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284.014526 140.0 284.044891 216.0 284.097046 96.0 284.178284 392.0 284.242126 132.0 284.270935 240.0 284.288849 192.0 284.325195 192.0 284.452576 156.0 284.656342 124.0 284.739288 140.0 284.791016 156.0 284.880493 200.0 284.956451 244.0 285.001801 144.0 285.071869 284.0 285.103027 408.0 285.143219 142652.0 285.272308 140.0 285.320587 136.0 285.354248 160.0 285.421478 152.0 285.455322 388.0 285.51355 212.0 285.559875 184.0 285.612457 120.0 285.653168 104.0 285.695038 2396.0 285.741028 168.0 285.793793 144.0 285.839813 124.0 285.979462 100.0 286.01947 188.0 286.062836 144.0 286.145691 35032.0 286.230377 208.0 286.273346 220.0 286.63913 132.0 286.743317 128.0 286.811249 160.0 286.854431 296.0 287.140869 8288.0 287.238251 164.0 287.388794 168.0 287.449036 116.0 287.64325 112.0 287.73056 132.0 287.793213 144.0 287.905121 132.0 287.967407 116.0 288.012756 148.0 288.055237 252.0 288.136566 900.0 288.179199 128.0 288.219604 204.0 288.257111 200.0 288.309296 244.0 288.34906 104.0 288.452301 176.0 288.938202 140.0 289.009796 104.0 289.105499 136.0 289.138458 132.0 292.276855 184.0 303.294556 144.0 305.729218 144.0 329.786743 148.0 330.795929 148.0 330.919037 160.0 932.528503 144.0 1398.801392 152.0 1436.464722 160.0 1492.867188 212.0 1572.802612 220.0 1631.353638 164.0 1652.69397 184.0 1694.332031 228.0 1728.361328 144.0 1810.597168 172.0 1812.062622 236.0 1831.448364 176.0 1835.760864 164.0 1842.143921 128.0 1844.589111 176.0 1886.859863 196.0 1902.584229 164.0 1908.709595 180.0 1910.962402 140.0 1916.020874 192.0 1919.734009 156.0 1940.580078 160.0 1952.592896 228.0 1970.734741 236.0 1989.865967 164.0 END IONS BEGIN IONS PEPMASS=315.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=56131-49-8 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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125.081184 188.0 126.008156 300.0 126.402168 152.0 126.500641 164.0 127.001724 284.0 128.095016 168.0 130.055618 2748.0 131.03334 160.0 131.058731 400.0 132.04747 208.0 133.056595 312.0 133.076126 240.0 134.053375 320.0 135.063522 144.0 135.094254 424.0 136.023941 164.0 137.084137 200.0 138.090698 1040.0 138.971542 188.0 138.999695 228.0 139.032547 144.0 139.095001 236.0 140.027924 204.0 140.833679 224.0 142.358902 148.0 144.075974 2180.0 145.092194 320.0 145.465195 160.0 147.016724 200.0 147.066238 344.0 148.077621 732.0 149.072037 576.0 150.097443 204.0 150.208252 168.0 150.576813 140.0 151.028976 156.0 151.98233 136.0 152.984726 156.0 153.035812 1640.0 154.052597 140.0 159.037857 348.0 160.053513 192.0 160.075806 220.0 161.036728 160.0 161.722244 232.0 162.355637 188.0 163.087326 284.0 163.12114 140.0 164.091263 476.0 165.10054 1048.0 165.13681 204.0 166.103027 316.0 167.063354 568.0 168.066818 196.0 169.049942 148.0 170.063797 1204.0 170.091843 180.0 170.348923 176.0 172.065659 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271.093384 1788.0 272.088257 1184.0 274.883911 160.0 276.943573 152.0 284.103912 144.0 294.373413 208.0 295.118317 156.0 295.703278 176.0 299.201141 184.0 301.978973 148.0 302.885834 152.0 310.519226 200.0 313.148193 160.0 313.366577 152.0 314.027832 132.0 314.220764 148.0 314.493622 136.0 314.523285 140.0 314.692749 168.0 315.074188 160.0 315.098907 312.0 315.148041 24244.0 315.226898 228.0 315.536133 152.0 315.639435 104.0 315.67215 168.0 316.152283 2520.0 316.222137 176.0 316.262054 332.0 316.331879 188.0 317.144409 1056.0 317.263977 124.0 318.140656 256.0 408.137085 168.0 1243.792114 188.0 1361.543823 168.0 1365.718384 228.0 1406.853149 140.0 1408.324219 144.0 1484.091064 196.0 1522.233521 148.0 1582.4104 164.0 1590.367554 176.0 1643.047974 140.0 1669.283081 168.0 1673.156006 164.0 1720.031616 160.0 1726.674683 176.0 1765.496948 224.0 1805.630249 148.0 1823.740479 148.0 1884.639648 176.0 1893.394043 192.0 1909.493408 192.0 1914.471436 176.0 1952.690796 160.0 1978.926147 140.0 END IONS BEGIN IONS PEPMASS=651.8 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="3,5,3'-TRIIODOTHYRONINE" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076961 SCANS=1192 45.389187 160.0 46.716892 204.0 47.108143 160.0 48.52433 144.0 49.400333 172.0 49.804047 164.0 52.378864 160.0 53.595856 160.0 54.330627 112.0 55.607723 160.0 56.49284 140.0 57.400021 156.0 59.810368 152.0 62.80859 192.0 65.113403 148.0 65.211411 168.0 66.287865 208.0 66.693604 200.0 67.791183 120.0 68.716118 224.0 70.660049 224.0 71.112503 192.0 71.679253 220.0 71.69442 240.0 71.947433 176.0 74.31665 140.0 75.645432 160.0 85.361107 160.0 87.012985 212.0 88.482132 152.0 103.400261 192.0 105.656929 140.0 106.232597 188.0 107.011505 176.0 109.028366 156.0 112.07106 140.0 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144.0 371.224976 120.0 372.24765 156.0 373.206604 160.0 374.221588 140.0 375.209442 168.0 379.224548 192.0 381.24704 2000.0 381.326508 188.0 382.218445 112.0 382.253174 700.0 383.233734 484.0 384.222351 136.0 385.234741 152.0 386.228973 580.0 386.78717 156.0 387.238312 412.0 397.243317 332.0 398.240112 164.0 399.258636 948.0 400.226349 256.0 400.264862 412.0 401.2388 2864.0 402.243866 820.0 403.235657 132.0 404.233765 296.0 405.251068 168.0 407.261566 188.0 409.180695 108.0 417.250336 140.0 419.246674 156.0 420.249329 144.0 423.256226 144.0 424.797455 140.0 425.278717 2000.0 425.343231 160.0 426.280304 464.0 427.258209 144.0 428.250275 156.0 433.189941 116.0 441.27597 272.0 443.28717 1504.0 444.283844 116.0 461.299408 804.0 462.297058 144.0 463.29425 140.0 506.323944 168.0 702.918396 168.0 834.243774 160.0 1495.751709 136.0 1738.164429 172.0 1803.169556 144.0 1953.235718 168.0 END IONS BEGIN IONS PEPMASS=505.328 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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NAME="(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076969 SCANS=1048 45.679283 188.0 45.900162 152.0 46.358425 148.0 47.822552 212.0 48.049927 200.0 49.108414 160.0 49.349976 152.0 49.618797 180.0 49.881317 180.0 50.695343 152.0 50.775105 140.0 50.88295 268.0 51.371094 228.0 52.332767 152.0 52.407669 168.0 52.432167 176.0 52.655792 244.0 53.365868 148.0 53.460419 140.0 53.493893 148.0 53.816093 176.0 54.109974 160.0 54.398785 188.0 55.829079 184.0 55.900486 152.0 56.367233 164.0 56.561661 180.0 56.783417 168.0 56.894459 152.0 57.035667 176.0 57.389454 180.0 57.401516 188.0 57.674782 156.0 57.841171 196.0 58.598984 172.0 58.691963 144.0 59.355595 160.0 59.535141 144.0 59.916611 148.0 60.195789 140.0 60.330212 224.0 60.909782 156.0 61.512417 172.0 61.861015 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2002.208252 248.0 END IONS BEGIN IONS PEPMASS=823.416 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=RIFAMPICIN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076971 SCANS=1609 45.479465 132.0 45.831409 196.0 46.102646 144.0 46.160774 168.0 46.24601 192.0 46.540188 176.0 46.638004 200.0 47.084904 148.0 47.237991 148.0 47.564129 176.0 47.635536 152.0 47.811531 156.0 47.956146 184.0 48.20042 184.0 48.681107 176.0 48.692219 176.0 48.932789 172.0 49.627201 200.0 49.753471 168.0 49.801216 148.0 49.879906 204.0 50.075489 164.0 50.100842 184.0 50.667366 196.0 50.914181 156.0 51.10751 176.0 51.274124 208.0 51.292656 188.0 51.676819 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1866.546021 140.0 1866.683594 176.0 1870.645996 104.0 1873.552124 152.0 1874.422363 184.0 1875.296875 120.0 1876.254639 108.0 1877.232544 240.0 1879.294067 244.0 1879.535645 140.0 1882.142456 200.0 1887.41333 196.0 1887.525757 188.0 1888.304077 212.0 1892.111572 240.0 1893.982056 160.0 1897.275024 152.0 1903.834717 152.0 1904.319092 184.0 1910.301392 144.0 1911.528076 168.0 1912.354858 192.0 1918.033936 168.0 1922.307495 180.0 1924.018311 164.0 1929.697144 164.0 1931.376221 172.0 1932.041016 220.0 1933.353516 148.0 1934.203247 216.0 1938.87085 152.0 1939.91394 168.0 1943.027222 140.0 1945.756714 152.0 1950.10498 204.0 1950.447754 192.0 1951.265259 156.0 1955.434814 184.0 1955.866089 152.0 1956.473511 152.0 1959.432739 196.0 1960.225708 180.0 1961.292114 184.0 1962.217651 200.0 1962.491089 176.0 1964.246094 252.0 1965.843018 148.0 1967.449341 188.0 1970.779053 204.0 1972.246094 180.0 1974.907471 188.0 1975.084473 200.0 1978.031006 164.0 1978.190308 192.0 1981.591064 220.0 1984.773071 212.0 1986.209839 160.0 1992.406128 188.0 1992.849121 144.0 1994.361084 148.0 1995.330078 180.0 1996.050293 144.0 1996.241333 148.0 1996.672729 148.0 1997.464355 192.0 1999.00354 148.0 2000.721436 240.0 2001.219971 160.0 2002.092651 164.0 END IONS BEGIN IONS PEPMASS=249.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=80-08-0 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076972 SCANS=1136 46.094559 152.0 46.156738 152.0 47.005745 148.0 47.262638 176.0 47.276321 168.0 47.586113 148.0 47.905182 216.0 48.118946 172.0 48.165901 160.0 48.201824 156.0 48.447353 148.0 48.466118 164.0 48.924454 160.0 50.892216 180.0 51.761295 220.0 51.910324 156.0 51.924667 168.0 52.193211 152.0 52.989964 148.0 54.205196 148.0 54.5163 164.0 55.126404 164.0 55.184052 180.0 55.414944 212.0 56.244781 188.0 56.340355 192.0 56.506306 208.0 57.253845 168.0 57.655148 184.0 57.939621 192.0 58.104874 144.0 58.670631 244.0 62.278141 188.0 62.732903 220.0 62.789665 164.0 62.832256 160.0 63.296947 164.0 63.314369 248.0 63.544216 152.0 63.771301 208.0 64.797394 180.0 66.195534 188.0 66.560387 208.0 66.701523 152.0 67.373131 148.0 68.640244 208.0 69.435699 160.0 70.516243 200.0 70.777214 140.0 70.894478 160.0 71.000092 176.0 71.300613 148.0 71.755104 240.0 72.207657 188.0 72.600571 264.0 73.331635 168.0 73.444794 120.0 74.982155 152.0 75.095947 140.0 75.354889 156.0 76.670219 196.0 76.867279 156.0 77.288399 176.0 77.586143 156.0 78.176323 184.0 80.255981 176.0 80.452232 232.0 80.700577 160.0 80.75959 144.0 81.203781 212.0 81.347328 232.0 81.722946 184.0 81.758476 172.0 81.90477 176.0 82.041725 200.0 82.108444 160.0 82.269035 164.0 82.456886 204.0 83.907272 152.0 83.92186 168.0 83.98204 204.0 84.009399 140.0 84.111595 224.0 84.607002 160.0 84.779175 188.0 84.891006 188.0 86.569832 144.0 86.755119 144.0 86.98143 144.0 87.076126 196.0 87.200607 168.0 87.416344 164.0 88.302498 152.0 89.462128 196.0 90.345329 152.0 91.303223 152.0 91.499214 276.0 92.002518 260.0 92.049583 2756.0 92.468925 156.0 93.055977 1640.0 93.097755 148.0 94.002541 196.0 94.060989 240.0 94.083603 240.0 94.690773 156.0 95.743416 184.0 96.482948 168.0 97.696625 232.0 97.797256 160.0 98.750244 180.0 99.801292 176.0 100.640144 184.0 100.751991 252.0 102.05072 152.0 104.540817 180.0 105.078751 180.0 105.472885 152.0 107.487648 176.0 107.566078 188.0 107.875938 140.0 108.007133 144.0 108.04454 22352.0 108.095856 128.0 108.318779 152.0 108.507011 120.0 109.047989 788.0 109.409019 196.0 109.554802 164.0 109.631622 152.0 109.823708 180.0 110.015678 224.0 110.048882 208.0 111.885719 148.0 113.695107 176.0 115.061668 176.0 116.565292 148.0 117.642197 216.0 117.717766 200.0 118.622154 156.0 119.162537 196.0 120.057175 176.0 120.525887 168.0 120.734184 208.0 121.882866 164.0 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157.014053 5808.0 157.067413 148.0 157.463425 112.0 157.774292 104.0 158.007675 3656.0 158.067245 156.0 158.122086 116.0 158.142044 148.0 158.172104 176.0 159.007858 160.0 159.118179 148.0 159.391953 160.0 159.857162 184.0 167.073288 400.0 167.583252 240.0 168.079681 144.0 169.065109 116.0 170.853241 152.0 172.619034 164.0 173.011505 236.0 176.217499 152.0 177.0625 156.0 177.564896 156.0 180.173538 168.0 181.206558 168.0 181.372391 156.0 184.103928 180.0 184.760086 248.0 185.105728 160.0 187.488983 140.0 187.685257 160.0 188.042633 140.0 188.072647 148.0 189.420715 236.0 193.316635 152.0 194.208725 156.0 194.847198 196.0 196.394974 276.0 197.023056 156.0 197.836853 192.0 198.027267 152.0 198.686005 180.0 200.443298 156.0 201.999893 192.0 202.446136 152.0 204.003845 148.0 206.127197 180.0 206.925232 200.0 209.584915 160.0 210.77951 196.0 212.047043 148.0 212.368881 160.0 213.056854 192.0 213.149826 212.0 214.14476 156.0 216.545593 164.0 218.685989 148.0 220.423019 172.0 225.065826 160.0 226.016342 200.0 226.944885 144.0 227.935425 148.0 230.321503 176.0 230.493713 228.0 231.022812 268.0 231.095428 144.0 231.731247 156.0 233.04805 288.0 233.075851 136.0 233.57399 140.0 234.222351 148.0 236.536957 160.0 237.855042 196.0 239.497025 140.0 241.311584 140.0 241.914856 180.0 243.859741 164.0 244.737 188.0 245.048462 152.0 245.450546 172.0 245.890411 176.0 247.066284 168.0 247.1996 144.0 247.971481 144.0 248.061203 484.0 248.208511 140.0 248.541016 164.0 248.588501 148.0 248.792175 152.0 248.838089 264.0 248.897095 140.0 248.986618 196.0 249.013168 208.0 249.070206 119180.0 249.149567 116.0 249.174927 212.0 249.339996 320.0 249.362793 204.0 249.407684 124.0 249.450363 160.0 249.586456 1084.0 249.661453 100.0 249.861649 148.0 250.071991 14424.0 250.170761 160.0 250.392593 172.0 250.538147 128.0 250.642029 180.0 251.012375 108.0 251.066986 3916.0 251.143173 156.0 251.194839 100.0 251.495712 124.0 251.555298 144.0 251.634354 116.0 251.66069 164.0 251.743896 116.0 251.827988 112.0 251.890091 100.0 251.921509 180.0 251.97049 168.0 252.068298 360.0 252.17836 152.0 263.836975 156.0 267.074646 400.0 269.164185 144.0 318.158813 152.0 404.470215 140.0 417.392853 140.0 853.508545 148.0 1215.692627 276.0 1243.356812 176.0 1247.051147 148.0 1252.722534 216.0 1287.921265 168.0 1324.759155 144.0 1350.893555 148.0 1370.201416 196.0 1409.280396 160.0 1422.746582 244.0 1439.106812 148.0 1518.973755 152.0 1560.482422 164.0 1565.329346 244.0 1580.09729 168.0 1582.701294 200.0 1599.444702 204.0 1623.557983 200.0 1624.063232 160.0 1626.285767 192.0 1650.284424 164.0 1665.398193 140.0 1668.941406 172.0 1680.792969 168.0 1709.679443 212.0 1714.052246 200.0 1721.476318 144.0 1732.088501 204.0 1734.930054 180.0 1744.784424 168.0 1751.325195 156.0 1759.991089 152.0 1764.786011 172.0 1785.389404 160.0 1785.490234 152.0 1789.807251 160.0 1790.152466 152.0 1808.515259 152.0 1820.588379 144.0 1824.139893 196.0 1830.154785 156.0 1838.781738 220.0 1848.113525 144.0 1849.208862 152.0 1851.143677 156.0 1857.408813 188.0 1863.040161 140.0 1866.779053 236.0 1879.398438 196.0 1886.169312 156.0 1887.379639 140.0 1901.630371 144.0 1902.871704 180.0 1903.77478 156.0 1915.551392 164.0 1916.474854 156.0 1924.088989 160.0 1934.640991 156.0 1939.196045 172.0 1939.827148 216.0 1941.677124 188.0 1946.407227 156.0 1946.670654 232.0 1949.666382 164.0 1955.849365 180.0 1957.099487 212.0 1958.807983 192.0 1962.209717 172.0 1969.198608 168.0 1976.447632 148.0 1995.001953 176.0 1995.268677 184.0 END IONS BEGIN IONS PEPMASS=331.998 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076973 SCANS=1117 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269.596619 152.0 270.024902 184.0 271.974396 172.0 274.949738 148.0 275.851471 180.0 282.998962 280.0 285.017914 172.0 289.07016 164.0 289.940491 216.0 298.980682 172.0 302.966553 180.0 308.495148 148.0 310.20697 244.0 311.990326 144.0 313.038849 144.0 314.972351 6400.0 315.119934 192.0 315.971069 944.0 316.96814 648.0 320.982697 924.0 330.991455 152.0 331.161652 164.0 331.875549 148.0 331.958954 164.0 331.99707 412.0 332.220093 156.0 332.984955 320.0 333.203949 144.0 333.989166 200.0 334.281769 216.0 335.146851 236.0 346.204071 164.0 426.735748 152.0 END IONS BEGIN IONS PEPMASS=310.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_A2_B11_BA2_01_15696.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Bentyl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076974 SCANS=1422 45.452236 196.0 45.621468 204.0 50.453686 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2003.236084 164.0 2003.402344 168.0 END IONS BEGIN IONS PEPMASS=361.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Prednisolone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076977 SCANS=1164 46.692234 148.0 46.712639 192.0 46.94418 144.0 47.77422 212.0 48.279057 184.0 48.726784 172.0 48.772644 156.0 49.484119 148.0 50.375771 164.0 51.067509 168.0 51.316719 140.0 51.398022 140.0 51.924473 164.0 53.836349 208.0 55.729286 176.0 56.589909 176.0 56.60638 152.0 56.885712 248.0 57.047493 232.0 58.037918 160.0 59.24044 164.0 60.175507 280.0 60.808643 172.0 61.449776 172.0 61.599648 160.0 63.528114 192.0 64.640236 196.0 65.039307 292.0 65.159744 148.0 65.787834 180.0 65.88958 160.0 66.273033 268.0 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140.0 1999.220215 216.0 END IONS BEGIN IONS PEPMASS=152.