 124.0 131.079117 184.0 131.925842 136.0 132.044144 4464.0 132.122513 52.0 132.159119 44.0 132.326202 168.0 132.463608 76.0 132.862473 80.0 133.045639 192.0 133.064438 136.0 133.250458 76.0 133.282623 116.0 133.457306 32.0 133.742569 80.0 133.855377 152.0 133.910645 64.0 134.041946 164.0 134.062698 156.0 134.104172 108.0 135.044403 204.0 137.210373 92.0 141.225906 148.0 143.00061 152.0 144.0569 68.0 145.064011 596.0 145.325729 64.0 147.07695 332.0 148.076202 132.0 148.093155 156.0 149.057739 200.0 149.469635 172.0 150.069443 224.0 154.113724 68.0 158.0923 152.0 159.079315 336.0 160.009949 200.0 160.036194 2096.0 160.090073 312.0 160.829208 64.0 160.92009 180.0 161.044037 228.0 161.101227 192.0 162.50444 96.0 164.068527 96.0 165.089828 164.0 172.186661 80.0 174.073593 280.0 175.074066 140.0 176.07901 152.0 176.269028 68.0 176.382675 80.0 176.834961 124.0 177.221588 184.0 177.974838 76.0 178.050018 1704.0 178.671173 120.0 179.058014 192.0 179.105072 128.0 179.35553 40.0 179.969116 36.0 180.019836 60.0 180.054565 124.0 188.803116 44.0 189.109528 80.0 190.909225 68.0 191.104492 164.0 206.047684 200.0 206.962906 196.0 217.806961 112.0 253.80455 92.0 340.45459 96.0 484.948212 20.0 769.34491 20.0 773.65686 184.0 925.784302 260.0 938.691284 132.0 960.487854 120.0 990.247986 156.0 990.423401 152.0 992.460083 72.0 993.519958 92.0 994.335693 120.0 1013.65802 260.0 1021.498779 48.0 1077.8573 144.0 1130.764404 84.0 1156.244629 164.0 1189.664185 196.0 1202.05957 176.0 1227.949707 140.0 1230.287231 172.0 1255.257812 156.0 1269.846924 172.0 1272.799072 196.0 1286.140259 144.0 1298.030273 172.0 1300.218262 140.0 1344.714111 208.0 1358.271973 140.0 1375.88147 124.0 1397.998779 188.0 1403.928589 72.0 1406.442871 144.0 1408.660522 112.0 1412.839233 96.0 1413.752075 160.0 1418.238159 108.0 1429.157104 120.0 1457.397461 172.0 1465.531006 164.0 1474.604248 48.0 1489.207153 144.0 1500.881226 72.0 END IONS BEGIN IONS PEPMASS=414.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160332-01!N-(2-(2,3,4',5'-tetramethoxychalcon-2-yl)-ethyl)-acetamide" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=CC(\C=C\C(=O)C2=CC(OC)=C(OC)C=C2CCNC(C)=O)=C1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078797 SCANS=1994 95.033165 204.0 95.054504 108.0 95.277786 216.0 95.530502 196.0 95.621956 136.0 95.754341 116.0 96.263329 172.0 96.357079 212.0 96.439156 196.0 96.546677 124.0 97.20488 384.0 97.48175 40.0 97.9953 120.0 98.093834 112.0 98.115517 44.0 98.133263 88.0 98.296974 176.0 98.443047 104.0 98.682137 36.0 99.239426 176.0 99.286072 128.0 99.339622 176.0 99.371361 236.0 99.931641 180.0 100.005264 132.0 100.108788 156.0 100.240257 52.0 100.529404 180.0 100.581291 124.0 100.772888 136.0 100.850937 136.0 101.060913 240.0 101.104935 140.0 101.205017 156.0 101.425385 200.0 101.503571 88.0 101.533653 116.0 101.633949 200.0 101.682106 128.0 101.728271 148.0 101.814606 188.0 102.045471 312.0 102.108025 128.0 102.228729 160.0 103.053734 1372.0 103.338493 132.0 103.459923 140.0 103.557121 160.0 103.581421 96.0 103.668541 144.0 104.001144 160.0 104.023476 144.0 104.059059 376.0 104.226562 128.0 104.259071 128.0 104.476631 144.0 104.511223 116.0 104.590584 200.0 104.657768 116.0 104.708672 192.0 104.749413 152.0 104.810532 64.0 104.967476 200.0 105.030746 416.0 105.069626 1032.0 105.457436 204.0 105.52774 148.0 105.614868 208.0 105.629189 56.0 105.651688 68.0 105.715111 192.0 105.768326 140.0 105.852264 176.0 106.041725 240.0 106.073715 172.0 106.147331 144.0 106.233475 68.0 106.500313 60.0 106.664696 144.0 106.777779 108.0 106.979416 68.0 107.022652 136.0 107.0495 604.0 107.076195 188.0 107.208038 152.0 107.2575 92.0 107.587555 88.0 107.616455 56.0 107.874695 136.0 107.919586 196.0 107.976006 164.0 108.247101 152.0 108.307159 48.0 108.966881 144.0 109.049942 144.0 109.137253 84.0 109.345268 176.0 109.381958 32.0 109.461845 180.0 109.707695 44.0 109.778587 184.0 109.949646 264.0 110.020615 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148.052551 5376.0 148.112411 68.0 148.1754 64.0 148.371689 32.0 148.495361 84.0 148.781677 100.0 148.876373 244.0 149.029083 208.0 149.056549 560.0 149.081406 140.0 149.287064 212.0 149.598495 148.0 149.785995 160.0 150.028885 160.0 150.067642 4020.0 150.136948 56.0 150.188171 92.0 150.339432 96.0 150.468506 132.0 150.649506 52.0 150.766785 88.0 151.074402 928.0 151.121353 188.0 151.162949 64.0 151.197205 128.0 151.44693 116.0 151.559616 96.0 151.775314 220.0 151.804733 68.0 151.866043 128.0 152.032867 72.0 152.077423 356.0 152.20224 152.0 152.256271 164.0 152.272781 116.0 152.374176 152.0 152.391373 128.0 152.546188 128.0 153.161362 104.0 153.306717 112.0 153.343674 176.0 153.659302 132.0 153.723465 108.0 154.281647 148.0 154.645264 36.0 154.687347 144.0 154.979568 168.0 155.063828 148.0 155.177856 148.0 155.334076 124.0 155.415955 132.0 155.768478 164.0 156.121399 140.0 156.27562 196.0 156.661499 128.0 157.025421 184.0 157.087769 52.0 157.110229 204.0 157.437195 132.0 157.85202 112.0 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1499.70813 100.0 1500.748779 160.0 1501.288574 224.0 END IONS BEGIN IONS PEPMASS=415.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00022001-07!PODOPHYLLOTOXIN M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C(=CC(=C1)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)C4=CC5=C(OCO5)C=C24)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000078798 SCANS=1941 95.176842 72.0 96.048698 200.0 96.396202 188.0 97.442505 184.0 97.55452 200.0 98.160919 220.0 98.933434 148.0 99.087906 196.0 99.373398 88.0 100.70713 220.0 101.503624 192.0 101.627983 124.0 102.869698 148.0 103.056084 68.0 103.194946 56.0 103.549072 212.0 104.246933 132.0 104.281479 148.0 104.75354 188.0 105.034836 168.0 105.071945 208.0 105.240952 120.0 106.862167 192.0 107.18219 168.0 107.490601 176.0 107.536003 228.0 107.849945 88.0 109.309952 268.0 109.395279 188.0 109.526466 236.0 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188.013535 152.0 188.048004 652.0 188.764755 68.0 189.055267 1548.0 189.476395 48.0 189.585983 148.0 190.055573 192.0 190.139954 64.0 191.070114 372.0 191.498108 72.0 192.075073 192.0 192.101746 48.0 193.087799 144.0 194.303787 148.0 194.7146 204.0 195.066666 272.0 195.10083 156.0 195.16478 160.0 195.952423 116.0 196.069458 208.0 196.225555 120.0 197.060043 172.0 199.057114 188.0 199.082382 132.0 199.756927 176.0 200.043304 124.0 201.054489 1176.0 202.07019 208.0 202.531616 96.0 203.03894 164.0 203.069839 772.0 203.649124 40.0 204.073441 176.0 204.952011 40.0 205.080261 180.0 205.710632 136.0 207.002914 144.0 207.078964 172.0 208.09906 340.0 208.379669 200.0 208.589462 200.0 209.055435 284.0 210.407181 116.0 211.073471 204.0 212.024078 68.0 212.050171 136.0 212.076248 100.0 215.039993 156.0 217.043854 72.0 217.272614 68.0 219.065659 1356.0 219.732101 64.0 220.064194 204.0 221.096237 148.0 221.251129 68.0 221.535416 128.0 221.994827 68.0 223.03392 152.0 224.048874 208.0 225.059677 152.0 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291.098022 512.0 292.061829 184.0 292.101318 156.0 293.07428 284.0 293.116058 132.0 293.490601 64.0 293.992035 80.0 294.25827 112.0 294.336792 128.0 295.085052 172.0 296.095215 184.0 296.594696 36.0 296.759247 44.0 297.080566 744.0 298.083221 768.0 298.875 196.0 299.082123 192.0 303.063202 84.0 304.071045 200.0 305.081238 668.0 306.090576 1080.0 306.123383 128.0 307.046875 232.0 307.097626 420.0 308.092804 128.0 308.219788 64.0 309.078552 376.0 309.10614 168.0 311.896027 124.0 312.040161 56.0 312.099548 528.0 312.627563 124.0 312.726105 48.0 313.107788 372.0 313.395172 136.0 314.110809 160.0 314.234283 76.0 314.707245 100.0 314.753143 44.0 315.071014 284.0 316.082184 156.0 317.05246 164.0 317.077271 104.0 318.049042 160.0 318.090424 288.0 318.610107 68.0 319.093231 136.0 320.104584 816.0 320.880676 32.0 321.073975 140.0 321.107788 748.0 321.843994 108.0 322.08136 164.0 322.118317 420.0 322.622833 52.0 322.944641 68.0 323.078217 364.0 323.102112 180.0 323.678284 64.0 325.094177 104.0 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608.759827 68.0 632.138367 92.0 670.086121 52.0 696.487549 44.0 704.642151 52.0 720.58606 108.0 722.660522 112.0 725.300598 40.0 777.691895 168.0 780.897705 64.0 814.573181 164.0 933.551453 148.0 933.879883 140.0 953.634583 140.0 957.024109 76.0 977.91687 36.0 1018.733215 92.0 1031.311523 156.0 1051.181641 68.0 1063.224609 52.0 1065.133423 96.0 1069.424805 116.0 1090.28125 136.0 