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Symmetrel [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NC1(CC2CC3CC(C2)C1)C3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076979 SCANS=1030 45.385036 176.0 45.536682 152.0 45.801659 148.0 45.956696 148.0 46.693634 184.0 47.49403 164.0 48.260639 180.0 48.33028 244.0 48.507557 140.0 48.657383 180.0 49.182201 204.0 49.296726 148.0 49.405788 160.0 49.437973 192.0 49.484165 220.0 49.639698 164.0 50.082409 200.0 50.282619 172.0 50.699833 208.0 50.726936 144.0 51.128731 144.0 51.195644 172.0 51.332447 280.0 51.433746 168.0 51.46801 168.0 51.66811 188.0 52.000557 184.0 52.216068 176.0 52.564705 172.0 52.635437 184.0 53.011543 192.0 53.047779 180.0 53.404991 228.0 54.03373 236.0 54.400108 188.0 54.929874 192.0 55.080441 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1914.840332 144.0 1916.661011 184.0 1918.595947 152.0 1926.214233 140.0 1929.089233 252.0 1930.636841 144.0 1932.596191 148.0 1934.232788 152.0 1937.061157 160.0 1938.266724 220.0 1942.618896 188.0 1943.917358 144.0 1946.041626 148.0 1946.744141 184.0 1949.124634 180.0 1952.500366 144.0 1953.459106 140.0 1954.840454 184.0 1956.722656 200.0 1958.731934 224.0 1958.908081 196.0 1964.823486 144.0 1968.380493 208.0 1970.182251 188.0 1974.283569 152.0 1974.43396 188.0 1974.78772 160.0 1975.574951 168.0 1975.822632 168.0 1977.079102 144.0 1979.079712 208.0 1984.55542 164.0 1986.373535 140.0 1989.310791 196.0 1995.262939 164.0 1996.009766 168.0 1997.148071 196.0 2002.167847 148.0 2002.559692 196.0 2003.147583 172.0 2003.352539 216.0 END IONS BEGIN IONS PEPMASS=213.983 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Chloroxine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Oc1c(Cl)cc(Cl)c2cccnc12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076980 SCANS=1844 45.122639 164.0 45.382385 156.0 45.485298 208.0 45.746475 168.0 46.457314 156.0 46.674625 176.0 46.786194 196.0 47.041126 192.0 47.805939 200.0 47.910587 216.0 47.924362 164.0 48.232121 144.0 48.335846 144.0 48.517292 348.0 49.239479 176.0 49.695839 152.0 49.874191 216.0 49.92762 172.0 50.580891 152.0 50.668694 188.0 51.138535 128.0 51.415222 164.0 51.450909 256.0 52.953629 156.0 52.992741 212.0 53.959171 160.0 54.36364 136.0 55.167664 200.0 55.745716 152.0 56.453827 256.0 56.474766 164.0 56.859821 240.0 58.282387 208.0 58.362949 144.0 58.988033 212.0 59.996632 156.0 60.523491 140.0 60.585445 288.0 61.312645 208.0 61.721649 180.0 62.067703 168.0 62.119461 168.0 62.317272 176.0 62.422588 176.0 62.609859 168.0 63.080055 160.0 63.662487 220.0 63.958847 156.0 64.669144 152.0 64.927094 168.0 65.053848 216.0 65.328651 184.0 66.145195 144.0 66.45311 152.0 66.542183 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209.962067 192.0 210.210175 188.0 212.60051 200.0 212.803314 124.0 212.912079 184.0 212.974274 852.0 213.050552 180.0 213.09584 148.0 213.346985 144.0 213.403152 196.0 213.438843 168.0 213.499435 112.0 213.684341 200.0 213.752991 108.0 213.783279 140.0 213.804428 376.0 213.858536 448.0 213.881134 200.0 213.903168 332.0 213.983368 159916.0 214.085953 264.0 214.142349 140.0 214.164551 116.0 214.212769 240.0 214.250214 500.0 214.461182 2200.0 214.487244 204.0 214.53714 112.0 214.583572 112.0 214.687027 176.0 214.729523 128.0 214.881332 100.0 214.985626 14140.0 215.285873 120.0 215.32988 128.0 215.35762 180.0 215.397568 148.0 215.466553 240.0 215.619766 216.0 215.794647 144.0 215.910797 312.0 215.97995 105516.0 216.165222 116.0 216.205994 152.0 216.234665 144.0 216.298218 160.0 216.322464 332.0 216.38559 236.0 216.420578 152.0 216.459183 348.0 216.508881 156.0 216.583176 176.0 216.624557 148.0 216.652313 168.0 216.724182 136.0 216.776886 160.0 216.983047 4892.0 217.110336 192.0 217.579681 124.0 217.972351 324.0 218.18338 180.0 218.374649 108.0 218.417221 160.0 218.490982 116.0 218.587814 124.0 218.627197 96.0 218.716217 128.0 218.804184 100.0 219.93988 108.0 300.016937 188.0 311.160675 184.0 351.209747 140.0 372.33136 164.0 520.050659 156.0 870.393738 228.0 1262.134766 160.0 1422.518188 148.0 1454.47937 160.0 1502.484985 164.0 1505.062866 152.0 1515.900024 168.0 1516.109253 160.0 1528.798828 180.0 1535.132202 208.0 1546.178711 176.0 1590.48291 208.0 1591.28479 160.0 1603.495361 176.0 1615.440552 212.0 1621.56604 200.0 1626.467651 184.0 1647.54895 140.0 1676.288086 180.0 1698.222778 180.0 1721.166992 160.0 1740.343872 172.0 1798.959351 224.0 1799.043823 140.0 1805.516113 144.0 1814.390137 204.0 1815.026001 212.0 1831.930664 164.0 1839.776367 144.0 1851.773315 160.0 1855.586548 152.0 1870.000977 220.0 1882.329102 200.0 1888.023926 160.0 1902.342285 188.0 1902.737183 160.0 1922.190674 140.0 1929.10791 140.0 1937.859619 196.0 1956.766479 220.0 1958.134277 216.0 1965.265869 156.0 1974.65625 148.0 1975.523071 188.0 1976.381348 220.0 1990.164307 184.0 2000.646484 180.0 2001.723877 172.0 END IONS BEGIN IONS PEPMASS=303.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076981 SCANS=1670 44.990322 252.0 46.259407 168.0 46.681374 144.0 50.111965 148.0 50.636055 184.0 51.663792 168.0 53.085449 180.0 56.889778 212.0 59.185326 184.0 59.494808 136.0 59.888695 184.0 62.50589 148.0 65.021675 148.0 68.156075 240.0 69.958878 200.0 70.64476 220.0 71.26844 148.0 73.278557 148.0 75.28727 152.0 76.016083 176.0 79.689697 176.0 80.186188 200.0 81.286026 236.0 83.030533 168.0 91.483673 148.0 92.36338 176.0 93.493469 168.0 93.535812 140.0 95.19857 160.0 98.045082 156.0 98.356712 180.0 99.266808 260.0 103.928825 168.0 106.425163 204.0 110.472969 148.0 112.081223 148.0 113.090691 152.0 114.9823 152.0 115.051895 616.0 115.636299 196.0 116.06012 184.0 116.926186 168.0 117.071724 200.0 118.990555 144.0 120.440903 140.0 121.375397 200.0 123.314896 268.0 124.546829 140.0 125.019531 304.0 126.021614 144.0 126.043953 220.0 127.011833 376.0 127.065353 180.0 128.060532 860.0 128.08107 212.0 128.468796 200.0 129.070908 692.0 129.110275 164.0 130.076523 896.0 131.046341 328.0 131.085297 196.0 132.965149 296.0 133.07074 156.0 134.629639 168.0 134.950836 164.0 137.985016 164.0 138.886612 216.0 139.033218 164.0 141.069931 912.0 141.98819 176.0 142.072357 116.0 143.048981 108.0 143.255096 160.0 144.057404 396.0 145.066101 308.0 145.563141 156.0 146.071213 372.0 146.973709 176.0 149.017181 356.0 150.023422 228.0 150.04921 148.0 150.088226 172.0 150.429794 140.0 151.030945 624.0 151.368637 200.0 151.679794 192.0 152.027573 240.0 153.031967 248.0 156.056976 240.0 157.06337 268.0 157.187836 212.0 157.439957 196.0 158.07608 528.0 158.976074 292.0 159.034805 184.0 159.080582 672.0 160.042892 176.0 160.085693 232.0 160.972488 412.0 161.056198 188.0 162.028091 192.0 163.029892 548.0 164.037628 268.0 164.145355 164.0 165.011124 776.0 165.047592 1096.0 165.832657 144.0 166.017303 724.0 166.04808 196.0 167.005081 152.0 167.022812 404.0 167.043106 588.0 168.01712 136.0 169.018127 144.0 171.047836 164.0 172.055283 192.0 172.135025 168.0 172.827713 176.0 172.955933 2572.0 173.062012 188.0 173.810318 232.0 173.96138 136.0 174.951797 1288.0 174.98465 132.0 175.033295 456.0 175.954117 128.0 176.037842 2060.0 177.038574 328.0 178.022491 252.0 178.033463 584.0 178.93811 176.0 179.025116 6100.0 180.030884 1380.0 181.022491 1624.0 181.460251 144.0 182.028168 216.0 182.265472 200.0 182.978928 140.0 183.002457 216.0 183.037384 140.0 183.989227 244.0 184.042206 196.0 184.990845 592.0 185.230499 148.0 185.322601 156.0 185.813339 172.0 186.984711 376.0 188.951569 872.0 189.776352 144.0 189.958679 148.0 190.947296 392.0 190.990173 180.0 191.024048 356.0 192.031921 220.0 193.005539 868.0 193.041519 868.0 194.009918 376.0 194.049637 7336.0 194.102417 200.0 195.021027 2032.0 195.051407 784.0 195.980743 240.0 196.002426 444.0 196.046127 1340.0 197.017975 280.0 197.045837 132.0 198.969559 156.0 199.007202 352.0 199.980759 480.0 200.070847 192.0 200.95401 176.0 200.992371 280.0 201.079971 176.0 201.865341 176.0 202.942902 136.0 202.981354 176.0 203.033508 208.0 203.716141 180.0 203.974731 160.0 205.001022 128.0 206.033371 140.0 207.022537 936.0 208.026505 240.0 208.979553 188.0 209.012756 252.0 209.037308 496.0 210.011993 264.0 211.007568 1724.0 211.034592 524.0 211.979721 860.0 212.011002 124.0 212.994156 252.0 213.975555 756.0 214.006516 196.0 214.979935 520.0 215.001511 864.0 215.977783 184.0 216.010101 184.0 216.970154 284.0 216.995621 248.0 219.029755 152.0 220.026489 156.0 221.03569 276.0 222.04335 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SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076982 SCANS=2033 47.406307 168.0 52.358578 216.0 74.035347 224.0 75.640053 204.0 76.860107 140.0 88.515625 172.0 91.052132 164.0 105.069801 588.0 106.953606 172.0 117.071556 168.0 118.075218 192.0 119.084602 1304.0 120.087204 300.0 121.673912 144.0 129.714935 200.0 146.342346 200.0 151.07753 140.0 153.891617 156.0 160.796783 236.0 161.013916 180.0 161.132309 7504.0 162.135071 776.0 163.143326 208.0 163.284744 144.0 171.06102 228.0 185.922058 152.0 1384.143066 144.0 1771.887573 236.0 1883.771118 240.0 1965.574341 172.0 1971.455566 176.0 2001.803711 160.0 END IONS BEGIN IONS PEPMASS=362.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Ofloxacin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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371.459839 172.0 375.932983 104.0 376.007812 156.0 376.314911 124.0 377.328888 212.0 378.379303 96.0 378.427704 140.0 379.163696 152.0 382.381561 104.0 386.0271 144.0 386.818848 100.0 403.176788 300.0 404.183289 140.0 408.884125 168.0 456.381134 136.0 478.269043 148.0 590.814026 104.0 607.789062 100.0 729.295654 240.0 915.706238 148.0 994.207642 140.0 1327.640137 172.0 1551.958862 168.0 1644.713501 144.0 1663.038696 160.0 1715.769897 200.0 1748.589111 152.0 1808.31543 144.0 1811.566895 156.0 1819.190552 144.0 1825.546021 140.0 1830.915894 152.0 1923.306519 188.0 1941.741699 176.0 1949.177368 176.0 1950.882446 152.0 1975.362671 144.0 END IONS BEGIN IONS PEPMASS=181.579 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Ofloxacin [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076984 SCANS=1044 50.205025 152.0 55.20903 208.0 62.295238 156.0 67.216194 196.0 88.3116 144.0 91.025505 164.0 94.758301 164.0 96.269691 188.0 101.947906 192.0 102.999626 152.0 106.156403 140.0 106.739594 200.0 115.994057 168.0 116.247139 196.0 118.849533 196.0 118.945023 188.0 122.04203 248.0 123.014557 196.0 125.016701 300.0 132.023621 172.0 133.033173 348.0 133.532684 180.0 134.964767 164.0 136.446335 220.0 138.03653 156.0 138.118393 208.0 140.954056 120.0 141.956482 268.0 142.976578 144.0 144.04567 444.0 145.035706 188.0 146.048676 176.0 146.35672 180.0 147.048782 248.0 148.01709 200.0 148.053238 204.0 150.041443 128.0 151.07991 180.0 152.556229 248.0 153.050568 492.0 155.007095 160.0 155.026917 140.0 160.012756 144.0 161.049194 176.0 161.563278 192.0 163.010117 176.0 163.048233 148.0 163.488205 204.0 164.053711 184.0 165.018692 148.0 165.044647 160.0 168.010757 256.0 171.774933 180.0 172.059387 168.0 172.57341 13444.0 172.631622 208.0 172.674515 168.0 172.976974 148.0 173.026718 140.0 173.075424 2592.0 173.576752 608.0 174.911591 152.0 175.067276 120.0 176.016251 148.0 177.023758 140.0 177.055618 120.0 178.033798 164.0 180.027664 168.0 180.063492 172.0 180.09288 140.0 180.488403 172.0 180.583282 152.0 181.106079 164.0 181.517822 116.0 181.579361 23672.0 181.685623 236.0 182.021118 276.0 182.080307 5560.0 182.155411 160.0 182.579849 468.0 183.051407 112.0 183.090286 180.0 184.060104 220.0 185.041016 168.0 188.013077 148.0 189.047104 156.0 189.083389 152.0 190.019623 156.0 190.061691 160.0 190.99852 288.0 191.018692 180.0 191.067291 296.0 192.006592 160.0 193.042465 168.0 194.014053 156.0 194.084396 272.0 198.071518 160.0 201.042633 184.0 202.094666 428.0 203.020798 152.0 203.06192 420.0 204.033463 172.0 204.059341 100.0 205.076385 152.0 207.042038 176.0 209.014374 296.0 210.452499 164.0 214.064377 148.0 217.020477 244.0 217.087372 152.0 218.083878 316.0 219.019928 460.0 219.048965 132.0 219.100555 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INCHI=CCCNC(C)C(=O)Nc1ccccc1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076985 SCANS=1052 47.540688 180.0 49.416992 228.0 49.916348 152.0 50.71685 152.0 52.187317 176.0 57.18895 176.0 57.411934 144.0 58.43745 168.0 59.970398 184.0 60.56218 160.0 64.421257 152.0 66.386574 188.0 67.822968 180.0 69.765945 212.0 72.4851 148.0 72.802322 164.0 73.833382 164.0 75.188911 180.0 78.01078 156.0 80.106056 168.0 80.127434 168.0 80.382408 204.0 80.566315 156.0 81.131836 152.0 85.353523 176.0 86.009392 144.0 86.095886 800.0 86.62516 152.0 87.099266 136.0 88.954323 200.0 93.057945 576.0 94.056328 172.0 94.467926 160.0 95.128738 220.0 95.424034 204.0 96.232605 156.0 97.997856 144.0 98.641228 156.0 98.900352 176.0 101.949936 180.0 102.640411 148.0 108.080124 1108.0 109.065483 764.0 114.090866 160.0 115.328384 192.0 115.790527 164.0 116.539192 180.0 116.947784 156.0 118.066216 600.0 119.069908 144.0 119.142662 156.0 120.462822 180.0 120.771034 224.0 120.843224 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1352.829224 232.0 1353.934814 164.0 1456.027588 220.0 1496.403442 140.0 1506.406006 216.0 1527.841064 148.0 1587.538696 140.0 1604.251831 144.0 1604.650391 196.0 1676.311768 184.0 1698.468018 152.0 1807.774048 164.0 1819.955078 220.0 1852.183594 152.0 1854.865601 144.0 1861.42041 164.0 1880.411621 156.0 1924.467896 232.0 1924.764771 140.0 1959.401733 144.0 1971.16333 200.0 1973.320068 140.0 END IONS BEGIN IONS PEPMASS=221.166 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_C2_D11_BA3_01_15697.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=N-(2-methylphenyl)-2-(propylamino)propanamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCCNC(C)C(=O)Nc1ccccc1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076986 SCANS=1063 44.938301 164.0 48.132622 160.0 48.284637 188.0 48.696274 176.0 58.879517 168.0 62.111588 188.0 63.347458 168.0 69.215103 144.0 71.515701 176.0 72.082359 148.0 74.876854 168.0 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1811.96521 192.0 1813.08374 140.0 1813.507446 156.0 1814.270386 256.0 1816.03418 144.0 1822.214111 144.0 1823.267822 216.0 1823.581177 160.0 1824.55127 172.0 1828.702515 140.0 1837.010376 220.0 1839.246094 144.0 1842.106689 232.0 1843.730103 196.0 1844.157471 152.0 1845.884399 156.0 1849.623047 192.0 1849.730713 148.0 1850.051147 164.0 1850.753174 156.0 1851.189941 144.0 1851.719604 136.0 1852.568848 172.0 1852.808716 208.0 1853.262817 280.0 1853.528442 192.0 1855.4646 144.0 1860.037964 176.0 1864.32373 160.0 1864.890991 176.0 1866.171875 144.0 1867.074707 160.0 1867.900513 196.0 1868.270386 164.0 1869.888062 160.0 1870.060181 200.0 1871.704468 216.0 1872.401978 156.0 1873.995605 172.0 1874.14209 160.0 1879.358643 220.0 1884.634277 240.0 1885.550293 308.0 1887.754761 152.0 1891.994507 172.0 1892.12439 228.0 1892.418701 144.0 1894.514771 224.0 1895.302979 212.0 1897.591309 152.0 1898.631836 140.0 1899.42981 180.0 1901.616333 156.0 1902.345459 216.0 1909.009521 208.0 1912.50708 248.0 1915.885742 152.0 1916.905151 176.0 1917.131714 148.0 1917.82019 172.0 1921.299561 208.0 1923.79541 224.0 1924.686035 148.0 1925.751465 148.0 1926.747314 208.0 1927.891968 140.0 1929.780029 180.0 1932.211426 168.0 1933.095215 196.0 1938.520386 128.0 1940.198608 200.0 1943.549072 144.0 1943.69812 144.0 1944.294922 164.0 1949.625732 192.0 1950.197021 176.0 1954.611816 172.0 1954.690918 160.0 1955.544678 156.0 1955.660156 140.0 1960.071167 196.0 1960.934814 184.0 1962.652588 132.0 1964.761841 156.0 1967.603638 248.0 1968.777954 180.0 1970.880371 172.0 1972.877808 144.0 1973.558594 144.0 1974.151001 188.0 1976.097046 176.0 1977.150024 192.0 1978.070557 160.0 1979.278809 132.0 1980.027344 168.0 1982.561157 152.0 1983.119507 228.0 1987.482666 204.0 1987.810913 208.0 1989.541748 144.0 1990.49646 156.0 1991.655151 232.0 1992.641235 240.0 1998.358154 160.0 2001.303345 192.0 2002.93396 176.0 END IONS BEGIN IONS PEPMASS=264.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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235.843597 112.0 235.864288 212.0 235.914871 108.0 235.968628 108.0 236.00824 132.0 236.105576 248.0 236.138535 232.0 236.184311 140.0 236.320251 192.0 236.514771 156.0 236.571991 104.0 237.121231 208.0 238.576187 160.0 238.717621 200.0 238.819107 144.0 240.572449 176.0 242.660721 188.0 243.278091 152.0 245.930206 140.0 246.051956 164.0 249.086487 160.0 249.447861 144.0 249.587494 204.0 250.665878 148.0 251.653168 156.0 253.047485 148.0 253.364182 168.0 254.252029 220.0 255.892242 144.0 258.221741 148.0 259.755981 168.0 260.035126 152.0 261.038574 124.0 261.201477 140.0 261.674561 140.0 261.957977 204.0 262.164551 136.0 262.660675 220.0 262.786499 188.0 263.092194 296.0 263.123566 444.0 263.17395 196.0 263.318604 120.0 263.40799 164.0 263.469025 120.0 263.610687 132.0 263.647003 132.0 263.700989 148.0 263.783142 264.0 263.883881 180.0 263.951874 156.0 263.994568 256.0 264.025452 320.0 264.039398 288.0 264.126221 332.0 264.176392 154356.0 264.247742 164.0 264.373596 148.0 264.397095 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196.0 1964.981689 148.0 1970.155273 156.0 1971.100586 144.0 1973.849731 240.0 1978.264648 188.0 1983.163086 168.0 1984.732178 188.0 1986.577026 180.0 1990.908447 180.0 1991.903198 140.0 1993.386963 208.0 2001.285767 144.0 2003.129272 144.0 END IONS BEGIN IONS PEPMASS=277.