1098.597168 152.0 1107.043945 72.0 1112.361206 20.0 1128.068481 108.0 1132.015869 192.0 1146.681152 200.0 1161.623901 164.0 1162.920532 200.0 1163.557983 180.0 1172.931885 156.0 1180.24353 200.0 1186.103638 116.0 1199.417847 212.0 1214.539673 128.0 1222.605835 180.0 1234.450928 184.0 1236.528687 188.0 1237.410645 248.0 1248.602539 176.0 1271.66272 204.0 1272.209351 88.0 1272.862549 152.0 1274.105469 224.0 1278.293213 196.0 1285.019409 208.0 1314.372437 220.0 1315.714844 132.0 1316.43689 168.0 1333.832031 156.0 1337.308716 132.0 1346.44397 96.0 1356.951538 236.0 1363.770996 196.0 1368.088745 132.0 1369.244751 168.0 1377.74939 176.0 1405.270752 52.0 1409.041016 148.0 1411.529907 168.0 1415.69043 204.0 1431.151123 160.0 1437.067749 204.0 1443.29895 156.0 1449.84668 136.0 1458.384766 112.0 1469.998657 116.0 1474.198608 160.0 1481.038208 152.0 1484.709229 184.0 1488.000977 216.0 1499.23877 220.0 1503.950928 184.0 END IONS BEGIN IONS PEPMASS=456.275 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-C04_GC4_01_17900.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160314-01!1,2,3,4-Tetrahydro-6,7-dimethoxy-1-methylisoquinolinyl-8,12dihydro-5,6-epoxy-2-hydroxyalantolactone" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C(OC)C=C2[C@H](C)N(C[C@@H]3[C@H]4[C@@H]5O[C@@]56[C@@H](C)CCC[C@]6(C)C[C@H]4OC3=O)CCC2=C1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078799 SCANS=1873 94.957626 232.0 95.009995 152.0 95.047752 468.0 95.084503 340.0 95.291504 156.0 95.333252 168.0 95.386726 32.0 95.446991 140.0 95.481995 232.0 95.522842 180.0 95.604553 140.0 95.649323 40.0 95.766144 200.0 95.865501 104.0 96.001953 144.0 96.083832 176.0 96.138512 140.0 96.224396 40.0 96.454903 144.0 96.812943 60.0 96.830566 104.0 96.967705 204.0 97.028419 152.0 97.049599 160.0 97.064903 520.0 97.100044 308.0 97.173599 144.0 97.226578 44.0 97.360077 256.0 97.389534 372.0 97.456329 164.0 97.481873 188.0 97.722122 148.0 97.794563 176.0 97.84771 132.0 97.926476 192.0 98.017097 84.0 98.062416 144.0 98.103813 124.0 98.147186 132.0 98.2024 216.0 98.228043 144.0 98.297096 120.0 98.537979 152.0 98.551811 140.0 98.674347 140.0 98.715866 156.0 98.737617 180.0 98.779152 56.0 98.887978 160.0 98.929543 152.0 99.044395 268.0 99.072128 100.0 99.093918 124.0 99.153366 76.0 99.315941 184.0 99.329826 196.0 99.49453 208.0 99.691162 92.0 99.764702 100.0 99.969566 220.0 100.005386 48.0 100.039223 192.0 100.26828 148.0 100.302162 208.0 100.328079 176.0 100.361969 204.0 100.377922 140.0 100.491615 176.0 100.617348 112.0 100.683243 220.0 100.762459 132.0 100.861053 108.0 100.913033 220.0 101.011024 196.0 101.041031 176.0 101.077042 140.0 101.091049 160.0 101.207146 76.0 101.243187 172.0 101.437538 212.0 101.511719 220.0 101.537788 196.0 101.56456 80.0 101.808708 244.0 101.840843 100.0 102.053856 124.0 102.07798 172.0 102.342712 212.0 102.55764 156.0 102.611549 120.0 102.714394 192.0 102.764503 124.0 102.787025 136.0 102.944473 192.0 103.052589 480.0 103.466125 72.0 103.484344 192.0 103.500542 128.0 103.541039 148.0 103.583572 204.0 103.626114 160.0 103.683167 156.0 103.747711 212.0 103.80246 204.0 103.891693 148.0 104.062172 128.0 104.171837 200.0 104.432007 172.0 104.501175 220.0 104.523552 228.0 104.6231 224.0 104.653824 128.0 104.692513 40.0 104.837143 184.0 104.857529 112.0 105.032867 152.0 105.070312 2732.0 105.09407 128.0 105.112434 148.0 105.138962 240.0 105.161407 236.0 105.247147 52.0 105.276909 188.0 105.298203 108.0 105.423798 204.0 105.443253 180.0 105.553642 164.0 105.612953 144.0 105.6866 176.0 105.719337 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32.0 1503.026001 156.0 1503.195801 96.0 END IONS BEGIN IONS PEPMASS=543.322 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-D04_GD4_01_17912.