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=FLUTAMIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076990 SCANS=1856 68.870979 140.0 76.971657 184.0 87.161179 208.0 88.526672 156.0 102.207138 224.0 111.048874 144.0 113.039757 232.0 113.264175 140.0 115.204224 156.0 119.712303 196.0 128.561142 140.0 129.076187 180.0 130.020844 152.0 140.031097 176.0 141.037109 160.0 142.045517 164.0 142.149338 204.0 149.046249 164.0 150.002716 168.0 154.387955 208.0 156.880859 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1927.974487 144.0 1937.459473 152.0 1952.697998 184.0 1957.511841 156.0 1958.551025 160.0 1959.238159 188.0 1969.806519 164.0 2001.07666 144.0 2002.679688 212.0 END IONS BEGIN IONS PEPMASS=249.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=PINDOLOL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)NCC(O)COc1cccc2[nH]ccc12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076992 SCANS=1043 44.952892 140.0 45.081093 200.0 45.178699 192.0 45.200108 140.0 45.38496 204.0 45.500244 156.0 45.689846 176.0 45.837955 220.0 46.408379 152.0 46.459919 212.0 46.474842 168.0 46.862354 188.0 46.949596 160.0 47.128422 160.0 47.392502 196.0 47.426762 176.0 47.520016 176.0 48.016613 148.0 48.643417 156.0 49.156998 164.0 49.313416 140.0 50.140087 188.0 50.62183 152.0 50.69833 172.0 51.074577 140.0 51.228313 172.0 51.368019 192.0 51.725262 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1782.455322 224.0 1795.04834 204.0 1802.299194 204.0 1834.610474 168.0 1863.220215 164.0 1902.723633 164.0 1919.891479 176.0 1934.088989 148.0 1973.811157 144.0 1976.756714 256.0 END IONS BEGIN IONS PEPMASS=170.0 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Chlorzoxazone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Oc1nc2cc(Cl)ccc2o1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076996 SCANS=1229 57.806061 168.0 57.934761 172.0 61.42627 196.0 63.988888 196.0 74.835327 144.0 79.625587 172.0 86.967964 184.0 90.932251 252.0 98.846649 248.0 99.000351 372.0 100.992935 188.0 101.590248 140.0 104.275864 204.0 110.34935 172.0 113.981171 212.0 114.009796 1704.0 114.875374 220.0 115.016212 172.0 116.009079 384.0 116.971146 168.0 118.043427 148.0 118.740761 168.0 119.962769 196.0 124.000755 236.0 125.000107 140.0 126.010178 232.0 126.993179 208.0 127.999725 172.0 128.953995 216.0 130.008636 176.0 132.004974 164.0 134.943619 156.0 135.028091 212.0 139.72261 148.0 141.180328 152.0 141.781647 188.0 142.004517 580.0 142.500641 192.0 143.00592 144.0 143.786514 212.0 144.000366 152.0 144.996674 152.0 145.325211 156.0 145.490814 208.0 147.99826 152.0 152.627136 140.0 152.981415 172.0 154.002274 192.0 154.99826 228.0 168.991531 336.0 170.000488 16396.0 171.003098 1400.0 171.531982 144.0 171.997879 4388.0 172.203369 156.0 172.329346 112.0 172.409363 104.0 173.0009 312.0 188.011948 140.0 211.038788 200.0 213.189346 152.0 1215.103149 160.0 1478.284302 276.0 1542.224121 144.0 1588.446411 148.0 1695.814941 156.0 1713.696777 184.0 1829.259399 148.0 1937.634399 164.0 1941.789429 152.0 1960.88562 168.0 1994.813354 156.0 2002.269653 212.0 END IONS BEGIN IONS PEPMASS=381.033 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Econazole Nitrate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076997 SCANS=1449 45.135872 168.0 45.28442 144.0 47.270599 164.0 48.020718 260.0 48.144928 192.0 49.186272 172.0 49.351124 188.0 50.089333 144.0 50.358742 208.0 52.043499 148.0 52.100948 164.0 52.791378 228.0 53.557697 172.0 54.185863 164.0 54.213703 164.0 54.320736 228.0 54.532181 192.0 54.732254 216.0 54.857487 196.0 56.028255 180.0 56.434216 208.0 56.607792 176.0 58.402313 200.0 58.452518 144.0 59.22197 172.0 59.594749 192.0 59.628559 156.0 61.228333 188.0 61.519913 148.0 61.647991 196.0 61.743355 208.0 61.892017 176.0 62.664803 148.0 62.876106 140.0 62.959782 140.0 63.220631 252.0 63.405922 152.0 63.564507 192.0 63.597836 180.0 63.704227 216.0 63.774143 192.0 64.499397 208.0 65.150009 172.0 65.644135 168.0 66.646126 160.0 67.524796 152.0 67.722839 156.0 68.968422 168.0 69.42041 172.0 69.666054 260.0 70.066994 188.0 70.303772 208.0 70.679756 164.0 72.038246 212.0 72.995865 176.0 73.1558 140.0 73.321022 184.0 73.681061 140.0 73.852005 200.0 73.940979 152.0 74.139641 208.0 74.239075 212.0 75.404602 152.0 75.899712 144.0 76.002052 192.0 76.93145 208.0 77.176048 168.0 77.557693 184.0 77.726051 172.0 78.359032 172.0 78.436577 176.0 78.70121 148.0 80.396477 156.0 80.533951 192.0 80.650093 148.0 80.678696 168.0 81.605598 172.0 81.865372 176.0 82.142281 160.0 82.173767 144.0 82.245132 172.0 82.516106 140.0 82.550461 156.0 83.0467 256.0 83.328072 208.0 87.24334 152.0 87.566673 144.0 87.664253 244.0 88.311104 160.0 89.037544 396.0 89.119362 192.0 89.26786 244.0 89.648125 168.0 90.038643 184.0 90.059418 168.0 91.595848 200.0 91.693024 164.0 92.219795 140.0 92.541183 152.0 92.7845 188.0 92.93602 176.0 92.991676 212.0 93.354782 188.0 94.108208 176.0 97.107094 148.0 97.464378 140.0 98.198677 208.0 98.546112 144.0 98.999123 908.0 99.022858 144.0 99.092186 140.0 99.265785 176.0 100.00766 248.0 100.045479 172.0 100.326378 172.0 100.994942 428.0 101.76487 180.0 102.398315 184.0 102.985245 148.0 103.015541 200.0 103.85154 148.0 104.35923 184.0 105.753761 220.0 105.940941 148.0 107.749306 148.0 108.020119 148.0 108.086327 156.0 109.019485 164.0 109.110939 152.0 110.847542 228.0 110.885262 140.0 110.90966 180.0 111.729393 168.0 111.744118 156.0 112.241203 156.0 113.10952 216.0 113.211151 164.0 113.412422 148.0 113.711487 220.0 113.968086 96.0 114.694145 176.0 115.57402 212.0 115.882339 148.0 116.461555 148.0 116.620552 180.0 116.697945 200.0 116.863556 208.0 117.040054 172.0 117.591934 288.0 118.910011 152.0 120.261627 168.0 120.954529 172.0 121.362015 152.0 121.759201 180.0 122.069061 204.0 122.11525 172.0 122.709816 168.0 123.218765 232.0 123.336769 220.0 123.491539 184.0 124.300995 172.0 124.371178 148.0 124.624344 152.0 124.747368 180.0 124.906685 156.0 124.926369 184.0 124.945732 288.0 124.964531 172.0 124.979881 160.0 125.016052 101488.0 125.069786 228.0 125.107513 168.0 125.380814 260.0 125.897507 112.0 126.018585 8092.0 126.718544 100.0 126.919838 148.0 126.978699 196.0 127.01252 23320.0 127.08181 116.0 127.271202 144.0 128.015503 960.0 128.267853 200.0 128.583618 144.0 128.836914 164.0 128.929169 256.0 129.159775 144.0 129.846069 152.0 130.136536 148.0 131.749008 152.0 132.302444 140.0 132.444427 144.0 132.930466 164.0 133.056702 164.0 134.071091 148.0 135.288361 192.0 137.01532 216.0 138.766739 144.0 142.595123 96.0 143.016708 140.0 144.465134 144.0 145.591675 144.0 147.913559 148.0 148.248856 164.0 148.296265 172.0 149.016983 200.0 149.676147 160.0 149.959915 148.0 150.356277 160.0 151.485916 164.0 152.784561 152.0 153.020828 200.0 154.335922 172.0 156.840866 192.0 157.070267 160.0 157.671997 160.0 158.97612 412.0 159.987198 144.0 160.158432 140.0 160.740814 164.0 160.972427 336.0 162.588165 140.0 163.414017 152.0 164.724396 192.0 165.082214 204.0 167.43811 140.0 168.808456 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1846.307373 164.0 1847.205444 164.0 1848.240723 176.0 1851.819092 184.0 1852.855591 172.0 1862.394653 176.0 1864.173096 228.0 1866.03833 220.0 1868.455078 156.0 1874.059937 196.0 1874.318481 168.0 1880.93335 188.0 1884.059448 160.0 1884.396362 140.0 1887.689575 176.0 1892.795044 144.0 1896.32959 176.0 1896.538086 144.0 1901.325195 224.0 1906.892334 152.0 1909.544067 200.0 1919.245239 144.0 1919.646362 156.0 1924.157349 144.0 1927.502686 168.0 1930.614746 164.0 1931.690552 160.0 1931.96167 140.0 1932.119141 144.0 1934.228149 172.0 1934.700928 196.0 1939.860718 180.0 1948.575195 192.0 1949.173828 152.0 1950.095459 156.0 1952.214233 160.0 1953.287231 212.0 1954.439819 168.0 1960.172119 148.0 1962.472656 152.0 1963.927734 228.0 1965.277588 176.0 1966.919067 176.0 1967.510498 212.0 1972.864136 156.0 1973.279663 176.0 1973.633301 220.0 1974.83606 144.0 1976.561157 176.0 1979.367188 204.0 1980.305908 208.0 1984.81665 196.0 1985.535034 184.0 1996.769775 140.0 1998.362061 200.0 1999.821533 304.0 2001.905518 192.0 END IONS BEGIN IONS PEPMASS=211.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C(C1=NCCN1)c2cccc3ccccc23 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076998 SCANS=1064 45.186718 172.0 45.354115 224.0 45.916138 160.0 46.053806 244.0 46.412437 180.0 47.530983 248.0 47.653187 188.0 47.77417 148.0 48.332954 160.0 48.453415 148.0 48.697559 176.0 49.123501 148.0 49.134663 152.0 49.657837 180.0 49.726585 272.0 49.997837 196.0 50.110485 176.0 50.237373 160.0 50.488792 204.0 50.841557 164.0 50.9921 160.0 51.410812 232.0 51.535046 224.0 51.776798 140.0 51.964584 144.0 52.596355 152.0 52.844921 184.0 53.757462 196.0 53.871349 140.0 54.029236 140.0 54.146339 188.0 54.363312 140.0 54.410282 204.0 54.44846 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116.0 213.249008 108.0 213.314117 108.0 213.343979 288.0 213.401535 132.0 213.519745 168.0 213.5504 132.0 213.588654 236.0 213.644989 164.0 213.688232 280.0 213.732315 140.0 213.790436 296.0 213.915817 160.0 213.947235 132.0 214.124435 260.0 214.181015 144.0 214.419647 136.0 214.490967 132.0 214.787094 180.0 219.073624 152.0 219.250412 140.0 237.366089 192.0 246.080643 140.0 277.258301 120.0 288.243835 180.0 321.791595 148.0 720.196167 148.0 1133.040527 200.0 1254.34436 220.0 1424.159058 164.0 1431.311035 256.0 1461.406494 224.0 1476.984619 200.0 1492.637695 280.0 1502.728027 216.0 1553.046021 144.0 1556.153687 228.0 1561.591553 196.0 1599.468872 188.0 1603.666626 144.0 1614.188721 152.0 1615.220459 236.0 1645.243164 216.0 1666.503174 176.0 1718.3573 156.0 1741.709717 164.0 1761.894165 200.0 1810.030518 148.0 1810.242188 156.0 1818.89856 180.0 1831.184937 164.0 1835.019653 148.0 1841.744263 172.0 1842.854858 232.0 1844.384521 152.0 1850.766602 152.0 1852.86499 152.0 1854.510254 144.0 1855.09314 184.0 1859.579346 168.0 1866.25415 152.0 1874.526123 144.0 1892.034058 184.0 1892.726685 208.0 1893.298218 180.0 1906.189331 160.0 1911.841797 164.0 1912.024536 148.0 1914.827881 252.0 1935.437256 160.0 1936.015259 148.0 1939.49353 156.0 1940.098267 216.0 1956.631226 172.0 1966.222656 152.0 1966.496338 212.0 1970.372925 208.0 1984.259033 164.0 1990.505615 212.0 1992.850586 152.0 2000.1875 160.0 END IONS BEGIN IONS PEPMASS=361.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=49562-28-9 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000076999 SCANS=3209 44.958183 152.0 46.003803 180.0 46.014603 180.0 46.034859 180.0 46.0984 104.0 46.734314 196.0 47.135204 196.0 47.610561 140.0 47.629791 200.0 47.692997 204.0 47.845692 160.0 48.027596 212.0 48.274815 156.0 48.55595 216.0 49.342716 188.0 49.465828 156.0 49.635353 168.0 49.958393 140.0 50.276836 176.0 50.484505 144.0 50.779087 172.0 50.859962 148.0 51.788166 128.0 51.907162 168.0 52.011894 152.0 52.328167 140.0 53.112885 168.0 53.253906 128.0 53.284187 232.0 53.556217 152.0 53.64365 180.0 53.68885 180.0 54.020409 180.0 54.160938 160.0 55.260647 184.0 55.441303 224.0 55.460571 192.0 56.226551 160.0 56.287758 160.0 56.790611 144.0 56.864128 140.0 57.374065 164.0 57.869621 156.0 57.995361 148.0 58.787746 156.0 59.771553 168.0 60.118279 188.0 60.563416 140.0 60.777489 196.0 61.029121 172.0 61.075775 144.0 61.444977 224.0 61.579613 160.0 61.608902 192.0 61.629215 168.0 61.663593 168.0 61.826244 152.0 62.083614 184.0 62.485634 164.0 62.694717 148.0 62.986607 256.0 63.664494 180.0 63.708965 184.0 63.753029 164.0 64.306099 152.0 64.587135 176.0 64.641708 144.0 64.833885 240.0 64.92366 184.0 64.992638 168.0 65.433029 140.0 65.734451 140.0 65.975105 220.0 66.054352 176.0 66.221069 204.0 67.256432 120.0 67.930992 184.0 68.086037 164.0 68.198647 176.0 68.241386 228.0 68.313751 144.0 68.585449 228.0 68.60688 156.0 68.821365 152.0 68.890732 240.0 69.006416 232.0 69.307655 224.0 69.519913 220.0 69.70092 204.0 69.712547 184.0 70.428963 216.0 70.63121 140.0 70.70591 168.0 70.824211 160.0 71.421265 140.0 71.582832 180.0 72.566246 168.0 72.606941 192.0 73.181305 200.0 73.201736 192.0 73.662239 164.0 74.415779 180.0 74.795715 164.0 74.809486 228.0 74.859413 160.0 75.679626 172.0 76.387718 200.0 76.413811 208.0 76.434692 140.0 76.608795 148.0 77.873489 196.0 79.160927 184.0 79.879738 176.0 80.171745 164.0 80.938087 144.0 80.968536 140.0 81.987183 152.0 82.030441 176.0 82.190956 196.0 83.328033 144.0 83.797447 188.0 83.844826 168.0 83.899506 160.0 83.914093 188.0 83.930504 148.0 83.963326 180.0 83.994331 144.0 84.965721 160.0 85.140099 208.0 85.417641 140.0 85.629311 164.0 85.756439 168.0 85.907646 156.0 85.979607 220.0 86.129158 164.0 87.001358 156.0 87.083061 196.0 87.293839 164.0 87.544289 196.0 87.764175 192.0 87.885414 184.0 87.978737 156.0 88.575272 204.0 88.87336 204.0 88.940918 192.0 89.04982 184.0 89.273064 112.0 89.510574 176.0 89.804893 164.0 90.07827 184.0 90.165184 176.0 90.3713 196.0 90.662918 144.0 91.040886 132.0 91.143021 236.0 91.18293 196.0 91.338837 144.0 91.94664 148.0 92.698212 164.0 93.032127 144.0 93.907471 148.0 94.034813 168.0 94.452164 160.0 94.746414 152.0 95.068283 164.0 95.241081 192.0 96.115204 164.0 96.412033 168.0 96.490219 156.0 96.783707 196.0 97.946342 152.0 98.579666 164.0 98.747704 140.0 98.777374 172.0 98.836731 152.0 98.999054 212.0 99.474403 192.0 99.520561 144.0 99.592056 140.0 99.770897 144.0 100.001648 156.0 100.699478 188.0 101.013298 172.0 101.097458 152.0 101.264595 116.0 101.387711 288.0 101.602264 164.0 101.660454 144.0 102.060196 156.0 102.543335 236.0 102.697281 216.0 102.857994 164.0 102.892311 156.0 104.269745 140.0 104.391724 304.0 105.053673 192.0 105.214897 180.0 105.861015 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409.137024 160.0 409.217529 140.0 412.040771 172.0 413.158661 268.0 413.191467 244.0 416.074524 148.0 416.180084 252.0 420.854401 148.0 423.161591 216.0 424.158936 164.0 424.779175 144.0 428.05896 148.0 434.075562 148.0 438.55307 152.0 441.166656 9736.0 441.495605 152.0 442.169159 2644.0 443.170868 1140.0 443.237915 184.0 457.182098 180.0 458.190247 4632.0 458.259399 148.0 458.289246 176.0 459.195465 976.0 459.87561 160.0 460.196655 448.0 461.209045 132.0 550.806152 176.0 621.934204 160.0 1843.009033 156.0 END IONS BEGIN IONS PEPMASS=458.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=MINOCYCLINE HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077001 SCANS=1032 46.092796 144.0 47.60099 148.0 54.02631 156.0 56.491074 164.0 67.317276 144.0 68.407608 148.0 70.050369 140.0 70.865654 140.0 80.335854 236.0 83.748108 144.0 87.719505 164.0 93.826569 144.0 95.035378 192.0 98.015388 200.0 98.057777 176.0 99.064499 144.0 110.092407 164.0 118.236046 176.0 120.521561 156.0 123.921059 156.0 124.036301 172.0 126.050758 224.0 127.056198 160.0 132.455948 172.0 136.076675 144.0 137.086334 180.0 138.092392 140.0 140.09938 176.0 144.064804 316.0 147.292175 196.0 148.080688 224.0 149.020416 156.0 149.797989 216.0 152.032715 220.0 152.071426 328.0 154.049713 516.0 154.078949 172.0 155.051178 156.0 165.015823 160.0 165.079742 144.0 166.086975 216.0 167.026642 160.0 170.04689 256.0 171.047592 184.0 172.069504 240.0 174.067322 220.0 174.090942 148.0 175.095566 160.0 175.546204 192.0 176.06488 176.0 177.016937 296.0 178.085251 512.0 179.00708 156.0 179.057602 140.0 179.129608 184.0 179.396088 148.0 180.228775 164.0 182.052994 220.0 182.079926 148.0 183.080292 168.0 187.035965 160.0 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144.0 856.88092 176.0 899.330078 156.0 END IONS BEGIN IONS PEPMASS=229.6 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=MINOCYCLINE HYDROCHLORIDE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(=O)N)C1=O)O)O)N(C)C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077002 SCANS=1034 47.155743 176.0 47.189919 240.0 48.722763 140.0 49.593338 180.0 51.503616 180.0 53.327827 180.0 54.263569 144.0 54.654266 152.0 55.177872 208.0 56.489578 156.0 59.021561 140.0 64.154617 140.0 64.665779 140.0 67.070915 176.0 67.229126 156.0 67.685204 236.0 67.752357 156.0 68.113258 160.0 68.641563 188.0 69.236488 144.0 70.153687 188.0 71.407867 160.0 71.555954 156.0 72.176872 168.0 72.308823 152.0 72.554443 208.0 72.931297 164.0 75.740311 168.0 75.882416 228.0 77.675209 228.0 77.898148 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160.0 1858.687134 172.0 1889.78418 196.0 1890.571533 180.0 1895.672241 244.0 1901.725708 160.0 1902.220459 216.0 1909.423584 216.0 1911.763794 164.0 1915.882324 172.0 1916.858154 184.0 1920.816284 148.0 1932.286743 156.0 1933.520508 180.0 1936.400879 212.0 1939.467529 172.0 1945.669556 140.0 1947.311646 168.0 1953.728394 144.0 1954.889893 184.0 1956.051636 156.0 1957.654053 140.0 1968.474243 140.0 1969.233765 156.0 1969.701904 164.0 1969.772583 248.0 1970.120361 144.0 1970.408569 156.0 1978.739868 208.0 1978.902466 156.0 1985.713745 184.0 1998.995239 200.0 2000.624023 228.0 2001.282837 160.0 END IONS BEGIN IONS PEPMASS=167.064 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_E2_F11_BA4_01_15698.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=536-33-4 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCc1cc(ccn1)C(=S)N INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077005 SCANS=347 45.781384 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1864.965332 160.0 1912.582275 216.0 1930.415283 220.0 1951.231079 216.0 1951.327881 176.0 1958.966797 152.0 1984.490356 200.0 1987.825562 152.0 END IONS BEGIN IONS PEPMASS=777.698 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=L-THYROXINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077006 SCANS=1247 46.122585 208.0 47.631069 168.0 52.69585 176.0 53.877037 144.0 60.215424 164.0 66.22094 248.0 70.644455 160.0 75.648315 276.0 78.443443 216.0 78.637466 204.0 82.257576 172.0 87.885246 148.0 88.683777 220.0 93.268044 156.0 97.556526 240.0 97.709923 144.0 104.052185 164.0 106.938644 148.0 108.695274 188.0 111.447395 280.0 111.962776 148.0 114.64698 156.0 117.05706 396.0 117.740623 168.0 118.063728 148.0 119.683632 152.0 125.630371 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1633.047119 220.0 1648.946533 176.0 1676.589111 156.0 1679.206177 176.0 1704.740845 160.0 1706.393066 200.0 1711.914185 200.0 1758.532715 148.0 1783.585327 164.0 1792.674927 196.0 1793.812744 164.0 1815.5 140.0 1816.339722 152.0 1822.214233 216.0 1832.892578 180.0 1851.815186 180.0 1852.029297 248.0 1855.705688 236.0 1866.756592 208.0 1895.285645 148.0 1896.308228 144.0 1901.000122 168.0 1907.105591 184.0 1922.599609 164.0 1924.546265 304.0 1932.141357 184.0 1933.961426 152.0 1951.796875 172.0 1969.590332 228.0 1983.28772 244.0 2001.375244 144.0 END IONS BEGIN IONS PEPMASS=253.123 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Cimetidine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CNC(=NC#N)NCCSCc1[nH]cnc1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077008 SCANS=972 45.368732 156.0 46.76144 160.0 47.185684 232.0 48.126865 216.0 48.142056 204.0 48.31068 140.0 48.346466 144.0 48.49485 224.0 48.682144 160.0 49.068974 172.0 49.101044 184.0 50.757713 144.0 51.01754 156.0 51.208218 188.0 56.705036 168.0 59.19273 188.0 60.095016 168.0 61.599411 208.0 65.673012 160.0 66.54364 176.0 67.888008 140.0 69.171715 220.0 69.890343 172.0 70.326965 200.0 71.125389 148.0 75.934219 176.0 75.946358 168.0 77.350815 152.0 79.417747 236.0 79.524208 160.0 80.710686 144.0 81.774506 140.0 82.140282 144.0 83.073708 180.0 86.882416 172.0 87.527359 152.0 87.60186 144.0 87.825546 144.0 87.980431 164.0 90.535812 160.0 90.898941 168.0 91.097244 228.0 93.943939 208.0 94.856689 152.0 94.899338 152.0 95.060173 6748.0 95.101089 144.0 96.06459 288.0 99.06588 2440.0 99.085609 196.0 100.065155 140.0 101.07312 152.0 101.116943 176.0 103.034676 564.0 103.20932 144.0 105.322922 228.0 107.856506 156.0 109.837463 180.0 110.943687 168.0 112.202988 192.0 112.83213 168.0 112.93998 160.0 114.272217 144.0 114.896461 160.0 115.030899 156.0 116.947556 124.0 116.988106 156.0 117.023537 216.0 117.048424 15828.0 117.08931 148.0 118.050865 844.0 118.0821 260.0 119.043594 1060.0 120.836067 148.0 120.954239 172.0 121.532806 168.0 122.117157 180.0 124.441925 152.0 125.08165 184.0 125.142296 152.0 125.218002 208.0 128.027023 392.0 132.034424 176.0 132.066956 196.0 135.119095 204.0 142.042145 156.0 145.300888 160.0 150.343719 168.0 150.912872 164.0 154.880005 140.0 155.064774 480.0 155.115417 176.0 156.063782 156.0 158.099289 164.0 158.985413 128.0 159.011215 156.0 159.070038 41992.0 159.185715 104.0 159.35405 120.0 159.501312 160.0 160.0 168.0 160.07106 2036.0 161.066589 1796.0 161.09642 144.0 161.286972 144.0 163.43399 148.0 167.924835 168.0 172.090424 1380.0 173.090698 396.0 173.959167 160.0 174.081528 252.0 174.250687 144.0 174.966034 168.0 175.419159 188.0 177.165939 140.0 178.761673 148.0 183.872375 164.0 183.91066 132.0 186.99733 164.0 193.117401 348.0 195.909668 272.0 197.087372 320.0 198.757446 200.0 198.914612 176.0 204.927231 172.0 211.101501 3108.0 212.104233 868.0 213.093384 264.0 213.922958 144.0 214.924408 152.0 218.863892 156.0 222.079498 400.0 234.952179 148.0 237.942245 152.0 244.940674 240.0 247.285599 160.0 252.109863 188.0 252.550049 212.0 252.735779 96.0 252.847382 112.0 252.877594 176.0 253.057236 300.0 253.123688 27948.0 253.344055 144.0 254.1241 1888.0 254.222443 104.0 254.349854 184.0 254.431473 112.0 254.946381 156.0 255.120911 2128.0 255.506012 140.0 255.972076 140.0 256.105957 136.0 257.974365 188.0 1185.156006 204.0 1208.988892 168.0 1305.952393 228.0 1325.61853 172.0 1338.264771 152.0 1372.247192 172.0 1374.696167 180.0 1381.974487 184.0 1397.250977 156.0 1432.677734 152.0 1433.672363 192.0 1443.659912 152.0 1449.602417 148.0 1490.67334 200.0 1511.532227 220.0 1524.194824 172.0 1568.082642 168.0 1582.087524 184.0 1582.586304 160.0 1586.642822 176.0 1602.809326 148.0 1637.465332 160.0 1648.41272 144.0 1654.357422 160.0 1654.916138 188.0 1671.124756 148.0 1678.610352 156.0 1680.258057 212.0 1680.796509 224.0 1687.731323 280.0 1701.528809 180.0 1703.179443 140.0 1705.340332 168.0 1706.104858 152.0 1733.822632 156.0 1736.75769 140.0 1745.403076 196.0 1767.323608 160.0 1768.319458 228.0 1770.002197 180.0 1771.45105 144.0 1810.135376 180.0 1832.236084 188.0 1843.755371 184.0 1850.42749 196.0 1880.497314 172.0 1882.543457 204.0 1910.391968 164.0 1920.758179 220.0 1928.774048 184.0 1936.797974 180.0 1944.434692 156.0 1946.453857 160.0 1952.464722 168.0 1953.203491 168.0 1981.860352 152.0 2001.089844 160.0 END IONS BEGIN IONS PEPMASS=242.102 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=[2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1ccccc1OCC(O)COC(=O)N INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077009 SCANS=1109 45.797428 156.0 48.601662 144.0 50.345943 220.0 54.169651 164.0 55.239861 148.0 58.374832 192.0 58.770882 176.0 59.78994 196.0 59.869995 148.0 62.598534 160.0 63.030758 176.0 66.511215 156.0 67.392265 216.0 68.32682 168.0 70.969414 204.0 71.113686 160.0 71.796753 168.0 75.807709 152.0 76.809158 172.0 81.009621 212.0 84.005165 148.0 87.844254 220.0 89.925201 200.0 90.023376 216.0 90.657112 176.0 91.06311 144.0 91.569023 180.0 93.031822 156.0 93.077896 140.0 93.193146 164.0 95.051109 480.0 99.28231 184.0 101.790794 176.0 103.05471 1236.0 103.701317 160.0 104.058342 184.0 105.070656 552.0 105.605049 156.0 107.04908 528.0 108.055099 188.0 108.653847 144.0 108.751381 148.0 109.029236 236.0 109.06382 136.0 110.035805 324.0 110.052528 204.0 110.914413 144.0 111.040215 144.0 111.910194 240.0 117.072151 172.0 117.939468 152.0 118.023781 180.0 118.050537 12672.0 119.051994 548.0 120.054153 160.0 120.941177 176.0 121.02829 424.0 121.062881 648.0 122.036102 2384.0 123.041428 828.0 124.053757 184.0 124.87088 172.0 125.059692 3596.0 126.062965 368.0 126.828331 116.0 130.043228 160.0 131.049332 492.0 132.058563 168.0 133.065109 148.0 134.050125 164.0 134.103134 156.0 135.046646 144.0 135.08139 1596.0 136.08493 296.0 137.060547 1112.0 137.503311 140.0 145.066177 468.0 145.898987 180.0 148.051239 944.0 149.059036 152.0 151.075485 2240.0 151.284851 148.0 151.831253 196.0 152.079025 348.0 153.083817 256.0 154.929642 160.0 156.058899 144.0 159.974335 168.0 162.075638 192.0 162.471161 180.0 163.075699 8524.0 163.182281 172.0 164.050415 148.0 164.078323 924.0 165.079376 212.0 167.0681 176.0 181.08609 1560.0 182.090179 176.0 199.096848 3356.0 200.09964 400.0 201.403931 140.0 224.093124 1092.0 225.100677 240.0 226.098541 168.0 228.98674 140.0 229.499023 200.0 236.140579 208.0 240.087082 148.0 242.105484 196.0 245.028046 172.0 1387.478271 152.0 1416.744629 176.0 1434.585205 168.0 1442.859253 172.0 1448.413818 168.0 1456.636475 176.0 1594.700928 216.0 1654.261353 152.0 1718.624634 172.0 1761.004761 144.0 1761.313843 164.0 1765.40918 184.0 1770.137207 176.0 1777.010376 148.0 1798.384033 144.0 1820.006592 196.0 1833.583496 148.0 1902.537109 176.0 1907.845093 172.0 1933.900879 192.0 1937.36853 144.0 1959.366821 212.0 1975.35437 140.0 1990.163696 212.0 1999.230591 168.0 END IONS BEGIN IONS PEPMASS=242.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=61-68-7 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1cccc(Nc2ccccc2C(=O)O)c1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077010 SCANS=2370 45.571392 168.0 45.584827 172.0 45.921398 220.0 46.749191 152.0 46.918091 164.0 47.255436 176.0 48.465744 148.0 48.507324 176.0 48.862843 148.0 48.982567 148.0 50.255569 272.0 50.761967 164.0 51.047398 148.0 53.062023 212.0 53.345119 160.0 54.096397 204.0 54.33968 200.0 56.278687 164.0 58.43716 228.0 60.537132 192.0 60.848766 192.0 60.940403 188.0 61.284264 164.0 62.285515 280.0 63.019657 168.0 63.144539 220.0 65.218948 172.0 66.404083 176.0 66.439774 180.0 68.093353 172.0 68.127846 144.0 68.545761 144.0 68.577072 140.0 69.350609 216.0 71.044838 184.0 71.442986 144.0 71.944656 176.0 72.083694 200.0 72.413589 192.0 73.00341 164.0 73.650139 176.0 73.728729 168.0 74.604614 172.0 75.435539 140.0 75.563515 180.0 77.532967 144.0 77.701302 188.0 78.651588 220.0 78.966095 148.0 80.619514 144.0 80.699951 148.0 80.948677 168.0 81.287476 156.0 81.700729 196.0 82.075356 188.0 83.364212 152.0 83.409653 152.0 83.795456 144.0 84.494713 180.0 84.749207 164.0 85.127075 168.0 85.439545 196.0 85.955444 144.0 87.014183 208.0 87.121895 184.0 87.8386 188.0 88.438408 180.0 89.608337 144.0 90.566109 188.0 94.156258 140.0 96.325867 164.0 97.040184 204.0 97.320763 144.0 98.97113 144.0 99.127617 192.0 99.651459 192.0 100.664902 188.0 101.325394 144.0 101.832909 164.0 102.080818 168.0 104.48101 152.0 105.071823 144.0 107.179588 188.0 107.837906 164.0 108.865547 168.0 109.439415 216.0 109.472733 172.0 109.656059 164.0 110.14431 152.0 110.347015 172.0 110.467834 156.0 111.140839 180.0 111.954346 188.0 113.316788 164.0 114.540451 156.0 115.886353 148.0 116.530022 144.0 117.537193 204.0 117.911293 160.0 119.365936 240.0 121.287186 140.0 121.627174 192.0 121.917091 144.0 122.669838 168.0 122.733772 208.0 125.0755 164.0 126.889473 148.0 127.185593 152.0 127.965668 164.0 128.204437 212.0 128.630722 176.0 129.351807 148.0 129.408401 256.0 129.877502 140.0 130.29747 144.0 131.087021 144.0 133.513657 152.0 136.033371 132.0 136.162201 252.0 136.729477 200.0 139.884674 212.0 140.051865 168.0 140.134308 160.0 140.469086 168.0 141.288818 160.0 141.378723 160.0 141.646271 204.0 142.141785 148.0 142.431427 252.0 142.795334 196.0 143.223511 192.0 143.538101 176.0 144.888535 148.0 146.05394 144.0 148.383179 184.0 148.426819 168.0 150.099777 156.0 150.161713 180.0 151.055695 168.0 151.135452 240.0 151.228455 196.0 151.598267 156.0 152.064041 172.0 153.072052 384.0 153.856247 220.0 153.979706 176.0 154.067459 164.0 154.758652 148.0 155.070786 176.0 156.996582 212.0 157.054932 176.0 158.079254 168.0 159.059219 176.0 159.45607 144.0 160.384827 152.0 161.018112 212.0 161.098938 172.0 162.047668 156.0 162.813721 164.0 164.407394 244.0 164.551651 148.0 165.209702 200.0 165.524521 184.0 166.067322 160.0 166.583771 148.0 167.071686 320.0 168.092514 156.0 169.053818 164.0 169.675461 220.0 170.094406 140.0 170.332016 196.0 171.50293 184.0 173.303513 156.0 174.182373 160.0 174.279572 184.0 175.345352 200.0 177.184479 220.0 178.061569 140.0 178.069397 160.0 178.077026 304.0 179.054092 168.0 179.07428 1072.0 179.179703 152.0 180.081894 6688.0 180.12941 152.0 180.201538 204.0 180.250549 152.0 180.639984 152.0 181.087769 3144.0 181.295959 176.0 182.060699 128.0 182.086655 548.0 182.26738 168.0 183.068268 1008.0 183.106705 316.0 184.070175 392.0 184.107956 184.0 184.126892 176.0 186.771484 192.0 189.394608 200.0 190.066269 160.0 191.077469 132.0 192.079147 240.0 192.513458 204.0 193.088165 176.0 193.3871 148.0 194.065811 224.0 194.097641 744.0 194.709595 152.0 195.066788 228.0 195.092239 308.0 195.102875 172.0 196.075226 616.0 196.11084 248.0 196.221527 104.0 196.281906 144.0 196.960083 188.0 197.077103 252.0 198.115387 156.0 199.659164 300.0 200.129105 204.0 200.427673 168.0 200.602417 148.0 201.822052 152.0 204.08345 340.0 204.961411 172.0 205.528839 176.0 206.095474 192.0 206.520142 176.0 207.070007 496.0 207.101349 264.0 207.490906 228.0 208.075577 9144.0 208.365723 132.0 208.420837 184.0 208.898102 148.0 208.957901 164.0 208.98584 136.0 209.084061 59380.0 209.151672 160.0 209.174561 104.0 209.495422 120.0 209.535706 108.0 209.58287 196.0 209.671799 96.0 209.840027 112.0 209.959763 128.0 210.044693 204.0 210.087372 8368.0 211.08931 1004.0 211.356201 164.0 212.538406 148.0 212.994217 236.0 214.122742 212.0 214.761032 168.0 215.181244 148.0 215.274216 200.0 217.100769 188.0 217.637756 184.0 218.050003 112.0 218.771942 140.0 219.624222 168.0 219.715668 164.0 220.10527 212.0 220.377014 216.0 220.604584 144.0 220.776077 164.0 221.080811 176.0 222.090881 2572.0 222.162262 156.0 222.280945 152.0 222.361069 140.0 222.498215 196.0 222.989746 184.0 223.09877 1992.0 223.326691 156.0 223.421875 216.0 223.445755 140.0 223.561722 196.0 223.585526 188.0 223.646713 108.0 223.815048 200.0 223.850479 148.0 223.872223 112.0 223.899567 128.0 223.964996 124.0 224.011581 256.0 224.108002 181976.0 224.272156 148.0 224.335571 184.0 224.406677 144.0 224.488739 112.0 224.570953 112.0 224.598114 356.0 224.675537 172.0 224.699844 188.0 224.793671 108.0 225.110596 20940.0 225.225357 168.0 225.402161 132.0 225.4655 204.0 225.503799 128.0 225.557831 176.0 225.870361 144.0 226.113159 1992.0 226.35994 112.0 226.459549 204.0 226.494415 120.0 226.541412 280.0 226.608231 208.0 226.650177 152.0 226.688614 136.0 226.731216 136.0 226.768433 184.0 226.823227 180.0 226.846588 124.0 227.118637 120.0 234.098724 140.0 234.882004 172.0 236.090286 172.0 241.016098 156.0 241.065536 152.0 241.109131 1004.0 241.93158 164.0 242.117935 16704.0 243.120026 1696.0 244.118423 388.0 244.923096 112.0 244.967438 108.0 253.546829 160.0 338.768707 152.0 373.230408 104.0 1217.078491 204.0 1531.219482 152.0 1599.894165 148.0 1664.102295 148.0 1730.906616 176.0 1815.033081 172.0 1892.253662 188.0 1900.279419 148.0 1918.168335 232.0 1926.982544 152.0 1958.660889 184.0 1971.303833 192.0 END IONS BEGIN IONS PEPMASS=270.