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160302-01!BELLADONNINE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=CN1C2CCC1CC(C2)OC(=O)C3CCC(C(=O)OC4CC5CCC(C4)N5C)(C6=CC=CC=C6)C7=C3C=CC=C7 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078800 SCANS=1486 99.081383 32.0 107.069443 140.0 109.425865 112.0 122.730003 116.0 123.540527 216.0 124.112663 1272.0 125.118423 152.0 128.981293 192.0 129.0672 36.0 132.815765 124.0 140.10379 132.0 141.092606 92.0 143.893616 180.0 144.613113 96.0 148.882858 52.0 173.061584 172.0 189.371185 160.0 201.127991 152.0 203.083115 164.0 205.093307 112.0 205.312836 96.0 234.860596 112.0 237.638245 20.0 243.817123 124.0 247.363403 128.0 247.504272 208.0 251.105545 120.0 263.960114 116.0 266.225189 140.0 272.657654 192.0 280.382019 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1503.681396 168.0 1504.020996 256.0 1504.22937 152.0 END IONS BEGIN IONS PEPMASS=426.301 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E04_GE4_01_17924.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160229-01!VERALODINE M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=[H][C@@]12CC[C@]3([H])[C@@H](C)[C@]4([H])CC[C@@H](C)CN4C(=O)[C@@]3([H])[C@]1([H])C[C@@]5([H])C2[C@@H](O)CC6=CC(=O)CC[C@]56C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078804 SCANS=2519 94.952621 172.0 95.048805 308.0 95.08416 308.0 95.138893 164.0 95.164131 160.0 95.405037 224.0 95.581451 164.0 96.000832 144.0 96.077408 428.0 96.487007 168.0 96.526115 140.0 96.592606 176.0 96.79615 208.0 96.809853 108.0 96.901917 168.0 96.927383 56.0 96.952858 200.0 97.065712 432.0 97.201904 212.0 97.523979 212.0 97.592781 164.0 97.756042 124.0 97.964943 192.0 97.994293 116.0 98.069481 336.0 98.096519 6184.0 98.15197 212.0 98.177605 52.0 98.240723 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140.0 1484.547241 200.0 1485.105835 48.0 1485.964966 184.0 1486.202881 176.0 1486.931885 192.0 1487.162109 100.0 1487.384644 72.0 1488.436523 228.0 1489.219727 152.0 1490.871582 96.0 1490.971436 128.0 1491.05603 144.0 1491.401855 100.0 1491.847656 160.0 1494.262451 60.0 1495.347412 184.0 1495.909302 140.0 1496.117188 156.0 1496.340454 68.0 1497.711182 220.0 1497.965332 132.0 1499.383057 176.0 1501.456787 228.0 1501.773071 148.0 1502.050781 132.0 1502.752686 208.0 1502.899292 72.0 1502.984253 88.0 1503.300537 204.0 1503.470337 168.0 1503.948853 188.0 END IONS BEGIN IONS PEPMASS=211.054 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E04_GE4_01_17924.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME=NCGC00160312-01!2-Pyridin-3-yl-thiazolidine-4-carboxylic acid M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC(=O)[C@@H]1CSC(N1)C2=CN=CC=C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00000078806 SCANS=129 95.070724 212.0 98.607742 192.0 101.518349 180.0 102.517441 96.0 104.051811 164.0 106.065735 696.0 106.345055 156.0 107.063293 168.0 108.063675 152.0 111.554855 104.0 111.592697 28.0 115.086594 196.0 117.04422 216.0 118.045441 144.0 118.331055 120.0 118.727585 92.0 118.95974 160.0 119.020531 188.0 119.061302 2100.0 119.139984 36.0 119.213852 92.0 119.54657 96.0 119.622742 84.0 119.844879 92.0 120.067688 112.0 120.745224 124.0 120.820793 152.0 121.081261 248.0 124.021767 184.0 125.022972 196.0 126.01651 144.0 126.037216 224.0 126.537621 172.0 131.05957 148.0 132.010162 156.0 133.075439 588.0 133.095139 76.0 134.082596 180.0 134.933746 160.0 147.052063 208.0 147.090683 176.0 156.974197 144.0 160.908493 204.0 163.020935 168.0 164.056839 192.0 164.993744 168.0 165.039764 116.0 165.066605 160.0 167.060638 160.0 183.091568 160.0 211.055801 344.0 254.196335 196.0 256.195496 72.0 952.424561 116.0 1134.381958 136.0 1187.675049 72.0 1222.70459 168.0 1224.598389 264.0 1250.74292 52.0 1251.242676 168.0 1272.821533 192.0 1273.325684 172.0 1311.266113 176.0 1346.088013 244.0 1444.586914 172.0 1453.488892 232.0 1493.659424 224.0 END IONS BEGIN IONS PEPMASS=257.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E04_GE4_01_17924.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00090504-04!2',4,4'-Trihydroxychalcone" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=OC1=CC=C(C=C1)/C=C/C(=O)C2=C(O)C=C(O)C=C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078807 SCANS=1980 95.059418 120.0 95.593796 184.0 96.01458 172.0 96.231178 196.0 97.027443 132.0 99.429985 120.0 99.459755 136.0 99.805428 172.0 100.273232 144.0 101.038002 168.0 101.334305 72.0 101.594925 160.0 102.34256 68.0 103.813599 180.0 104.059113 168.0 104.225662 148.0 104.390305 112.0 104.467598 220.0 105.18692 200.0 107.051048 248.0 107.927544 168.0 108.051643 156.0 108.963852 188.0 109.028824 404.0 109.788116 132.0 109.850685 60.0 110.280823 20.0 111.835007 64.0 