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Norflex [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)CCOC(c1ccccc1)c2ccccc2C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077011 SCANS=1194 44.891254 132.0 44.974094 164.0 45.002129 176.0 45.032539 152.0 45.052883 172.0 45.066242 168.0 45.165676 180.0 45.214294 140.0 45.345192 132.0 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1959.981812 184.0 1960.484009 156.0 1961.259644 172.0 1961.374268 164.0 1961.814941 192.0 1963.022949 184.0 1963.369751 108.0 1963.837646 124.0 1964.231201 200.0 1964.49585 152.0 1964.936523 156.0 1965.589844 140.0 1966.48999 140.0 1966.825439 164.0 1967.196167 152.0 1968.017212 188.0 1968.09668 164.0 1968.176147 188.0 1968.290894 180.0 1969.642212 152.0 1969.910767 224.0 1971.139404 168.0 1971.639038 144.0 1971.939453 160.0 1973.477661 140.0 1976.511475 216.0 1977.361084 156.0 1977.672119 196.0 1977.779419 152.0 1978.308228 156.0 1978.370117 164.0 1978.814575 180.0 1979.459229 188.0 1979.680542 168.0 1979.969604 192.0 1980.78772 156.0 1981.708984 180.0 1982.435669 180.0 1983.676514 152.0 1985.121704 152.0 1985.432007 172.0 1985.759277 148.0 1985.928711 184.0 1986.008545 160.0 1986.108398 132.0 1986.526123 176.0 1987.673218 264.0 1987.77002 160.0 1988.373413 240.0 1988.662109 120.0 1989.868774 152.0 1990.348267 140.0 1990.747803 232.0 1991.351807 176.0 1991.419922 176.0 1993.412842 200.0 1995.572754 140.0 1995.786133 156.0 1996.026245 204.0 1996.595459 188.0 1996.960083 152.0 1999.540161 172.0 2000.074219 144.0 2000.207764 152.0 2000.565796 128.0 2000.839844 176.0 2001.225586 184.0 2001.489746 156.0 2001.970581 156.0 2002.037476 136.0 END IONS BEGIN IONS PEPMASS=227.12 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=METYRAPONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)(C(=O)c1cccnc1)c2cccnc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077012 SCANS=1027 45.713943 208.0 46.538513 296.0 46.884029 168.0 47.524002 236.0 47.567245 128.0 47.615978 176.0 47.626965 240.0 47.672302 244.0 47.74929 248.0 47.873905 144.0 47.99028 196.0 48.835041 152.0 48.935234 192.0 50.217499 140.0 50.596207 244.0 50.756313 196.0 51.064484 208.0 51.52634 172.0 51.63784 168.0 51.915684 208.0 52.138203 180.0 52.319443 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1839.664185 176.0 1840.748535 144.0 1841.542725 144.0 1844.567505 220.0 1846.380249 188.0 1848.655762 188.0 1850.393433 156.0 1856.6073 116.0 1857.111816 188.0 1857.369141 140.0 1857.832275 220.0 1858.510132 192.0 1862.364624 156.0 1863.575928 160.0 1863.782227 168.0 1864.186035 208.0 1864.70166 196.0 1865.690186 148.0 1866.954102 156.0 1867.564819 168.0 1867.745483 152.0 1870.120239 192.0 1874.80542 224.0 1876.055176 204.0 1879.33252 164.0 1881.438477 144.0 1882.595459 144.0 1882.74231 148.0 1882.910889 176.0 1883.804688 152.0 1885.031494 160.0 1887.339478 140.0 1888.844238 232.0 1889.05188 188.0 1890.990112 148.0 1894.834839 152.0 1896.40332 196.0 1896.567993 164.0 1900.592041 160.0 1900.6875 144.0 1901.928467 172.0 1902.249634 140.0 1902.570923 144.0 1904.385742 180.0 1904.872192 156.0 1906.262329 160.0 1907.54187 152.0 1908.322388 140.0 1908.748413 140.0 1909.531128 172.0 1910.627075 168.0 1911.001221 208.0 1913.133423 140.0 1915.014282 160.0 1915.972534 144.0 1916.190308 144.0 1919.877441 152.0 1920.034424 164.0 1921.639526 152.0 1925.952026 144.0 1929.508667 184.0 1930.846436 160.0 1931.791138 292.0 1932.088623 160.0 1934.749023 152.0 1936.631714 152.0 1937.358765 152.0 1938.611694 204.0 1940.171875 144.0 1940.364746 232.0 1941.380859 164.0 1941.750244 176.0 1942.750244 160.0 1943.21521 176.0 1946.023804 172.0 1946.752563 252.0 1949.713135 204.0 1950.530518 168.0 1950.776733 200.0 1951.057983 156.0 1951.20752 144.0 1951.550415 156.0 1953.537964 168.0 1953.837036 236.0 1956.776611 144.0 1957.974121 144.0 1959.357056 196.0 1960.758179 176.0 1963.156128 212.0 1963.71167 152.0 1965.564331 148.0 1965.793701 144.0 1966.490967 156.0 1966.879272 152.0 1967.2854 160.0 1968.954224 164.0 1970.214966 168.0 1973.593506 216.0 1973.920654 144.0 1974.734253 180.0 1978.070068 188.0 1978.70752 148.0 1979.427002 156.0 1980.483398 112.0 1980.886841 188.0 1983.154419 172.0 1984.463623 164.0 1987.464355 176.0 1989.674438 212.0 1991.636963 176.0 1993.435059 216.0 1996.44519 156.0 1997.138916 192.0 1998.188599 172.0 1999.265259 160.0 1999.345337 168.0 2002.301025 204.0 2002.58606 196.0 2003.09375 172.0 END IONS BEGIN IONS PEPMASS=233.093 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=389-08-2 Nalidixic acid M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077017 SCANS=1258 44.962112 208.0 45.023525 188.0 45.047565 140.0 45.472034 168.0 45.682995 168.0 45.942997 168.0 46.172626 160.0 46.538509 188.0 46.664871 168.0 47.240402 164.0 47.404705 188.0 47.510281 188.0 48.426971 140.0 49.141514 144.0 49.163841 140.0 49.541363 240.0 50.072327 216.0 50.324745 152.0 50.603283 180.0 51.043148 176.0 51.263794 156.0 51.617817 152.0 51.720825 152.0 51.841133 156.0 52.332397 212.0 52.524071 184.0 52.586117 148.0 52.742111 160.0 54.213593 192.0 54.225315 168.0 54.629116 148.0 55.803406 176.0 55.842068 208.0 56.559372 152.0 56.961632 140.0 57.239872 144.0 57.984653 148.0 59.03054 156.0 59.292324 288.0 59.976288 196.0 60.199997 140.0 60.527828 148.0 60.856548 232.0 61.627548 216.0 62.211731 148.0 62.838104 164.0 64.0923 156.0 64.48008 184.0 64.617607 184.0 66.683365 212.0 67.681763 144.0 67.712875 168.0 67.742355 160.0 67.963692 176.0 68.103233 184.0 68.824554 180.0 69.572914 200.0 69.908669 160.0 70.120171 160.0 70.39711 160.0 70.746559 144.0 70.820236 172.0 71.13884 180.0 71.485077 216.0 71.919899 216.0 71.941841 200.0 72.43055 172.0 73.491394 220.0 74.001015 124.0 74.828293 140.0 74.864456 224.0 74.91613 156.0 75.105743 148.0 75.361244 156.0 76.657455 148.0 76.86322 168.0 76.915581 172.0 78.173752 148.0 78.579262 160.0 78.761093 168.0 79.373436 152.0 79.483414 184.0 80.071838 184.0 80.40345 144.0 80.70713 188.0 80.98452 192.0 81.33596 188.0 81.718742 144.0 81.756531 212.0 82.172775 160.0 83.039383 124.0 83.28067 176.0 83.63887 160.0 84.341125 172.0 85.106903 160.0 85.645744 148.0 85.673378 224.0 87.192535 212.0 87.276192 204.0 87.460365 228.0 87.765892 144.0 88.208359 140.0 88.50396 208.0 89.012115 156.0 89.044037 176.0 89.211273 172.0 91.076378 148.0 91.247406 168.0 91.334885 188.0 91.700462 176.0 91.854904 156.0 92.734474 140.0 92.968452 232.0 93.083633 164.0 93.110519 148.0 93.17775 168.0 93.435371 144.0 93.512344 164.0 93.570091 148.0 93.928535 156.0 94.053963 168.0 94.206512 164.0 94.635857 148.0 94.674591 160.0 94.963364 160.0 95.338066 156.0 96.019455 216.0 96.03701 140.0 96.204826 144.0 97.146118 228.0 97.244232 168.0 97.434708 152.0 98.102699 188.0 98.787102 236.0 98.864685 96.0 100.443825 152.0 100.931511 124.0 101.083153 180.0 101.229286 224.0 101.390213 228.0 101.957504 180.0 102.041931 152.0 102.062035 176.0 102.206856 168.0 102.317558 180.0 102.492783 220.0 102.571388 140.0 103.391411 168.0 103.812492 164.0 104.049721 1816.0 104.768097 180.0 104.925018 332.0 105.045341 236.0 105.18206 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240.0 128.033264 188.0 128.847549 156.0 129.168564 168.0 129.582855 168.0 130.109009 212.0 130.349777 140.0 130.472519 140.0 130.520264 208.0 131.059784 4492.0 131.219269 144.0 131.666504 156.0 132.063263 368.0 132.936768 152.0 132.964615 160.0 133.205704 160.0 133.476898 144.0 133.552795 196.0 133.891129 156.0 134.326752 192.0 134.982666 168.0 135.052048 156.0 135.667999 192.0 135.890656 232.0 136.057755 168.0 136.911102 248.0 137.300308 224.0 137.447617 136.0 138.678848 216.0 138.787567 220.0 138.909515 156.0 139.470718 148.0 140.096664 168.0 140.690796 124.0 140.978531 180.0 141.461792 244.0 141.999496 140.0 142.821289 208.0 143.060898 1116.0 143.454697 148.0 143.47139 144.0 144.010681 144.0 144.065292 204.0 144.869415 192.0 144.950867 156.0 145.073547 176.0 145.596176 240.0 146.026382 160.0 146.120193 144.0 146.281433 164.0 146.397003 144.0 146.98761 164.0 147.144501 168.0 147.320786 208.0 147.981033 168.0 148.061066 160.0 148.887939 176.0 149.070129 148.0 149.139359 144.0 149.203812 148.0 149.726974 160.0 150.102264 152.0 151.533005 196.0 152.314728 184.0 152.45929 124.0 152.526047 164.0 154.090912 180.0 154.115616 196.0 154.548325 292.0 154.777847 208.0 155.535995 164.0 155.609146 168.0 155.671219 160.0 155.889816 152.0 156.252853 184.0 156.305099 144.0 156.835556 152.0 157.15976 172.0 157.589218 168.0 158.254532 144.0 158.662903 232.0 158.977112 196.0 159.020996 272.0 159.055786 28732.0 159.240936 136.0 159.347153 120.0 159.382385 140.0 159.464462 120.0 159.538071 180.0 159.785538 184.0 160.05864 2664.0 160.153061 140.0 160.180771 168.0 160.473114 168.0 161.062469 384.0 161.123703 144.0 161.456314 132.0 161.647644 180.0 162.150055 156.0 162.745209 168.0 162.877274 212.0 163.012329 124.0 163.591827 184.0 164.001938 168.0 164.364075 180.0 164.389221 112.0 164.936142 180.0 165.475922 180.0 165.663956 188.0 165.778183 256.0 165.873489 128.0 166.941315 136.0 167.484131 160.0 169.304977 212.0 169.35936 144.0 169.481491 144.0 169.984177 156.0 171.090439 280.0 171.586411 140.0 171.935944 160.0 172.052795 172.0 172.100403 168.0 172.649155 140.0 173.563065 216.0 173.712555 176.0 174.11676 156.0 175.213654 160.0 175.616974 160.0 175.727768 192.0 176.107895 172.0 176.136963 168.0 176.546616 204.0 178.354813 148.0 178.98288 144.0 179.169098 164.0 179.209061 168.0 179.315659 248.0 179.390289 148.0 179.408951 188.0 179.92244 160.0 180.172211 192.0 180.297791 140.0 180.357178 168.0 180.559799 236.0 181.612381 196.0 181.668716 152.0 182.095505 216.0 182.272812 188.0 182.393753 140.0 183.778336 152.0 184.342331 216.0 184.931915 192.0 186.003647 172.0 186.200699 140.0 186.309433 140.0 186.458878 140.0 186.626801 160.0 186.752518 144.0 186.79332 200.0 187.050751 124080.0 187.192337 104.0 187.230576 220.0 187.376801 132.0 187.585739 172.0 187.854614 140.0 187.957733 140.0 188.053482 7676.0 188.117676 160.0 188.453751 140.0 188.53717 180.0 189.055115 972.0 189.094711 108.0 189.261139 100.0 189.479996 120.0 189.674164 176.0 190.121216 152.0 190.153351 96.0 190.49855 120.0 190.552322 172.0 191.830978 136.0 192.436218 172.0 193.495117 148.0 194.784653 148.0 195.159836 220.0 195.769226 192.0 196.516266 148.0 196.957352 160.0 197.136154 180.0 197.270325 200.0 197.412918 228.0 199.507401 200.0 200.007019 112.0 200.712433 176.0 201.890869 116.0 203.027084 192.0 203.333633 160.0 204.300934 156.0 204.725037 196.0 204.961472 180.0 205.060974 13792.0 205.198486 260.0 205.297852 308.0 205.92572 204.0 206.064041 816.0 206.551682 172.0 206.697586 168.0 206.794891 180.0 207.064117 228.0 207.353378 212.0 207.493652 120.0 208.538742 184.0 209.894302 124.0 210.001373 188.0 210.957153 156.0 211.660202 204.0 212.416626 148.0 213.101761 156.0 213.129471 100.0 213.263916 160.0 213.308411 112.0 213.629684 124.0 213.840393 268.0 213.873947 144.0 214.075668 264.0 214.226212 112.0 214.299393 116.0 214.45282 192.0 214.545761 132.0 214.567078 120.0 214.711105 132.0 214.746323 120.0 214.808212 148.0 214.859604 172.0 214.879074 168.0 214.914932 284.0 214.952347 280.0 215.005768 436.0 215.032043 152.0 215.04361 308.0 215.052048 184.0 215.08287 167000.0 215.147476 300.0 215.182907 160.0 215.276077 168.0 215.312454 172.0 215.434875 156.0 215.513306 132.0 215.532745 100.0 215.562378 2768.0 215.629623 136.0 215.677429 120.0 215.834686 128.0 215.89595 184.0 215.955704 184.0 215.979568 128.0 216.016769 128.0 216.084961 28788.0 216.140015 208.0 216.180984 108.0 216.35997 156.0 216.442657 112.0 216.478989 120.0 216.622482 196.0 216.730667 144.0 216.837921 136.0 217.057419 104.0 217.087479 2224.0 217.174774 192.0 217.22673 104.0 217.256287 220.0 217.278549 136.0 217.383118 124.0 217.486603 112.0 217.509384 124.0 217.539398 136.0 217.6633 172.0 217.719589 124.0 217.74614 136.0 217.924728 184.0 218.075546 152.0 218.504883 148.0 219.063492 104.0 224.622467 164.0 231.117935 164.0 231.172409 204.0 231.719269 132.0 232.520996 148.0 232.628754 112.0 232.727036 96.0 232.774445 164.0 232.812439 164.0 232.971405 180.0 233.093216 104548.0 233.166946 200.0 233.193756 268.0 233.404327 108.0 233.514481 160.0 233.591675 680.0 233.768707 128.0 233.838287 132.0 233.90976 176.0 234.039856 100.0 234.095901 10468.0 234.414978 112.0 234.481644 120.0 235.096222 1264.0 235.130997 892.0 235.289124 104.0 235.509262 160.0 235.580093 148.0 235.685181 140.0 235.785858 140.0 235.944016 112.0 236.103806 324.0 236.127396 112.0 236.531326 108.0 236.628403 116.0 236.968246 120.0 240.815369 180.0 243.148712 156.0 248.473297 148.0 307.054474 144.0 321.209778 144.0 336.760651 148.0 441.185181 132.0 571.44928 172.0 668.214172 160.0 994.598633 168.0 1063.304199 200.0 1066.772705 140.0 1109.538208 160.0 1303.321655 168.0 1347.469604 196.0 1383.677246 256.0 1394.581787 176.0 1399.744873 144.0 1425.18457 156.0 1471.035889 192.0 1478.212646 180.0 1533.424927 164.0 1543.213989 148.0 1592.729858 196.0 1642.761475 160.0 1651.930176 204.0 1656.285156 160.0 1685.671875 184.0 1692.674072 152.0 1712.787354 260.0 1727.058838 280.0 1749.886841 96.0 1751.254028 164.0 1752.278564 212.0 1753.845337 172.0 1758.240723 140.0 1795.651001 140.0 1798.477417 188.0 1824.534546 140.0 1844.225952 220.0 1854.03418 164.0 1868.640381 180.0 1872.738037 140.0 1885.265137 144.0 1913.917358 140.0 1917.393188 160.0 1927.393799 144.0 1933.313965 188.0 1934.23291 184.0 1951.920044 160.0 1960.414795 192.0 1969.669922 184.0 1972.126343 164.0 1982.215332 164.0 1982.800293 180.0 1984.635254 240.0 1987.926147 168.0 1990.088623 216.0 1993.271973 144.0 1993.716309 148.0 1996.943604 144.0 1998.073242 208.0 END IONS BEGIN IONS PEPMASS=261.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP002928_G2_H11_BA5_01_15699.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCC(C)(COC(=O)N)COC(=O)NC(C)C INCHI=InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077018 SCANS=1307 45.238777 172.0 46.768398 168.0 49.046658 156.0 49.750294 152.0 51.6278 208.0 57.834679 192.0 59.237133 148.0 60.712208 180.0 63.466 152.0 63.851887 168.0 65.515022 172.0 65.873154 144.0 66.963173 140.0 67.498459 208.0 68.478203 156.0 69.065804 172.0 69.74398 144.0 70.026833 180.0 71.906357 152.0 76.055656 164.0 76.941727 176.0 79.196175 176.0 79.485146 164.0 87.027161 148.0 88.0495 240.0 93.969002 196.0 94.953613 160.0 97.101051 3212.0 98.103516 416.0 104.070671 1420.0 105.055489 180.0 105.082008 176.0 108.585304 140.0 111.168098 172.0 112.397011 192.0 115.111679 4312.0 115.939896 164.0 116.115829 324.0 116.966553 152.0 118.125336 148.0 120.901688 228.0 125.349419 156.0 125.400673 156.0 127.098045 148.0 130.386063 188.0 131.132568 200.0 131.406219 156.0 132.270065 168.0 132.37767 172.0 132.723679 176.0 133.119324 328.0 140.33699 168.0 141.272232 232.0 141.532578 140.0 141.582306 160.0 146.49086 148.0 147.180634 164.0 148.320114 164.0 148.666946 220.0 148.999588 180.0 151.774719 152.0 152.064194 228.0 156.292572 184.0 157.844086 180.0 158.117569 17448.0 159.120636 920.0 160.120453 328.0 161.00293 140.0 164.103821 188.0 166.48613 200.0 169.172836 188.0 171.975006 180.0 172.09993 164.0 173.162018 196.0 173.321823 164.0 175.46785 140.0 175.901855 336.0 175.967194 96.0 176.05394 180.0 176.085922 224.0 176.128235 26636.0 176.509506 140.0 176.943436 192.0 177.022873 140.0 177.130249 1612.0 177.354767 176.0 177.850052 156.0 178.134399 320.0 178.209763 124.0 178.278107 116.0 178.32431 100.0 178.979324 184.0 178.990494 144.0 182.15181 176.0 199.439835 144.0 199.927322 180.0 200.164902 12596.0 201.090347 140.0 201.167419 1484.0 202.165649 176.0 203.005646 140.0 218.18573 216.0 219.007401 140.0 230.041885 148.0 259.136047 160.0 261.110199 204.0 261.179504 756.0 263.137054 148.0 264.076813 108.0 281.878479 156.0 320.927856 160.0 544.052002 152.0 1574.606934 168.0 1617.319946 164.0 1624.957031 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140.0 435.924683 152.0 437.176422 196.0 441.089355 208.0 441.158661 104.0 441.510559 108.0 441.628754 192.0 441.672333 144.0 441.791901 192.0 441.835083 108.0 442.102997 252.0 442.279694 120.0 442.779724 152.0 443.012817 216.0 443.145264 56884.0 443.282532 116.0 443.331726 156.0 443.486542 164.0 443.519104 108.0 443.564026 240.0 443.596741 168.0 443.67392 100.0 443.826019 128.0 443.893555 128.0 443.933777 148.0 444.1315 53624.0 444.287415 128.0 444.39151 96.0 444.579468 132.0 444.6203 116.0 444.701111 100.0 444.820709 312.0 444.951355 316.0 445.133881 16436.0 445.329559 228.0 445.468994 240.0 445.507446 184.0 445.581787 196.0 445.933838 116.0 446.133728 3208.0 446.386902 140.0 446.564575 140.0 446.874481 124.0 447.138184 716.0 447.485748 200.0 447.691254 128.0 447.930664 140.0 448.108978 148.0 448.194641 168.0 448.348297 120.0 450.583405 96.0 450.898499 124.0 455.12735 176.0 456.521118 148.0 458.999451 144.0 459.183075 152.0 459.284332 352.0 459.788666 156.0 460.377808 180.0 460.791626 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IONS PEPMASS=237.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Procaine (Novocaine) aka 2-(diethylamino)ethyl 4-aminobenzoate M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)CCOC(=O)c1ccc(N)cc1 INCHI= INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077021 SCANS=992 45.134243 148.0 45.249313 156.0 45.335041 228.0 45.375252 228.0 45.925262 224.0 46.094021 196.0 46.63884 184.0 46.911087 184.0 46.97245 144.0 47.169086 232.0 47.636372 152.0 47.688587 168.0 47.973526 224.0 48.613926 188.0 48.790329 200.0 48.833435 184.0 49.008842 148.0 49.402557 156.0 49.921524 160.0 50.362659 248.0 50.458752 152.0 50.608727 212.0 51.215935 248.0 51.396187 164.0 51.454708 228.0 51.723465 204.0 51.938404 144.0 52.034554 240.0 52.057526 140.0 52.38546 180.0 52.486347 252.0 53.054562 188.0 53.103863 156.0 53.821953 148.0 53.960125 140.0 54.046421 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145.617172 188.0 146.273575 140.0 147.69928 124.0 148.392273 168.0 149.777466 148.0 150.540848 168.0 155.380127 228.0 155.951279 148.0 156.088013 160.0 157.690994 224.0 158.093643 212.0 159.10878 164.0 161.232208 176.0 161.707687 288.0 161.844391 252.0 162.303009 140.0 163.036636 268.0 163.056961 188.0 163.089035 320.0 163.163727 156.0 163.214569 180.0 163.316986 184.0 163.802475 204.0 163.922226 168.0 163.950089 196.0 163.991653 180.0 164.012222 448.0 164.041397 168.0 164.071121 74368.0 164.817871 160.0 164.90657 136.0 165.073181 5948.0 166.075592 752.0 166.508316 136.0 166.595947 152.0 167.233643 196.0 173.680328 148.0 177.910416 260.0 183.917526 208.0 186.953033 160.0 190.227448 148.0 192.918854 168.0 194.967194 160.0 195.9505 188.0 197.977341 204.0 200.742584 156.0 201.925873 164.0 203.169388 188.0 204.496399 168.0 208.420013 144.0 209.418259 184.0 209.545013 184.0 209.859161 168.0 210.439102 164.0 211.245407 152.0 213.91806 200.0 213.953629 128.0 217.833496 136.0 222.113907 144.0 224.705032 144.0 227.30217 148.0 228.137131 204.0 228.979645 164.0 230.454758 156.0 234.948181 140.0 235.167892 156.0 236.173218 256.0 236.264893 144.0 236.650528 180.0 236.94516 144.0 237.065155 484.0 237.099823 128.0 237.161041 113452.0 237.243515 188.0 237.425217 196.0 237.454178 100.0 237.478348 144.0 237.664505 680.0 238.162994 12936.0 238.285263 172.0 238.42543 108.0 239.166153 1668.0 239.207855 152.0 239.435699 152.0 239.860565 188.0 239.929688 140.0 239.987503 124.0 240.017441 108.0 240.194763 220.0 240.693893 148.0 242.131866 160.0 426.032318 204.0 1135.700684 156.0 1137.666748 200.0 1216.893066 164.0 1219.074219 208.0 1245.174683 216.0 1249.856567 152.0 1262.582397 216.0 1273.838013 220.0 1280.944336 164.0 1309.560303 176.0 1313.53186 140.0 1324.722046 256.0 1332.862305 252.0 1343.733032 144.0 1356.677734 184.0 1384.26355 180.0 1404.545776 196.0 1411.244629 156.0 1425.058228 152.0 1438.674805 276.0 1438.969238 216.0 1440.321045 180.0 1442.368774 140.0 1443.84314 164.0 1444.349854 200.0 1450.422607 212.0 1451.173218 168.0 1451.901123 160.0 1456.477783 176.0 1464.464355 144.0 1470.937866 224.0 1479.262451 164.0 1483.284058 168.0 1490.774902 200.0 1500.326782 232.0 1501.498901 140.0 1505.24939 172.0 1510.968994 144.0 1517.079346 164.0 1525.401123 148.0 1528.34082 168.0 1536.381348 164.0 1537.668823 196.0 1542.660034 172.0 1543.96582 164.0 1549.546875 176.0 1549.77417 228.0 1558.734985 184.0 1559.693726 156.0 1567.201538 148.0 1574.687866 168.0 1579.920654 160.0 1580.427002 172.0 1582.112793 164.0 1582.381958 152.0 1593.978271 176.0 1604.36499 208.0 1605.792236 168.0 1616.769531 192.0 1621.045898 168.0 1622.288208 144.0 1623.234253 140.0 1623.32251 172.0 1629.254028 188.0 1631.72937 160.0 1631.954468 164.0 1635.123901 192.0 1639.343872 220.0 1639.537231 184.0 1640.077271 204.0 1656.520996 176.0 1660.452148 148.0 1665.492432 156.0 1665.622437 140.0 1666.8573 180.0 1671.118042 176.0 1675.31897 204.0 1676.834595 208.0 1679.639404 200.0 1683.86731 152.0 1684.300293 156.0 1684.765869 204.0 1688.525879 144.0 1690.301147 192.0 1692.273682 168.0 1693.39563 212.0 1696.845459 232.0 1700.815918 176.0 1707.512207 196.0 1711.091797 180.0 1718.014404 220.0 1721.167236 192.0 1723.744507 232.0 1727.547729 148.0 1727.663574 152.0 1731.611938 144.0 1732.854492 152.0 1733.368164 152.0 1737.281616 160.0 1737.546997 144.0 1738.625732 168.0 1739.646606 168.0 1741.614624 160.0 1745.612183 148.0 1746.717163 144.0 1759.994507 168.0 1762.62561 164.0 1767.391846 148.0 1770.927612 200.0 1775.341309 160.0 1776.708496 152.0 1778.932373 172.0 1782.149048 184.0 1783.863525 196.0 1784.863892 188.0 1786.268433 144.0 1795.255249 200.0 1799.955566 144.0 1801.078735 196.0 1806.361816 164.0 1811.051147 212.0 1811.610229 196.0 1818.716187 140.0 1819.599121 164.0 1826.082764 232.0 1828.575562 144.0 1830.601807 148.0 1831.725952 148.0 1831.862305 220.0 1835.723267 164.0 1836.047363 256.0 1836.32019 168.0 1836.814941 180.0 1853.1521 236.0 1860.527954 204.0 1863.946289 160.0 1864.831421 168.0 1868.959351 168.0 1882.18689 184.0 1885.715088 148.0 1887.011719 256.0 1887.452637 180.0 1890.333252 144.0 1891.172729 232.0 1896.53418 172.0 1896.880859 248.0 1903.066528 144.0 1907.219116 160.0 1909.227417 180.0 1911.671997 152.0 1914.666748 220.0 1915.023804 152.0 1915.833862 184.0 1916.042969 196.0 1916.208496 216.0 1917.472046 160.0 1919.869507 188.0 1925.961426 148.0 1927.263184 164.0 1929.867798 284.0 1931.608154 148.0 1941.917603 224.0 1943.707275 148.0 1945.74353 192.0 1947.842407 156.0 1949.300781 144.0 1950.689453 172.0 1955.307251 184.0 1965.079712 196.0 1965.141479 148.0 1966.041504 152.0 1970.968994 140.0 1974.018555 180.0 1975.911499 176.0 1977.017456 216.0 1978.531128 152.0 1978.911743 164.0 1981.68396 188.0 1981.763794 148.0 1992.53479 200.0 1999.025513 232.0 1999.630737 192.0 2001.651611 148.0 2003.42395 184.0 END IONS BEGIN IONS PEPMASS=236.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Pronestyl M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)CCNC(=O)C1=CC=C(C=C1)N INCHI=InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077022 SCANS=183 45.424923 256.0 46.169773 192.0 57.511059 140.0 60.396084 176.0 61.000835 176.0 61.876034 152.0 63.5975 220.0 63.694359 156.0 65.83744 156.0 67.34465 248.0 67.788017 160.0 68.961449 164.0 72.41507 160.0 75.136559 224.0 83.120636 152.0 86.687477 152.0 91.235703 204.0 92.04892 268.0 93.302368 148.0 94.986328 164.0 100.11377 524.0 100.726952 196.0 101.0168 280.0 109.139473 144.0 113.267738 188.0 113.961456 148.0 119.973053 196.0 120.044807 3952.0 120.158516 124.0 121.047012 592.0 122.046425 308.0 126.783752 144.0 127.978798 180.0 128.350586 156.0 133.145554 236.0 157.136795 172.0 158.011246 144.0 158.376724 176.0 158.973419 176.0 159.068802 196.0 159.588837 148.0 162.216995 232.0 163.003769 148.0 163.044434 208.0 163.08728 19156.0 163.350174 164.0 163.632812 104.0 164.090164 1712.0 164.128082 104.0 165.092438 412.0 168.924789 260.0 175.911926 144.0 178.944809 152.0 190.96405 156.0 193.428055 140.0 194.972961 176.0 195.912598 120.0 201.917618 164.0 203.928757 220.0 213.922974 264.0 219.948166 144.0 230.346252 144.0 230.639359 212.0 231.936417 200.0 234.954315 160.0 236.087753 180.0 236.176361 12636.0 236.269379 172.0 237.178665 1884.0 237.958969 136.0 238.055161 140.0 238.17836 316.0 238.837006 112.0 1581.972046 148.0 1598.830933 184.0 1669.135132 200.0 1803.632568 144.0 1826.484497 164.0 1847.683228 140.0 1919.287354 176.0 1963.89978 152.0 END IONS BEGIN IONS PEPMASS=293.095 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=64-77-7 M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077023 SCANS=1388 46.452805 152.0 47.052963 160.0 47.215572 148.0 67.530899 188.0 74.03466 244.0 74.122025 216.0 75.551094 160.0 78.573616 144.0 82.208504 152.0 85.816757 164.0 94.904762 164.0 100.293831 164.0 107.063789 160.0 107.337868 208.0 108.083557 236.0 110.0457 164.0 118.95916 264.0 118.974358 164.0 122.426971 148.0 130.744888 156.0 131.371475 140.0 134.757858 140.0 137.148148 164.0 141.832886 208.0 142.122223 156.0 145.163574 188.0 159.299637 152.0 160.132812 200.0 160.764999 228.0 163.952789 160.0 167.661163 196.0 168.355133 192.0 174.62587 160.0 182.046356 144.0 184.436111 144.0 190.779587 164.0 191.018829 152.0 192.021439 180.0 193.635483 140.0 194.024277 10612.0 194.314636 148.0 195.026703 1064.0 196.01918 440.0 196.462387 144.0 196.6633 160.0 197.487549 148.0 197.585464 176.0 200.249374 152.0 202.996353 144.0 208.394135 176.0 209.521942 196.0 212.033905 516.0 213.109543 172.0 215.072357 200.0 217.833649 140.0 218.421539 148.0 220.004044 6060.0 220.225449 140.0 221.006699 848.0 221.99617 336.0 225.194565 148.0 229.609512 144.0 230.122498 172.0 230.197998 172.0 232.562454 148.0 236.564774 148.0 238.014862 688.0 240.018112 140.0 241.567047 160.0 244.628265 180.0 247.61644 144.0 250.05661 148.0 251.578384 300.0 253.38736 160.0 258.561829 144.0 259.065765 348.0 260.061798 156.0 260.591644 144.0 262.871368 156.0 263.859741 156.0 264.09256 236.0 266.829468 172.0 271.371002 188.0 272.112488 204.0 272.868134 160.0 273.177277 144.0 274.43866 164.0 274.84436 164.0 279.243713 148.0 285.390198 140.0 288.150604 144.0 288.701569 168.0 289.496826 152.0 291.052307 148.0 291.106201 164.0 291.164581 196.0 291.189392 216.0 291.240082 220.0 291.425079 96.0 291.596832 292.0 291.898041 120.0 292.104553 248.0 292.48114 208.0 292.522186 144.0 292.659027 120.0 292.763641 204.0 292.978424 144.0 293.046875 136.0 293.09433 78968.0 293.303925 116.0 293.370789 212.0 293.456604 96.0 293.572418 112.0 293.603577 104.0 293.654633 252.0 293.785309 184.0 294.014893 156.0 294.095856 10312.0 294.226532 180.0 294.326935 136.0 295.090912 4240.0 295.192108 256.0 295.707581 128.0 295.866089 108.0 296.08905 592.0 296.239166 104.0 296.271301 216.0 296.473785 160.0 304.630554 160.0 307.01474 148.0 311.107544 428.0 333.091217 148.0 334.116364 268.0 365.055298 232.0 383.069122 180.0 384.055328 148.0 384.160645 152.0 399.024078 144.0 429.176636 256.0 848.829956 144.0 1748.340576 164.0 END IONS BEGIN IONS PEPMASS=271.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=64-77-7 M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077024 SCANS=1389 50.523804 144.0 53.323097 232.0 53.805256 148.0 53.859287 172.0 55.491364 196.0 56.12775 160.0 58.814861 240.0 59.232307 196.0 64.823875 148.0 66.509277 180.0 67.838745 200.0 68.827553 232.0 72.648903 152.0 76.131752 160.0 78.101509 148.0 79.05777 188.0 86.598442 140.0 86.659576 160.0 90.931671 156.0 91.054359 1464.0 91.420097 168.0 92.059341 372.0 93.065941 152.0 95.746185 160.0 99.989098 144.0 100.77478 244.0 101.595627 176.0 104.19799 144.0 106.0755 152.0 108.307144 172.0 109.064499 324.0 113.12149 160.0 114.237701 228.0 115.293137 208.0 118.243874 228.0 120.062309 160.0 123.563736 160.0 137.498001 180.0 142.426086 160.0 148.159592 144.0 149.093781 156.0 153.633499 208.0 154.031555 568.0 154.958649 312.0 154.99086 164.0 155.016464 16288.0 155.247696 176.0 155.43718 140.0 155.516602 160.0 156.01973 1860.0 157.012329 740.0 158.569458 192.0 158.960678 368.0 161.930466 228.0 166.079971 192.0 171.718643 172.0 172.043167 20244.0 172.11351 104.0 173.045456 1648.0 174.038635 844.0 181.10144 356.0 182.105438 188.0 185.144974 168.0 188.518341 164.0 194.903259 144.0 195.133942 172.0 196.1194 164.0 208.141357 148.0 221.00589 140.0 239.097031 176.0 264.348145 172.0 269.707977 144.0 270.273743 208.0 271.111786 10080.0 271.187866 464.0 272.112946 1084.0 272.187012 248.0 273.107819 680.0 273.998657 104.0 1166.335815 168.0 1270.543945 168.0 1304.595215 172.0 1333.676147 176.0 1354.054443 140.0 1409.517822 148.0 1449.096313 168.0 1531.657227 180.0 1535.842896 152.0 1582.255127 208.0 1608.06604 160.0 1615.64917 156.0 1617.849976 168.0 1632.026611 160.0 1663.559692 184.0 1689.711792 152.0 1762.190918 168.0 1794.968384 144.0 1810.026245 164.0 1831.393677 148.0 1843.363159 148.0 1869.251709 152.0 1931.459229 160.0 1952.91394 176.0 1966.147217 148.0 1969.519897 140.0 1970.491699 164.0 1981.790161 156.0 END IONS BEGIN IONS PEPMASS=467.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077025 SCANS=2292 45.923862 164.0 47.433228 192.0 53.385555 164.0 55.873005 160.0 60.552277 200.0 61.274605 172.0 65.501816 188.0 68.969559 176.0 80.044693 164.0 82.87748 164.0 83.805962 244.0 84.25296 188.0 86.006683 164.0 87.757957 160.0 91.060875 200.0 93.029366 168.0 95.089638 160.0 97.935799 140.0 100.604919 228.0 102.90168 148.0 103.053154 152.0 105.069252 168.0 107.08197 160.0 109.099846 196.0 109.488831 196.0 112.341599 140.0 113.091743 152.0 117.080093 176.0 118.077164 176.0 119.08374 448.0 121.065125 512.0 121.103165 376.0 122.065948 208.0 129.043488 160.0 129.071899 212.0 129.416809 204.0 131.001541 152.0 131.08284 192.0 133.044235 160.0 133.104095 372.0 134.106964 148.0 135.081924 480.0 140.315079 156.0 141.070251 268.0 141.515305 160.0 142.076996 140.0 143.085358 152.0 144.201035 188.0 145.027832 136.0 145.062851 224.0 145.101837 500.0 146.065887 228.0 147.080124 1916.0 148.082657 476.0 150.116074 168.0 155.082397 148.0 156.096664 208.0 157.056625 176.0 157.102142 168.0 158.074722 172.0 158.10347 144.0 159.034012 172.0 159.078827 1336.0 159.113403 128.0 160.085251 228.0 161.062759 184.0 161.098785 500.0 162.069641 160.0 162.09938 196.0 163.079666 180.0 163.111832 232.0 166.07724 224.0 167.062744 256.0 167.08638 128.0 169.060577 468.0 170.074341 204.0 170.10524 168.0 171.078064 828.0 171.117859 432.0 172.083572 180.0 172.122971 180.0 173.054871 188.0 173.095901 612.0 174.068558 148.0 174.097443 164.0 176.080536 156.0 177.074966 152.0 177.093506 188.0 178.09877 140.0 179.087814 104.0 181.101288 276.0 182.074463 124.0 183.04921 164.0 183.072403 208.0 184.115356 148.0 184.993164 204.0 185.071518 800.0 185.098846 892.0 186.047714 172.0 186.076431 180.0 186.101883 260.0 187.073608 904.0 187.107803 360.0 189.08815 356.0 191.083786 280.0 191.123184 204.0 192.42688 164.0 193.076248 164.0 193.099289 304.0 195.057312 372.0 195.082535 320.0 195.117828 188.0 197.094421 236.0 197.129501 168.0 198.104691 184.0 199.076187 284.0 199.112213 340.0 199.798798 164.0 201.085052 288.0 201.128525 156.0 203.075562 376.0 203.107834 568.0 204.100739 208.0 205.099686 140.0 207.094528 172.0 207.966034 228.0 208.088028 628.0 209.088898 372.0 210.097122 312.0 211.112396 624.0 212.082016 168.0 212.120834 288.0 213.069656 168.0 213.126419 1004.0 213.155823 168.0 214.100266 164.0 214.134399 136.0 215.082001 280.0 215.125732 144.0 217.076202 148.0 217.097992 160.0 218.106384 152.0 221.092621 800.0 222.102097 164.0 222.140366 156.0 222.647919 152.0 223.110962 636.0 224.117599 196.0 225.135025 196.0 226.133163 160.0 226.432556 152.0 228.148911 184.0 229.07579 220.0 229.099884 148.0 231.062225 180.0 231.111206 152.0 232.120972 160.0 233.097961 252.0 234.103302 188.0 234.129364 212.0 235.048615 272.0 235.107895 292.0 235.152481 172.0 236.115952 172.0 236.150803 132.0 237.09137 148.0 237.128998 344.0 238.110916 148.0 238.524704 144.0 239.146332 196.0 240.141922 200.0 241.100677 156.0 241.120834 456.0 241.160965 160.0 242.124008 140.0 244.058685 144.0 244.117767 152.0 244.565765 220.0 245.088959 144.0 245.131424 248.0 246.094299 136.0 247.108688 124.0 248.11969 604.0 248.384109 216.0 249.088913 188.0 249.124969 872.0 250.133743 276.0 250.1642 148.0 251.077744 164.0 251.147186 312.0 251.180527 168.0 252.156433 192.0 253.117874 164.0 253.159683 1192.0 254.15979 388.0 255.129425 152.0 257.072357 276.0 257.142548 156.0 259.104431 316.0 259.176422 140.0 260.116425 448.0 260.158325 204.0 261.063293 124.0 261.12793 136.0 261.159973 580.0 261.797638 140.0 262.137207 536.0 262.169952 140.0 263.143066 3008.0 263.924133 228.0 264.040558 204.0 264.146606 804.0 265.036346 132.0 265.153137 256.0 267.178375 416.0 268.095398 288.0 271.121063 120.0 272.118317 144.0 273.128448 120.0 274.140564 140.0 275.09491 160.0 275.136932 356.0 275.438324 152.0 276.151733 256.0 277.121979 352.0 277.15802 1176.0 277.241516 160.0 277.374084 156.0 278.127045 316.0 278.166016 1924.0 279.174957 2776.0 279.502899 160.0 280.174957 628.0 281.159271 288.0 281.185211 552.0 281.666595 224.0 281.703369 164.0 283.151672 316.0 286.134918 252.0 287.121185 212.0 287.147766 204.0 288.153168 380.0 289.085236 108.0 289.149933 252.0 289.55072 148.0 290.16449 284.0 291.134064 152.0 291.176605 904.0 292.176025 576.0 293.151794 140.0 295.076904 160.0 295.1409 240.0 295.170227 260.0 296.176941 480.0 297.18338 192.0 299.081299 244.0 299.166321 172.0 301.09726 208.0 301.156464 920.0 301.942047 100.0 302.161652 440.0 303.152191 164.0 303.174896 164.0 305.15152 304.0 306.160217 656.0 307.166199 356.0 309.138428 148.0 309.187469 396.0 310.11554 148.0 310.196167 248.0 311.150818 156.0 313.096436 172.0 313.133331 364.0 314.146271 204.0 315.126678 172.0 316.151733 180.0 319.13385 96.0 319.169861 1268.0 320.171692 332.0 321.175934 148.0 323.115662 152.0 326.782379 144.0 327.151093 1160.0 327.196442 216.0 327.949158 144.0 328.08252 140.0 328.155151 308.0 329.142853 644.0 330.146057 152.0 331.153961 196.0 337.138275 1376.0 337.179749 576.0 338.144684 176.0 339.133362 492.0 345.162292 628.0 346.164673 252.0 347.160309 516.0 348.161346 164.0 354.125183 184.0 354.263763 188.0 355.144806 4060.0 355.369751 144.0 356.148346 1740.0 357.049744 172.0 357.142975 1940.0 358.147705 384.0 358.524628 144.0 359.146271 168.0 371.168518 196.0 373.157501 3196.0 374.160522 580.0 375.152954 2164.0 375.252991 128.0 376.154602 1084.0 377.146332 152.0 382.200562 140.0 391.170837 120.0 393.165009 156.0 395.183899 148.0 397.167633 120.0 398.169373 236.0 411.16922 212.0 414.971619 148.0 416.1716 96.0 425.177795 236.0 429.134979 164.0 429.187592 296.0 447.191223 644.0 448.193634 308.0 448.243073 212.0 449.188904 344.0 450.186462 144.0 465.06366 140.0 467.198822 600.0 468.201447 132.0 469.204742 280.0 470.189697 220.0 505.161621 160.0 1096.134644 188.0 1143.702026 168.0 1806.173706 180.0 1952.322754 140.0 1953.079102 172.0 END IONS BEGIN IONS PEPMASS=803.42 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=DIGOXIN [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)C(CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077026 SCANS=1161 113.059998 264.0 114.067474 188.0 131.069855 672.0 133.069489 172.0 144.055283 148.0 147.064041 192.0 161.136017 180.0 215.010849 144.0 226.998962 140.0 233.994019 144.0 236.558426 196.0 243.118378 108.0 275.702667 184.0 278.077271 188.0 278.133698 156.0 283.113525 2320.0 284.029816 152.0 284.120422 220.0 285.122314 188.0 285.832886 140.0 301.125977 176.0 302.078888 168.0 315.05249 176.0 315.08429 188.0 317.087097 140.0 318.06958 140.0 337.220398 200.0 345.165527 136.0 346.677704 148.0 347.155914 180.0 354.164581 148.0 355.227203 148.0 360.112976 152.0 369.119934 168.0 387.16153 248.0 388.169403 140.0 391.247864 152.0 410.197998 176.0 410.701202 180.0 411.14502 180.0 411.193451 160.0 413.174377 404.0 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196.0 348.649963 116.0 349.998871 180.0 363.084259 156.0 561.083923 168.0 577.787231 140.0 1227.475952 164.0 1231.369995 148.0 1305.572754 172.0 1323.179077 184.0 1478.580811 140.0 1491.758179 184.0 1494.57312 176.0 1529.601196 200.0 1585.264771 176.0 1617.769531 164.0 1688.010132 184.0 1761.806274 152.0 1846.046997 204.0 1922.651855 216.0 1926.345215 184.0 1943.566284 232.0 1984.297974 152.0 1996.587402 176.0 END IONS BEGIN IONS PEPMASS=249.