112.237373 260.0 114.366455 160.0 114.792542 224.0 114.997345 152.0 115.050476 184.0 116.058395 120.0 116.934845 128.0 117.036659 380.0 117.089859 56.0 118.041534 84.0 119.049789 1884.0 119.945549 208.0 120.052544 136.0 120.167984 128.0 120.523872 148.0 120.556648 36.0 120.58725 76.0 120.659378 36.0 120.740288 116.0 120.867165 156.0 122.271599 76.0 123.042717 396.0 123.879005 144.0 125.004654 156.0 125.849442 136.0 126.838249 48.0 126.990715 144.0 128.238327 212.0 128.335464 200.0 131.05101 216.0 131.084976 156.0 133.125458 68.0 134.285355 112.0 135.89537 208.0 136.97319 284.0 137.02356 8040.0 137.068619 168.0 137.200089 44.0 137.298019 68.0 137.360992 68.0 137.645721 128.0 138.027863 724.0 138.255829 52.0 139.029449 140.0 139.054993 196.0 140.056595 48.0 140.238022 88.0 140.320526 44.0 141.073608 300.0 142.013657 52.0 143.080582 156.0 145.031006 176.0 145.893967 96.0 146.558228 124.0 147.016373 180.0 147.04393 2448.0 148.06073 172.0 149.048035 172.0 150.211746 176.0 150.700012 72.0 153.072418 152.0 155.040726 172.0 155.087814 192.0 155.526825 132.0 156.008728 88.0 163.037476 156.0 164.062515 112.0 165.071991 1160.0 165.273102 80.0 166.062103 184.0 166.078384 112.0 166.423935 28.0 166.806717 80.0 168.058319 308.0 168.081543 228.0 169.063095 156.0 169.633301 48.0 170.388458 56.0 171.035965 124.0 171.075012 124.0 173.062973 176.0 177.074997 224.0 181.063354 364.0 182.067276 160.0 183.08049 588.0 184.054901 208.0 185.358673 136.0 189.401642 92.0 193.067673 88.0 194.078384 432.0 195.044464 164.0 197.056152 168.0 201.052231 140.0 209.043152 160.0 210.07579 204.0 210.972702 248.0 211.059235 340.0 211.079178 380.0 211.172211 200.0 211.698929 48.0 212.069748 108.0 213.054932 128.0 213.629028 100.0 221.061859 128.0 231.936295 228.0 234.955521 156.0 236.940018 192.0 239.072708 228.0 242.086945 148.0 257.077087 176.0 257.102631 136.0 258.096405 176.0 263.114624 56.0 313.472412 20.0 382.935638 100.0 504.746948 76.0 589.992493 116.0 735.587402 88.0 845.428833 56.0 887.169556 224.0 951.537476 140.0 967.771118 160.0 1025.195435 144.0 1123.605835 184.0 1126.790405 96.0 1178.26001 216.0 1205.261719 152.0 1214.607666 28.0 1215.301514 192.0 1215.752441 112.0 1218.849487 136.0 1226.365356 180.0 1231.591309 56.0 1233.582764 192.0 1246.014771 232.0 1277.80835 160.0 1286.90979 180.0 1292.871216 120.0 1297.326294 200.0 1321.893677 160.0 1336.929565 104.0 1348.98584 168.0 1356.796875 168.0 1385.088135 24.0 1387.651001 80.0 1392.177246 232.0 1395.424316 180.0 1395.625 220.0 1404.203613 204.0 1406.613647 172.0 1408.5625 224.0 1421.522705 228.0 1424.194702 172.0 1437.399536 88.0 1458.171875 96.0 1468.869507 132.0 1474.634155 108.0 1474.695312 160.0 1475.14624 172.0 1483.896484 188.0 1484.410156 76.0 1492.94165 188.0 1500.19458 136.0 1503.997437 268.0 END IONS BEGIN IONS PEPMASS=396.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-E04_GE4_01_17924.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160257-01!3-(6,7-Dimethoxy-isoquinolin-1-yl)-3-(3,4-dimethoxy-phenyl)-acrylic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2=C(C=C1OC)C(=NC=C2)C(=C\C(O)=O)\C3=CC(OC)=C(OC)C=C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078808 SCANS=1474 95.051514 420.0 95.57225 196.0 95.653984 144.0 95.971535 192.0 95.996887 176.0 96.03199 168.0 96.17247 64.0 96.373611 156.0 97.135155 136.0 97.514107 88.0 97.539658 156.0 97.953827 224.0 98.556557 220.0 98.592125 180.0 99.007568 144.0 99.352455 152.0 99.570793 148.0 99.646271 108.0 99.765511 172.0 99.962418 92.0 100.143578 104.0 100.466492 144.0 100.696037 136.0 100.722 188.0 100.853882 60.0 101.372215 228.0 101.494492 120.0 101.691086 116.0 101.723198 176.0 101.849701 140.0 102.094894 180.0 102.622459 160.0 102.814087 208.0 102.927132 180.0 102.955406 96.0 103.373856 164.0 103.499359 204.0 103.635063 188.0 103.94326 124.0 104.306206 180.0 104.508125 236.0 104.542717 156.0 105.02964 52.0 105.113289 84.0 105.611763 180.0 105.703819 140.0 105.879875 172.0 106.129868 184.0 106.320641 140.0 106.846649 160.0 107.130745 116.0 107.819893 84.0 108.018379 48.0 108.183922 224.0 108.337166 84.0 108.68132 156.0 108.753952 144.0 109.001083 128.0 109.023941 144.0 109.412903 120.0 109.506599 108.0 109.706635 160.0 109.787949 156.0 110.042519 184.0 110.167824 156.0 110.291107 104.0 110.376823 40.0 110.498131 168.0 110.529518 204.0 110.548347 184.0 110.726288 184.0 110.801697 136.0 110.847794 208.0 110.900185 40.0 110.935822 152.0 110.96936 180.0 111.286171 212.0 111.328171 160.0 111.62867 172.0 111.664421 64.0 111.956947 128.0 112.146561 104.0 112.22245 140.0 112.39962 168.0 112.650856 116.0 112.748055 108.0 113.221931 92.0 113.359627 156.0 113.522858 112.0 114.030235 192.0 114.119522 132.0 114.170555 220.0 114.217339 136.0 114.308029 192.0 114.446518 220.0 114.653801 80.0 114.685776 116.0 115.153023 96.0 115.311127 224.0 115.353874 252.0 115.383804 108.0 115.492859 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125.202591 136.0 125.661774 108.0 126.349876 120.0 126.723763 128.0 126.777542 136.0 127.131859 108.0 127.2845 56.0 127.754227 184.0 127.861 140.0 127.956772 88.0 127.981537 124.0 128.053757 164.0 128.278915 152.0 128.303711 192.0 128.497665 204.0 128.687256 116.0 128.746964 184.0 128.872452 128.0 129.032913 92.0 129.098495 52.0 129.229691 248.0 129.625931 240.0 129.69165 176.0 129.739258 220.0 129.757385 136.0 129.802734 128.0 129.818604 80.0 130.095413 144.0 130.643082 44.0 130.763672 96.0 130.977692 168.0 131.014145 52.0 131.128067 108.0 131.150864 160.0 131.620819 68.0 131.655075 40.0 131.766998 56.0 132.013855 96.0 132.089325 152.0 132.125931 72.0 132.15567 108.0 132.219742 132.0 132.274673 180.0 132.3983 176.0 132.604492 140.0 132.820023 124.0 132.962265 180.0 133.03801 196.0 133.24469 216.0 133.605637 56.0 133.690765 132.0 133.897964 160.0 134.40741 164.0 134.571289 92.0 134.744507 140.0 135.04512 256.0 135.079697 40.0 135.19075 180.0 135.243988 100.0 135.533463 144.0 135.62616 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1479.373047 152.0 1483.387085 248.0 1484.322388 152.0 1485.012573 116.0 1486.270752 168.0 1488.550415 144.0 1489.679443 212.0 1490.58606 156.0 1490.762817 268.0 1492.669189 88.0 1494.269043 88.0 1495.723511 96.0 1497.471313 112.0 1501.332397 48.0 1501.756592 116.0 1502.265625 124.0 END IONS BEGIN IONS PEPMASS=488.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F04_GF4_01_17936.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160317-01!8-(3,4-Dimethoxy-phenyl)-2,3,10,11-tetramethoxy-5,6,13a-tridehydro-berbinium" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2=C(C=C1OC)C(C3=CC(OC)=C(OC)C=C3)[N+]4=C(C2)C5=CC(OC)=C(OC)C=C5C=C4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078810 SCANS=1809 95.016769 192.0 95.486847 112.0 95.734001 60.0 95.772957 144.0 96.092194 180.0 97.604744 60.0 98.041756 192.0 98.349426 120.0 98.54493 128.0 98.577545 160.0 98.685257 180.0 99.168274 204.0 99.404274 44.0 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108.0 984.593445 116.0 990.76709 76.0 998.821045 40.0 1003.165955 124.0 1005.493408 72.0 1014.126526 48.0 1028.737427 100.0 1031.381958 64.0 1049.898438 68.0 1051.027344 72.0 1057.476685 136.0 1063.153931 172.0 1063.270752 36.0 1068.241333 96.0 1078.380615 104.0 1080.891846 56.0 1088.6073 76.0 1094.025024 92.0 1109.80188 32.0 1110.644043 100.0 1112.130371 60.0 1112.913696 44.0 1113.938354 72.0 1123.862793 68.0 1127.56897 80.0 1133.4646 36.0 1134.999512 100.0 1137.37439 40.0 1138.804565 56.0 1144.82373 84.0 1145.113403 80.0 1145.389526 96.0 1145.517456 68.0 1172.920776 104.0 1180.601685 60.0 1184.043945 140.0 1187.01123 88.0 1198.807373 172.0 1208.508911 140.0 1208.785645 80.0 1229.278198 100.0 1242.235718 64.0 1243.203979 84.0 1254.577271 48.0 1264.367065 60.0 1265.931519 72.0 1268.730225 88.0 1275.196777 44.0 1288.636353 184.0 1289.036499 72.0 1294.981445 80.0 1307.819214 60.0 1311.932251 204.0 1317.351807 84.0 1323.825073 72.0 1326.890015 80.0 1326.9552 48.0 1333.241333 156.0 1337.823608 176.0 1341.990845 84.0 1344.376099 96.0 1355.996826 124.0 1364.394165 64.0 1369.486328 196.0 1372.31604 80.0 1387.991333 88.0 1392.094849 88.0 1394.516724 172.0 1400.334839 220.0 1419.338867 68.0 1427.877197 216.0 1432.257568 108.0 1434.065918 64.0 1436.471191 108.0 1442.028564 140.0 1444.66748 156.0 1447.626831 52.0 1447.869141 76.0 1451.46106 108.0 1457.647461 104.0 1473.8396 72.0 1499.177612 76.0 1503.110352 108.0 END IONS BEGIN IONS PEPMASS=393.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F04_GF4_01_17936.