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=58-14-0 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077032 SCANS=1092 45.124886 196.0 48.170864 204.0 50.141144 200.0 52.728874 200.0 54.455429 144.0 54.898418 164.0 56.144161 200.0 57.313435 164.0 58.894264 148.0 59.163399 144.0 59.367188 152.0 59.76812 168.0 60.091686 144.0 60.326435 192.0 62.667553 152.0 63.848461 164.0 65.374695 188.0 66.912437 244.0 67.140564 160.0 70.824959 148.0 73.189384 208.0 73.397263 140.0 74.324364 188.0 75.706879 164.0 76.719872 152.0 80.86779 144.0 81.29792 176.0 82.167007 144.0 83.44931 148.0 84.10331 200.0 84.913857 148.0 86.021545 160.0 86.285721 172.0 87.249779 236.0 88.335136 184.0 88.655304 164.0 89.118797 172.0 89.158257 176.0 90.213791 160.0 94.322044 180.0 97.249702 208.0 99.442551 152.0 99.917473 172.0 101.436424 132.0 103.05529 260.0 103.526604 144.0 103.816391 148.0 104.570122 224.0 106.286751 176.0 106.596825 204.0 106.814751 208.0 111.001015 168.0 111.197052 192.0 114.435638 172.0 115.530487 140.0 115.727386 160.0 116.044487 152.0 117.054062 164.0 117.129761 176.0 118.170311 164.0 118.204933 156.0 118.970024 180.0 123.004639 168.0 125.013588 176.0 125.701263 164.0 127.019035 160.0 127.053696 248.0 127.983162 144.0 128.062347 816.0 129.067459 308.0 130.022202 196.0 130.065842 192.0 130.449219 212.0 131.348679 176.0 134.039688 264.0 135.190277 144.0 137.082901 156.0 138.643967 220.0 140.045547 180.0 141.451538 268.0 141.475204 152.0 141.906387 164.0 142.048691 144.0 142.735062 148.0 143.052567 176.0 144.636505 148.0 145.064453 248.0 149.012711 384.0 150.017792 148.0 151.730011 196.0 152.024445 588.0 152.933701 148.0 154.027802 116.0 154.06575 764.0 155.072021 1036.0 155.742569 180.0 155.946304 204.0 156.065353 204.0 157.076324 116.0 158.068619 192.0 160.215347 260.0 160.999786 216.0 162.161041 180.0 163.030197 2468.0 164.003769 164.0 164.030991 548.0 164.879196 152.0 165.02713 540.0 166.020996 264.0 166.051773 148.0 168.905655 188.0 169.07901 152.0 169.112656 140.0 170.084656 156.0 171.093277 292.0 172.003052 200.0 172.100067 304.0 174.765305 152.0 174.865311 204.0 174.936371 236.0 175.017639 148.0 175.547638 148.0 176.622559 216.0 176.643723 188.0 176.985123 276.0 177.021652 12412.0 177.915726 172.0 178.024399 1396.0 179.01889 4216.0 179.989807 180.0 180.056503 304.0 182.071457 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1708.063354 140.0 1766.111816 140.0 1768.956787 252.0 1803.469971 180.0 1878.548218 244.0 1904.412598 156.0 1911.410889 228.0 1914.753784 216.0 END IONS BEGIN IONS PEPMASS=268.076 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Sulfisoxazole [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077033 SCANS=1146 45.8228 192.0 46.488075 168.0 46.825233 152.0 47.312717 144.0 47.687202 168.0 47.966625 184.0 48.609753 188.0 48.886292 208.0 48.97261 176.0 49.459919 144.0 49.882145 164.0 50.249714 192.0 50.571274 240.0 50.814236 144.0 50.858227 184.0 51.13681 236.0 51.430428 172.0 51.73777 208.0 52.130779 156.0 52.171024 264.0 52.227108 232.0 52.672512 176.0 52.788136 176.0 53.783516 176.0 53.851978 180.0 53.873886 176.0 54.033241 172.0 54.085922 180.0 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1873.26355 156.0 1879.945679 196.0 1888.351685 148.0 1891.518555 196.0 1896.126343 192.0 1900.080444 152.0 1908.279175 148.0 1912.289429 172.0 1913.647461 188.0 1919.276123 168.0 1922.320435 168.0 1925.078979 168.0 1939.953003 152.0 1940.84729 144.0 1944.540527 152.0 1944.843384 204.0 1947.060303 168.0 1947.543335 152.0 1955.315674 212.0 1961.586914 152.0 1973.49646 144.0 1973.885498 176.0 1976.609985 164.0 1977.82251 236.0 1983.030518 160.0 1985.539551 156.0 1989.0177 212.0 1998.144287 148.0 END IONS BEGIN IONS PEPMASS=254.116 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Triamterene [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077034 SCANS=1036 44.949898 176.0 45.274746 196.0 45.672024 212.0 45.723152 180.0 47.834381 172.0 47.883953 148.0 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256.924866 240.0 256.96347 164.0 257.018066 100.0 257.069489 348.0 257.131165 292.0 257.236816 96.0 257.267273 120.0 257.308136 140.0 257.476593 188.0 257.629059 120.0 258.034882 104.0 259.125153 116.0 268.066315 176.0 278.02771 156.0 285.810608 140.0 289.859253 144.0 325.926941 156.0 414.214172 188.0 440.665588 156.0 481.272766 180.0 518.417542 148.0 565.467529 144.0 1405.813843 256.0 1406.537842 144.0 1483.728394 204.0 1608.480835 168.0 1636.80603 152.0 1687.135498 180.0 1741.323608 148.0 1794.706787 212.0 1819.666626 188.0 1852.9375 164.0 1900.141235 168.0 1904.872559 184.0 1915.650513 168.0 1943.961304 232.0 1959.172363 152.0 1974.354248 164.0 1978.034912 148.0 END IONS BEGIN IONS PEPMASS=319.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=69-09-0 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077035 SCANS=1267 45.505379 160.0 45.896923 208.0 46.325363 144.0 49.165005 144.0 50.197514 172.0 51.473248 140.0 52.474792 152.0 53.487442 148.0 58.468861 144.0 59.416248 176.0 65.694984 140.0 69.823494 188.0 71.30143 160.0 75.663559 188.0 77.390739 304.0 79.490135 156.0 86.095917 396.0 86.352257 236.0 87.281357 144.0 94.732246 148.0 95.087082 140.0 96.100937 148.0 96.62455 184.0 98.460503 188.0 102.766518 176.0 102.964348 208.0 103.678497 156.0 104.163422 164.0 106.065224 156.0 106.607361 136.0 110.200226 148.0 110.461555 172.0 111.293571 204.0 112.244659 160.0 112.369102 144.0 117.072182 112.0 118.805054 176.0 126.597626 160.0 127.695068 160.0 127.832298 148.0 129.425949 184.0 130.03804 248.0 130.246918 164.0 131.695587 164.0 131.828094 148.0 135.857529 140.0 136.310287 156.0 138.05397 176.0 138.85022 188.0 139.169357 148.0 139.223373 144.0 139.286789 156.0 140.107788 184.0 140.46846 152.0 141.22905 140.0 145.972794 168.0 146.189285 172.0 148.707581 236.0 148.855667 148.0 150.064987 192.0 151.039383 248.0 151.159256 256.0 154.374435 156.0 154.563614 120.0 155.447067 176.0 156.974442 172.0 160.611053 156.0 161.093185 152.0 161.925354 208.0 162.01149 144.0 164.917267 216.0 166.380157 188.0 167.076614 152.0 169.806961 176.0 169.980774 164.0 170.081985 192.0 177.897079 156.0 178.069366 176.0 178.332703 204.0 178.53476 160.0 179.076492 196.0 179.893631 144.0 180.676636 172.0 181.196014 180.0 185.055557 200.0 186.955673 156.0 188.051025 128.0 188.500946 140.0 190.617371 152.0 191.525558 184.0 194.939316 188.0 196.420486 172.0 197.966415 140.0 198.036957 108.0 198.71167 156.0 199.041977 100.0 199.090607 156.0 200.773529 164.0 201.030472 148.0 202.480515 208.0 202.585312 164.0 203.203354 140.0 203.717728 152.0 203.879166 180.0 204.439392 200.0 204.590256 156.0 204.792435 208.0 204.951965 200.0 206.019012 144.0 206.096085 356.0 207.106003 140.0 208.960464 180.0 209.029205 156.0 209.07695 152.0 210.03389 136.0 211.046356 1204.0 211.714218 256.0 212.046661 356.0 212.63324 140.0 213.031433 336.0 213.947083 140.0 214.044052 2932.0 214.535553 168.0 215.045486 788.0 215.881577 188.0 216.038498 1648.0 216.874069 168.0 217.048935 160.0 217.642685 168.0 217.695541 180.0 220.249023 188.0 223.983521 160.0 224.053635 144.0 224.105667 216.0 224.746719 184.0 225.469376 148.0 225.570999 176.0 226.588486 188.0 227.029114 168.0 227.077087 332.0 227.371109 148.0 228.025833 212.0 229.160309 184.0 230.968613 152.0 233.005859 1512.0 233.118164 140.0 234.009857 400.0 235.005447 640.0 236.75148 164.0 237.607086 148.0 238.066849 264.0 238.137726 156.0 239.074783 4660.0 240.074753 1404.0 241.065536 336.0 242.067062 232.0 242.701965 208.0 243.036957 176.0 243.06337 288.0 243.220062 180.0 245.000076 156.0 245.264465 184.0 245.432007 168.0 246.013458 8164.0 246.805878 204.0 247.016693 1340.0 247.212524 192.0 248.011429 2416.0 248.7612 172.0 249.01152 416.0 249.282211 176.0 250.811768 188.0 250.881119 160.0 253.184555 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96.0 317.885223 204.0 317.947754 196.0 318.060852 140.0 318.152344 140.0 318.256744 164.0 318.378693 148.0 318.408783 176.0 318.648651 180.0 318.684814 152.0 318.909637 252.0 318.93988 120.0 318.990631 304.0 319.022034 296.0 319.10498 143424.0 319.233978 144.0 319.309875 344.0 319.381897 116.0 319.448273 200.0 319.527863 300.0 319.652344 100.0 319.689697 1548.0 319.765808 164.0 319.849335 144.0 319.926147 168.0 319.97113 204.0 320.106323 23612.0 320.248047 184.0 320.579773 156.0 320.635956 140.0 320.756989 124.0 320.802887 124.0 320.842255 100.0 320.97821 140.0 321.101074 48484.0 321.21405 148.0 321.293579 120.0 321.498718 196.0 321.692322 148.0 321.891144 152.0 322.01297 252.0 322.103912 5100.0 322.197601 104.0 322.270874 160.0 322.362 144.0 322.429962 192.0 322.496277 156.0 322.778259 136.0 322.923431 160.0 322.971466 128.0 323.046967 148.0 323.100647 276.0 323.428345 104.0 323.495239 176.0 323.523315 148.0 323.638458 156.0 323.700684 116.0 323.897095 112.0 323.998688 96.0 324.219604 120.0 324.281921 116.0 324.438599 108.0 326.135315 188.0 330.608643 156.0 337.764221 140.0 339.52594 108.0 350.900513 164.0 413.655273 140.0 422.318329 216.0 425.030365 160.0 604.428955 144.0 880.815369 140.0 1742.868408 140.0 END IONS BEGIN IONS PEPMASS=366.069 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=26807-65-8 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077036 SCANS=1290 45.079433 228.0 45.1436 148.0 45.967083 248.0 46.932896 236.0 47.357914 176.0 48.347843 148.0 48.630577 184.0 48.69722 148.0 49.170601 172.0 50.365479 212.0 50.700802 188.0 51.384769 200.0 52.224236 152.0 53.793575 208.0 54.628876 148.0 54.851234 176.0 55.751133 212.0 58.222588 192.0 58.52977 192.0 61.935467 144.0 62.584068 172.0 64.422272 192.0 64.606117 164.0 64.714951 148.0 67.151978 140.0 70.071541 156.0 70.395126 184.0 71.301453 168.0 72.196663 244.0 75.126114 168.0 75.28318 216.0 75.41449 208.0 76.911751 196.0 78.656563 268.0 82.094856 208.0 82.844948 232.0 83.213112 140.0 83.667625 172.0 83.745926 176.0 85.899742 232.0 86.801155 116.0 87.763641 160.0 87.991264 192.0 88.932869 144.0 90.050369 232.0 90.886131 184.0 91.05452 1412.0 92.059021 152.0 96.585457 196.0 97.442139 168.0 100.527176 212.0 100.557114 184.0 103.053261 168.0 103.126007 160.0 103.508369 152.0 103.644081 176.0 105.070732 616.0 105.641373 176.0 106.066063 192.0 106.249817 164.0 108.508156 172.0 110.279671 192.0 110.515984 148.0 110.813293 176.0 111.488968 180.0 111.505775 192.0 113.963448 144.0 115.052902 424.0 116.050911 152.0 116.065926 244.0 117.057007 7796.0 117.781174 192.0 118.063293 1108.0 118.631599 172.0 118.924431 144.0 119.241539 208.0 119.395897 144.0 119.97509 192.0 120.195374 156.0 122.200249 184.0 122.66713 168.0 123.982239 156.0 125.603088 176.0 126.434242 180.0 126.490196 244.0 127.025757 172.0 127.542213 204.0 128.404556 180.0 128.614395 204.0 130.065842 504.0 131.011292 140.0 131.073181 708.0 131.633957 156.0 131.723022 180.0 131.743591 168.0 131.853897 132.0 131.937836 148.0 131.981079 224.0 132.08136 63604.0 132.144577 176.0 132.20372 176.0 132.251907 136.0 132.327713 204.0 132.360138 176.0 132.45842 116.0 132.525482 164.0 133.050598 168.0 133.084625 6212.0 133.220322 116.0 133.802948 104.0 133.933914 148.0 134.090118 320.0 134.14859 156.0 134.790222 160.0 136.985809 168.0 138.431549 112.0 140.928864 164.0 145.062881 192.0 145.098846 176.0 147.094269 360.0 148.101349 176.0 149.105927 156.0 150.089401 140.0 154.001373 132.0 154.023529 164.0 187.064606 220.0 200.942825 148.0 202.935226 308.0 217.967819 500.0 218.970123 364.0 219.963089 120.0 234.995972 880.0 235.993973 332.0 236.995956 404.0 244.053833 144.0 252.994644 164.0 268.069611 172.0 305.86499 144.0 317.030701 152.0 320.23172 164.0 348.061707 152.0 350.052429 140.0 352.049896 180.0 358.668213 152.0 364.05481 140.0 365.049622 364.0 365.152771 132.0 366.067902 3288.0 367.06839 436.0 367.264221 172.0 368.06427 1400.0 368.116516 148.0 369.071442 412.0 1097.737549 180.0 1125.30127 200.0 1159.677246 280.0 1194.721802 184.0 1221.034546 200.0 1252.228882 148.0 1252.573975 164.0 1255.195679 164.0 1258.533325 156.0 1270.274414 192.0 1286.620728 152.0 1300.457764 196.0 1301.907959 208.0 1308.27124 184.0 1310.251709 164.0 1334.330444 156.0 1340.597534 152.0 1366.173096 140.0 1367.262085 252.0 1372.167847 140.0 1405.731934 160.0 1431.519409 144.0 1435.475586 220.0 1436.938965 188.0 1475.704956 160.0 1488.59314 188.0 1492.127563 148.0 1498.184326 260.0 1508.780273 192.0 1516.699341 252.0 1520.453369 152.0 1538.012085 232.0 1570.898926 176.0 1577.026367 160.0 1578.030396 188.0 1582.944092 232.0 1610.820801 156.0 1630.45105 264.0 1634.09375 152.0 1662.975342 160.0 1686.473511 188.0 1697.657104 176.0 1700.512085 180.0 1705.38269 148.0 1707.026855 200.0 1744.323364 160.0 1754.029297 212.0 1764.439209 168.0 1768.72229 212.0 1800.343872 184.0 1800.884399 192.0 1802.988037 160.0 1803.799438 160.0 1819.276367 176.0 1833.617432 212.0 1838.060425 152.0 1842.765137 196.0 1851.8927 192.0 1857.061035 156.0 1862.451294 200.0 1863.997681 220.0 1877.42688 216.0 1878.67749 180.0 1884.436035 156.0 1886.527466 152.0 1893.085815 156.0 1897.010742 168.0 1897.765015 164.0 1917.088379 156.0 1927.070801 168.0 1934.285645 168.0 1973.991943 160.0 1975.442383 220.0 1993.769653 180.0 1997.539551 172.0 END IONS BEGIN IONS PEPMASS=299.202 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_A2_B11_BA6_01_15701.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=19-Norethindrone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077037 SCANS=1465 48.734688 156.0 50.436085 144.0 57.476227 176.0 57.516975 160.0 58.149662 196.0 58.268108 164.0 61.173382 184.0 62.32291 148.0 64.721298 196.0 66.057121 176.0 67.006836 168.0 67.764931 148.0 68.134079 152.0 68.986099 156.0 70.064346 172.0 70.159805 180.0 73.87883 184.0 74.168228 160.0 74.308853 176.0 75.086372 176.0 78.499466 176.0 82.739838 152.0 84.229218 164.0 85.455681 140.0 88.807083 160.0 91.054581 512.0 91.732376 184.0 93.068871 308.0 93.575371 184.0 95.085587 372.0 95.533936 152.0 95.861038 160.0 96.044304 192.0 96.755615 148.0 97.062843 212.0 97.08284 144.0 98.520691 112.0 100.79467 140.0 101.551407 144.0 102.296883 168.0 103.054977 192.0 103.712891 168.0 105.040703 144.0 105.070747 324.0 105.729263 176.0 106.06926 152.0 106.759117 156.0 107.049515 512.0 107.085846 424.0 107.525497 192.0 107.727852 160.0 108.568192 148.0 109.064217 2720.0 109.100662 388.0 110.008026 168.0 110.030991 184.0 110.068474 644.0 111.084427 180.0 114.559052 160.0 115.058624 304.0 116.066856 132.0 117.070869 756.0 118.598976 228.0 119.084473 824.0 120.129814 156.0 121.0215 160.0 121.065514 224.0 121.099548 716.0 121.181389 176.0 121.982422 184.0 122.106926 204.0 123.078888 592.0 123.300491 172.0 124.6101 160.0 125.267914 168.0 127.057762 176.0 127.205162 204.0 128.06218 332.0 129.06929 608.0 129.129425 140.0 129.736267 212.0 129.788422 172.0 130.074966 444.0 131.085434 920.0 131.114029 144.0 131.463196 96.0 133.06662 604.0 133.100555 596.0 135.080475 1368.0 135.116776 320.0 135.699738 176.0 135.722931 184.0 136.040787 268.0 136.082565 168.0 137.097015 140.0 138.275024 160.0 139.058945 208.0 141.068756 616.0 141.899139 140.0 142.079071 416.0 142.51387 204.0 143.085983 660.0 143.206131 156.0 143.988419 144.0 144.057678 200.0 144.092575 252.0 145.065002 168.0 145.101547 1692.0 145.388947 204.0 146.10582 696.0 146.1483 216.0 146.863785 144.0 147.081085 472.0 147.117966 496.0 148.077103 140.0 148.120712 160.0 148.510956 144.0 149.095184 1064.0 149.144684 144.0 150.140488 152.0 150.467453 188.0 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120.0 320.630432 100.0 320.654663 132.0 321.17514 144.0 321.252075 124.0 321.744629 148.0 321.795654 112.0 323.638428 108.0 323.950256 160.0 327.953217 156.0 332.177856 104.0 349.18042 168.0 394.200439 160.0 539.159912 156.0 543.896912 164.0 606.657837 188.0 613.338928 240.0 1301.963257 96.0 1420.644165 224.0 1451.203979 208.0 1529.174072 160.0 1582.303345 160.0 1630.692871 148.0 1672.469482 168.0 1685.019653 164.0 1691.201904 164.0 1693.044067 156.0 1719.822144 204.0 1720.366943 184.0 1731.935425 176.0 1736.626831 180.0 1771.126221 140.0 1823.813232 140.0 1849.795654 192.0 1857.550659 200.0 1864.814819 148.0 1871.068604 200.0 1904.439209 248.0 1909.306396 164.0 1911.507202 148.0 1913.68335 192.0 1926.110596 168.0 1936.685669 148.0 1944.409912 188.0 1950.725342 176.0 1959.622681 148.0 1976.513794 164.0 1986.312378 276.0 1996.206299 156.0 1999.489014 160.0 2001.598755 196.0 END IONS BEGIN IONS PEPMASS=259.072 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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215.060165 176.0 228.055908 180.0 231.077316 1428.0 231.110809 160.0 232.083374 128.0 248.083267 224.0 257.138062 156.0 257.241699 284.0 258.154175 216.0 259.019623 144.0 259.07077 1092.0 259.113953 296.0 260.093811 164.0 260.161224 188.0 261.123291 176.0 360.052795 144.0 1231.523682 144.0 1533.971191 176.0 1755.296021 196.0 1890.453735 196.0 END IONS BEGIN IONS PEPMASS=254.