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160327-01!5,9-Dimethyl-3-(3-methoxyphenyl)-psolen-6-yl propionic acid" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC=CC(=C1)C2=COC3=C(C)C4=C(C=C23)C(C)=C(CCC(O)=O)C(=O)O4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078811 SCANS=2458 95.298225 100.0 95.537354 164.0 96.266312 148.0 96.475372 232.0 96.680748 40.0 96.737503 208.0 96.919647 120.0 97.092148 152.0 97.333519 120.0 97.404221 184.0 97.608612 120.0 97.75811 148.0 97.785667 136.0 97.91954 124.0 97.95697 184.0 98.230965 128.0 98.39476 128.0 98.483627 240.0 98.617981 76.0 99.426033 136.0 100.072067 216.0 100.321098 136.0 100.458694 112.0 100.472664 220.0 100.528526 184.0 100.640312 132.0 100.712204 220.0 100.772133 216.0 100.892044 148.0 100.936028 128.0 100.984024 112.0 101.110069 140.0 101.1521 156.0 101.182129 204.0 101.230186 144.0 101.462608 192.0 101.530777 148.0 101.576912 48.0 102.252022 128.0 102.394958 136.0 102.790085 152.0 103.058632 160.0 103.143517 168.0 103.398361 208.0 103.43074 36.0 103.600838 44.0 103.673782 148.0 104.730247 56.0 104.887146 160.0 105.084953 176.0 105.39122 156.0 105.785934 144.0 106.142418 200.0 106.181381 164.0 106.2183 144.0 107.049034 160.0 107.584694 120.0 107.851166 152.0 107.926979 232.0 107.993828 156.0 108.060028 172.0 108.633881 104.0 108.978516 108.0 109.032539 124.0 110.260056 220.0 110.324852 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100.0 1356.53833 176.0 1366.555542 64.0 1388.694824 88.0 1415.523926 52.0 1416.227905 72.0 1432.889404 88.0 1464.424805 172.0 1493.610107 132.0 END IONS BEGIN IONS PEPMASS=384.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-F04_GF4_01_17936.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160170-01!6,7-Dimethoxy-1-[2-(2,3,4-trimethoxy-phenyl)-vinyl]-3,4-dihydro-isoquinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=CC2=C(C=C1OC)C(\C=C\C3=C(OC)C(OC)=C(OC)C=C3)=NCC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078812 SCANS=1732 95.01886 68.0 95.051849 164.0 95.199379 124.0 95.212967 152.0 95.280952 120.0 95.350906 120.0 95.376175 92.0 95.409218 124.0 95.512283 64.0 95.547112 164.0 95.792587 124.0 95.866623 120.0 95.950439 52.0 95.975784 152.0 96.059647 104.0 96.141594 156.0 96.217712 64.0 96.260674 76.0 96.332932 120.0 96.360283 216.0 96.381775 148.0 96.469727 220.0 96.516647 200.0 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1270.7323 36.0 1339.296997 148.0 1344.145142 180.0 1346.043091 196.0 1349.638062 104.0 1380.944092 136.0 1395.144043 204.0 1410.343384 96.0 1418.764771 232.0 1421.067139 136.0 1482.81189 116.0 1483.793091 128.0 1491.969238 204.0 1492.146118 56.0 END IONS BEGIN IONS PEPMASS=392.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-G04_GG4_01_17948.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160310-01!1-(4-Methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-4-methyl-5-phenyl-penta-2,4-dien-1-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS SMILES=COC1=C2OCOC2=C(C(=O)\C=C\C(C)=C\C3=CC=CC=C3)C4=C1CN(C)CC4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=vphelan LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078817 SCANS=1961 94.955452 188.0 94.985123 136.0 95.010338 240.0 95.060783 128.0 95.10154 192.0 95.115128 208.0 95.214149 152.0 95.227745 232.0 95.303505 128.0 95.34626 144.0 95.4104 128.0 95.425957 176.0 95.440796 228.0 95.484291 108.0 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1480.667725 156.0 1481.089722 144.0 1481.901733 212.0 1482.65271 192.0 1482.890259 208.0 1483.67981 192.0 1486.003662 120.0 1486.172485 180.0 1486.318237 60.0 1487.177734 164.0 1487.262207 112.0 1487.891602 120.0 1488.214111 168.0 1488.713257 268.0 1488.859131 192.0 1489.535034 160.0 1489.588745 76.0 1489.665649 196.0 1490.549194 208.0 1490.67981 268.0 1490.764282 176.0 1491.848877 172.0 1492.178589 160.0 1492.870605 156.0 1493.908936 144.0 1494.462891 48.0 1495.440186 136.0 1497.157104 224.0 1497.680786 152.0 1498.497437 168.0 1498.998169 136.0 1499.918457 200.0 1500.578369 196.0 1500.794189 100.0 1501.318604 48.0 1502.421509 168.0 1504.034302 128.0 END IONS BEGIN IONS PEPMASS=310.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H04_GH4_01_17960.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160201-01!6-[1-(6,6-Dimethyl-3-oxo-bicyclo[3.1.0]hex-2-ylidene)-ethylamino]-chromen-2-one" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS 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1453.938477 196.0 1455.509888 144.0 1457.925537 152.0 1458.404419 72.0 1458.533569 200.0 1458.738892 76.0 1459.377441 228.0 1459.476318 224.0 1459.894531 196.0 1462.937988 196.0 1465.512207 140.0 1465.672241 140.0 1466.769653 152.0 1468.828491 140.0 1468.881836 120.0 1471.171265 208.0 1471.96521 268.0 1472.759521 140.0 1473.500488 60.0 1473.737305 168.0 1473.936035 188.0 1475.067139 172.0 1475.735474 132.0 1476.734009 160.0 1477.407227 128.0 1479.580566 172.0 1482.414673 228.0 1484.323364 124.0 1491.125122 68.0 1494.924194 136.0 1496.586914 40.0 1497.218262 180.0 1497.549438 164.0 1497.872925 132.0 1498.0271 48.0 1501.225708 104.0 1502.259155 136.0 1503.55542 40.0 END IONS BEGIN IONS PEPMASS=309.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTOF FILENAME=p1-H04_GH4_01_17960.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-PRESTWICKPHYTOCHEM NAME="NCGC00160326-01!1H-(Indol-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline" M+H PI=Dorrestein DATACOLLECTOR=VVP/LMS 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258.793915 188.0 259.090149 308.0 259.421875 144.0 259.783508 144.0 260.031311 156.0 260.057587 196.0 260.096771 632.0 260.130798 148.0 260.284912 172.0 260.493683 108.0 260.63504 188.0 260.689667 88.0 261.098328 876.0 261.332764 56.0 261.451843 112.0 261.93158 148.0 261.970215 148.0 262.078827 700.0 262.113403 732.0 262.19577 68.0 262.376282 36.0 262.814911 140.0 262.937561 76.0 263.079376 1900.0 263.119629 488.0 263.202271 40.0 263.396027 60.0 263.463867 44.0 263.589874 84.0 263.615723 68.0 263.728851 220.0 263.964844 200.0 264.088959 6396.0 264.217133 236.0 264.243042 52.0 264.304504 52.0 264.469543 164.0 264.864594 152.0 264.975739 140.0 265.003876 272.0 265.096497 9748.0 265.128784 864.0 265.208038 40.0 265.233978 76.0 265.28476 60.0 265.318268 44.0 265.477142 48.0 265.499847 56.0 265.529022 48.0 265.684723 68.0 265.713928 76.0 265.736633 40.0 265.856689 44.0 265.941071 52.0 265.973541 108.0 266.038452 128.0 266.097443 2952.0 266.142395 176.0 266.314484 44.0 266.437927 84.0 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366.272034 36.0 366.416779 88.0 366.496796 64.0 366.523468 72.0 366.626373 124.0 366.843628 96.0 367.120148 336.0 368.331848 148.0 368.553436 88.0 368.633667 112.0 369.153564 60.0 369.314178 100.0 370.765259 84.0 371.865967 68.0 373.879852 96.0 379.364655 76.0 382.783752 96.0 386.312042 172.0 390.20636 68.0 396.145874 48.0 401.001495 96.0 403.008789 92.0 405.469818 64.0 405.650177 84.0 406.12735 132.0 409.918549 84.0 411.754089 48.0 439.220428 68.0 440.760956 140.0 444.084961 32.0 447.168915 72.0 450.65213 168.0 453.080627 88.0 453.110291 84.0 454.904175 72.0 460.042389 60.0 462.132263 72.0 468.503601 108.0 470.58667 80.0 473.88678 40.0 475.812469 104.0 494.305573 76.0 495.01828 60.0 495.997406 68.0 516.199097 36.0 531.13324 68.0 534.427185 84.0 540.809509 40.0 549.882202 64.0 550.372375 64.0 550.554504 152.0 551.862854 72.0 563.58075 60.0 571.254089 20.0 574.75824 88.0 576.267029 120.0 580.009399 96.0 581.078796 64.0 613.091797 108.0 618.000183 80.0 620.238647 92.0 622.039246 40.0 625.97699 76.0 634.73175 72.0 642.205017 48.0 659.218079 92.0 676.189575 108.0 688.255371 44.0 708.664001 44.0 721.80072 80.0 744.466492 52.0 746.624023 88.0 756.877808 132.0 757.743164 136.0 761.857849 80.0 765.614624 56.0 769.308838 100.0 776.169434 88.0 776.208252 84.0 801.277405 92.0 819.242249 108.0 825.383484 48.0 826.985291 108.0 827.185669 100.0 861.683594 88.0 903.897766 52.0 941.915955 144.0 967.077393 68.0 1001.148254 52.0 1047.062012 88.0 1053.673828 84.0 1054.643066 76.0 1059.522339 68.0 1063.296143 20.0 1158.590088 80.0 1172.172119 48.0 1177.759644 116.0 1244.146729 60.0 1245.235107 80.0 1252.507812 140.0 1286.396851 64.0 1308.967163 144.0 1319.320801 132.0 1322.670166 188.0 1346.68689 116.0 1349.902588 224.0 1353.041504 180.0 1353.100098 56.0 1379.888184 52.0 1414.915894 224.0 1434.402954 200.0 1453.977661 208.0 1496.834473 36.0 1498.36731 124.0 END IONS