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077040 SCANS=1124 45.688068 148.0 45.705559 144.0 45.784985 160.0 45.926502 200.0 46.663197 140.0 46.895981 140.0 46.9137 148.0 47.632137 172.0 48.421104 160.0 48.731838 228.0 48.78326 144.0 49.065868 204.0 49.385654 144.0 49.510216 160.0 49.845493 212.0 50.597279 140.0 50.960365 200.0 51.363251 156.0 51.789207 144.0 52.13929 180.0 52.355087 156.0 52.538143 252.0 53.606762 192.0 54.354004 152.0 54.84816 180.0 55.050289 200.0 55.600254 144.0 55.614365 232.0 56.533939 144.0 56.761639 184.0 57.338917 180.0 57.863079 196.0 58.005486 168.0 58.554001 148.0 60.277725 176.0 63.182098 156.0 63.613152 176.0 64.008301 156.0 64.67318 180.0 66.081505 184.0 66.372849 156.0 67.809082 168.0 69.726921 140.0 70.006416 148.0 70.331528 172.0 70.667427 140.0 70.945442 188.0 71.213921 192.0 71.60244 188.0 72.205681 176.0 72.770935 180.0 72.922119 180.0 73.126221 156.0 74.753777 164.0 74.814018 140.0 74.894951 156.0 76.221909 160.0 76.648224 140.0 76.78595 148.0 78.212181 164.0 78.453514 148.0 79.468689 156.0 79.839943 152.0 80.717316 204.0 80.917717 212.0 81.31926 180.0 81.538376 224.0 82.197426 116.0 82.464767 216.0 83.689278 176.0 83.927971 196.0 83.9991 176.0 84.501488 168.0 84.996201 188.0 85.047592 208.0 86.093346 172.0 86.135826 144.0 87.608749 164.0 87.724289 260.0 88.020943 184.0 89.158043 196.0 90.10585 220.0 90.76152 212.0 91.776093 156.0 91.987862 156.0 92.049324 1964.0 93.058105 2548.0 93.633003 176.0 93.685013 156.0 94.06543 296.0 95.074135 140.0 95.098541 148.0 95.456001 188.0 97.65815 172.0 98.444504 164.0 98.487953 192.0 98.752815 176.0 99.037834 172.0 99.056206 2744.0 99.099922 116.0 100.05864 236.0 100.111404 196.0 100.457115 156.0 100.518959 244.0 100.536919 192.0 100.666679 156.0 100.682655 160.0 101.124954 176.0 101.19857 248.0 101.693718 264.0 101.92868 172.0 102.161911 200.0 103.075249 144.0 103.236969 168.0 104.049492 156.0 106.108055 216.0 106.99559 204.0 107.061348 896.0 107.338181 220.0 107.661606 168.0 108.044373 15136.0 108.69458 152.0 109.046471 700.0 110.056473 144.0 110.080948 180.0 111.020554 212.0 111.064598 228.0 111.146423 144.0 111.259758 148.0 111.385757 176.0 113.025993 164.0 114.923454 196.0 115.066452 156.0 116.134277 168.0 117.075638 176.0 117.278152 220.0 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147.143509 148.0 147.588074 184.0 147.984879 184.0 148.086197 2776.0 148.12471 160.0 149.014816 288.0 149.083405 404.0 149.509933 196.0 150.093933 160.0 151.029907 144.0 152.006805 172.0 152.837357 176.0 152.866882 164.0 154.928558 152.0 155.026138 188.0 155.881317 156.0 155.913834 232.0 155.945465 128.0 156.011887 73412.0 156.076981 140.0 156.143402 112.0 156.178589 104.0 156.322006 148.0 156.361679 128.0 157.014099 2864.0 157.141235 140.0 158.007904 2452.0 158.069901 144.0 158.383682 148.0 158.424164 224.0 159.003555 164.0 159.078171 320.0 160.041183 168.0 160.086182 5784.0 160.41153 196.0 160.566971 104.0 161.003799 676.0 161.090042 976.0 161.999573 140.0 162.056763 152.0 162.099838 164.0 163.031158 152.0 163.086685 292.0 163.692566 196.0 164.084961 148.0 164.419113 148.0 165.167725 256.0 167.251266 144.0 167.727798 176.0 171.01738 160.0 171.069427 180.0 172.007874 164.0 172.033966 156.0 172.086182 336.0 173.058777 412.0 174.023529 172.0 174.080399 208.0 174.649139 228.0 175.011871 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238.035233 164.0 238.98262 232.0 239.592224 160.0 244.03038 148.0 244.976486 152.0 245.05513 1664.0 245.557236 332.0 246.04808 168.0 246.408432 192.0 252.633301 140.0 252.750366 180.0 252.975067 148.0 253.098541 132.0 253.155869 168.0 253.310745 148.0 253.348755 148.0 253.426254 164.0 253.564224 328.0 253.749191 212.0 253.798798 180.0 253.82814 120.0 253.86676 112.0 253.905502 240.0 253.953796 312.0 254.004608 164.0 254.024292 200.0 254.060486 108844.0 254.150879 232.0 254.237259 236.0 254.290512 216.0 254.330994 180.0 254.36734 116.0 254.48732 104.0 254.582275 776.0 254.775223 96.0 255.062073 10900.0 255.117508 180.0 255.365387 132.0 256.056732 4988.0 256.139587 124.0 256.25412 196.0 256.371368 132.0 256.541931 104.0 256.764648 116.0 256.996521 120.0 257.061096 256.0 257.132507 360.0 257.167572 152.0 257.242371 140.0 257.910492 96.0 258.068604 192.0 260.205627 140.0 272.026428 140.0 288.008057 148.0 292.021149 152.0 294.998413 148.0 356.029083 120.0 357.029175 176.0 357.612732 156.0 374.032349 168.0 375.050964 164.0 387.545441 140.0 392.054291 148.0 394.096619 220.0 736.269958 152.0 1020.442688 188.0 1200.794434 192.0 1238.760742 160.0 1275.192139 140.0 1316.596191 168.0 1319.826416 184.0 1332.357788 188.0 1354.175781 188.0 1379.465942 168.0 1414.098877 160.0 1433.632935 152.0 1438.437378 208.0 1455.145386 188.0 1467.577637 148.0 1488.60498 168.0 1494.154419 196.0 1522.095581 188.0 1525.809448 164.0 1540.030884 144.0 1546.692749 176.0 1554.47522 176.0 1557.804077 192.0 1561.262451 180.0 1565.630249 224.0 1578.651367 172.0 1583.867065 176.0 1584.778076 164.0 1587.282837 144.0 1588.916748 168.0 1600.879272 224.0 1644.186646 188.0 1645.026123 160.0 1648.846558 192.0 1649.83728 148.0 1657.627075 200.0 1664.627563 188.0 1674.068726 148.0 1701.01709 156.0 1705.074585 212.0 1723.211548 164.0 1723.707275 152.0 1727.667725 172.0 1744.186279 148.0 1744.743286 148.0 1760.37439 168.0 1762.512817 160.0 1763.482178 220.0 1764.510376 176.0 1768.115601 240.0 1770.18335 144.0 1773.283081 184.0 1779.154785 180.0 1783.0271 192.0 1783.380127 176.0 1790.624268 212.0 1793.842896 144.0 1796.448608 144.0 1806.357544 176.0 1808.109009 156.0 1823.298218 208.0 1838.730347 204.0 1852.916382 220.0 1853.147705 148.0 1854.613159 220.0 1861.201782 148.0 1861.983154 188.0 1862.060425 188.0 1863.452026 216.0 1863.546631 168.0 1868.240723 184.0 1879.734375 152.0 1881.331177 220.0 1888.693481 164.0 1899.165527 144.0 1917.371582 180.0 1928.770386 148.0 1930.475342 220.0 1941.658691 204.0 1950.825439 172.0 1957.327271 188.0 1964.078125 188.0 1964.766235 148.0 1966.072144 164.0 1968.755859 192.0 1971.158691 176.0 1972.749512 160.0 1974.066895 144.0 1977.809326 200.0 1984.267212 164.0 1994.805054 184.0 1995.009521 212.0 2000.364746 164.0 END IONS BEGIN IONS PEPMASS=202.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=THIABENDAZOLE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=c1nc(cs1)c2nc3ccccc3[nH]2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077041 SCANS=1003 45.469223 160.0 46.405277 176.0 46.988758 156.0 47.889408 160.0 48.755512 144.0 49.077076 140.0 49.212418 140.0 50.067814 144.0 50.215801 156.0 50.629257 172.0 51.227882 176.0 51.284882 172.0 51.734848 156.0 51.929726 188.0 52.01582 204.0 52.404118 204.0 52.971889 164.0 54.037571 164.0 54.138729 184.0 54.211819 180.0 54.417175 148.0 55.800114 148.0 55.843239 184.0 56.191818 212.0 57.348019 216.0 57.545547 136.0 58.281761 168.0 58.515991 168.0 61.09866 172.0 62.377892 156.0 63.128387 168.0 63.562428 152.0 64.958466 140.0 65.186455 164.0 65.50824 184.0 65.876045 160.0 65.930984 192.0 66.913979 180.0 67.578255 144.0 67.646996 140.0 69.853966 188.0 70.106438 168.0 70.503624 156.0 70.692596 164.0 72.614891 260.0 74.209343 200.0 75.203674 196.0 75.822853 192.0 75.843651 176.0 75.885254 160.0 76.027496 184.0 76.819168 200.0 77.877998 192.0 78.780075 164.0 79.649849 168.0 80.402992 180.0 80.619087 164.0 80.819359 172.0 81.521294 140.0 81.648125 176.0 81.752472 172.0 83.200294 156.0 83.714859 160.0 83.842384 148.0 84.287651 196.0 84.616882 140.0 85.064201 208.0 86.041733 140.0 87.281273 196.0 87.4729 196.0 88.913994 340.0 88.987198 140.0 89.120552 200.0 89.229568 160.0 91.353386 236.0 91.477081 176.0 92.028328 192.0 92.048882 356.0 92.419884 204.0 92.588341 192.0 92.70903 156.0 93.290604 144.0 93.340591 192.0 93.498337 160.0 93.877853 164.0 93.89521 192.0 94.87944 144.0 95.034599 148.0 95.07341 200.0 95.230667 144.0 95.913628 152.0 96.100845 204.0 96.747749 192.0 96.845665 168.0 97.0662 160.0 98.203835 200.0 98.24131 144.0 98.748962 264.0 99.228172 192.0 99.597282 212.0 99.674767 184.0 100.848587 140.0 101.052567 168.0 101.792198 176.0 101.83638 192.0 104.047569 300.0 104.145042 176.0 104.997833 188.0 105.056984 168.0 105.289673 164.0 106.506279 232.0 106.946297 176.0 107.442924 164.0 107.490379 172.0 107.787727 164.0 110.135361 216.0 111.079399 160.0 112.069603 176.0 113.627846 156.0 114.065315 140.0 114.958069 240.0 116.265274 196.0 117.136063 192.0 117.317078 156.0 117.666573 156.0 117.934441 148.0 119.380524 172.0 119.682991 168.0 120.175583 180.0 120.925133 172.0 121.268997 176.0 121.319412 140.0 121.521187 140.0 121.595795 152.0 121.971382 204.0 122.059235 428.0 122.142632 168.0 122.208893 140.0 122.682404 204.0 123.064087 156.0 123.225319 184.0 124.035278 172.0 124.901276 224.0 126.823067 124.0 127.506088 144.0 127.838928 160.0 128.151917 144.0 128.226288 168.0 128.266861 140.0 128.661636 192.0 128.952179 180.0 129.047974 224.0 129.543594 164.0 129.81105 180.0 130.008408 208.0 130.860809 168.0 131.060516 8396.0 131.106827 236.0 132.062332 1660.0 133.06752 168.0 134.005402 480.0 134.035492 144.0 135.014282 160.0 136.784607 152.0 137.986023 212.0 138.514923 172.0 138.681274 148.0 139.030731 212.0 139.162186 244.0 139.39473 172.0 139.966324 140.0 140.326691 204.0 140.404648 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203.345581 168.0 203.471909 184.0 204.04007 4404.0 204.170578 236.0 204.257675 116.0 204.416855 160.0 204.498215 168.0 204.703629 108.0 204.727646 112.0 204.759995 104.0 205.039642 272.0 211.01088 148.0 212.653961 172.0 214.500366 140.0 221.103271 172.0 806.658691 176.0 1111.654419 144.0 1226.658936 184.0 1297.801758 232.0 1362.892334 140.0 1369.726807 224.0 1381.47876 168.0 1488.752441 212.0 1488.906006 164.0 1559.463745 244.0 1605.758179 148.0 1610.962524 144.0 1718.54834 220.0 1719.192017 172.0 1773.863281 184.0 1780.323853 168.0 1782.356689 196.0 1791.990723 216.0 1796.880737 164.0 1806.900879 192.0 1839.637085 192.0 1840.379761 148.0 1857.058716 152.0 1864.665649 148.0 1867.769531 160.0 1889.275024 148.0 1895.266357 152.0 1928.938477 152.0 1961.910889 244.0 1962.096069 148.0 1999.912842 192.0 END IONS BEGIN IONS PEPMASS=286.112 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive 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1994.414551 220.0 1995.845825 204.0 1998.879028 148.0 1999.306274 280.0 END IONS BEGIN IONS PEPMASS=218.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=CAPTOPRIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077045 SCANS=1070 45.669296 144.0 67.378807 148.0 96.087212 180.0 102.954178 160.0 105.306038 240.0 113.095978 148.0 116.070854 1008.0 117.075775 484.0 122.05056 164.0 122.065948 228.0 127.353348 172.0 133.074081 144.0 134.951874 152.0 149.122787 180.0 151.550934 148.0 152.12973 180.0 172.078522 1172.0 173.134979 152.0 174.375916 152.0 176.929337 172.0 181.92804 164.0 182.965744 164.0 184.100906 192.0 185.101471 144.0 185.499725 192.0 200.076248 136.0 212.601166 200.0 216.13884 164.0 217.103973 172.0 217.149445 172.0 217.20195 160.0 218.084381 1488.0 219.08284 296.0 220.083481 156.0 256.928772 160.0 1673.70459 168.0 1788.209229 168.0 1961.805664 168.0 1970.639893 152.0 END IONS BEGIN IONS PEPMASS=453.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Fluocinolone Acetonide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077046 SCANS=1300 46.033092 152.0 46.401134 236.0 46.972313 216.0 47.189453 224.0 49.548008 180.0 49.963573 164.0 51.306179 176.0 51.738312 200.0 52.74028 176.0 52.931248 164.0 53.408726 164.0 53.614017 144.0 53.87812 156.0 55.294189 184.0 56.375389 148.0 58.369827 212.0 58.968956 168.0 59.124958 192.0 59.434505 156.0 60.199558 140.0 60.776947 144.0 61.050343 172.0 61.162365 208.0 61.549 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1762.999268 144.0 1764.528931 172.0 1767.088257 164.0 1767.431274 176.0 1772.027954 236.0 1772.706665 208.0 1790.491333 184.0 1795.598633 168.0 1798.914673 164.0 1806.452515 164.0 1812.41272 152.0 1813.183838 168.0 1829.78186 172.0 1838.851807 140.0 1839.295654 168.0 1841.831665 228.0 1846.76355 172.0 1852.070312 160.0 1852.233032 156.0 1870.505859 148.0 1874.683105 152.0 1875.544922 148.0 1890.858521 144.0 1895.500366 168.0 1895.933594 260.0 1901.657715 208.0 1903.36792 184.0 1908.259644 228.0 1912.008789 212.0 1914.028442 220.0 1919.919312 176.0 1920.198364 208.0 1928.291748 264.0 1931.369385 176.0 1936.743774 152.0 1943.985474 224.0 1964.671265 192.0 1973.034546 152.0 1974.14856 152.0 1993.936035 152.0 END IONS BEGIN IONS PEPMASS=371.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077048 SCANS=1355 52.428631 188.0 55.175957 156.0 56.287361 256.0 59.265953 148.0 61.16404 152.0 63.198006 176.0 67.275925 152.0 72.93412 156.0 74.528618 140.0 78.769501 140.0 83.625679 188.0 86.818909 160.0 92.699478 180.0 96.503227 168.0 98.09803 3568.0 98.12104 316.0 98.450562 192.0 99.098793 288.0 99.11721 152.0 100.101517 172.0 100.116417 144.0 100.138321 172.0 107.257362 160.0 107.967606 180.0 107.982086 144.0 113.466698 148.0 116.138725 168.0 120.339317 160.0 126.128296 10356.0 127.1297 556.0 143.780701 144.0 149.032883 152.0 149.378113 216.0 153.123123 156.0 158.030914 156.0 160.414261 164.0 164.396957 156.0 171.160782 188.0 179.073303 128.0 179.824112 164.0 180.080429 168.0 181.06601 836.0 182.063095 388.0 183.000748 144.0 183.076157 204.0 187.516586 156.0 193.646378 216.0 199.04274 164.0 201.018829 156.0 206.10173 148.0 210.040634 304.0 211.044601 620.0 211.23941 152.0 212.056931 176.0 216.841675 176.0 218.527252 148.0 219.487457 172.0 225.063004 284.0 226.068359 1440.0 227.068985 348.0 228.064987 104.0 228.924301 112.0 229.066757 168.0 232.498505 152.0 234.694794 224.0 236.049973 192.0 237.137344 188.0 238.069595 148.0 243.016052 508.0 244.018387 152.0 245.03418 464.0 246.043686 152.0 246.618134 180.0 250.07457 168.0 251.152145 188.0 253.57724 140.0 254.081421 168.0 256.090424 144.0 257.397949 160.0 258.041779 3744.0 258.724823 188.0 259.044678 596.0 260.036835 172.0 264.079376 324.0 266.559448 172.0 267.841309 160.0 269.054382 188.0 277.805176 152.0 279.862396 148.0 280.092194 208.0 293.130249 268.0 293.356659 204.0 294.134064 176.0 299.262756 236.0 303.731201 168.0 304.623291 144.0 306.847076 188.0 309.138458 152.0 312.155273 152.0 319.078461 168.0 321.340027 148.0 322.8367 144.0 324.164978 304.0 324.218536 204.0 325.779358 212.0 326.149384 144.0 326.182159 228.0 326.365173 248.0 327.048706 144.0 327.177094 128.0 329.078278 148.0 329.522522 212.0 329.916473 140.0 331.824371 152.0 333.054565 168.0 337.380035 144.0 339.313049 140.0 341.130249 268.0 343.16983 168.0 348.024231 164.0 349.849701 152.0 356.127533 168.0 361.958496 164.0 362.094818 164.0 366.821564 196.0 368.223236 512.0 368.902435 108.0 369.2258 716.0 369.917816 148.0 370.237793 224.0 370.33075 188.0 370.471252 120.0 370.661133 96.0 370.727722 212.0 370.953033 328.0 371.012543 344.0 371.103241 124.0 371.162994 100492.0 371.250031 96.0 371.307343 220.0 371.453827 112.0 371.715942 112.0 371.79248 360.0 371.86203 220.0 372.038849 200.0 372.164764 18168.0 372.300201 136.0 372.353333 188.0 372.991394 120.0 373.110016 180.0 373.15979 8120.0 373.3573 136.0 373.418945 200.0 373.738251 176.0 374.16095 1024.0 374.334961 160.0 374.441437 132.0 374.509369 172.0 374.621674 128.0 375.16214 120.0 375.286621 168.0 375.439331 100.0 375.502563 148.0 376.460602 116.0 394.661865 152.0 439.817474 140.0 1050.551514 160.0 1298.569458 180.0 1361.438232 176.0 1386.262207 180.0 1438.092163 144.0 1474.556885 208.0 1597.665771 152.0 1647.749878 204.0 1649.802612 180.0 1690.364746 144.0 1790.348755 196.0 1827.390869 200.0 1855.970093 228.0 1865.457031 152.0 1929.620972 160.0 1937.357544 148.0 1964.874756 224.0 1968.299316 184.0 1970.745972 164.0 1979.44104 240.0 1997.582153 200.0 END IONS BEGIN IONS PEPMASS=291.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_C2_D11_BA7_01_15702.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Carbinoxamine Maleate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077049 SCANS=1080 45.095436 156.0 45.251953 208.0 45.293468 160.0 45.314903 148.0 45.360466 180.0 45.380577 224.0 45.665272 176.0 45.756775 148.0 45.944107 208.0 46.058853 140.0 46.1763 148.0 46.194031 172.0 46.559998 232.0 47.062485 156.0 47.076015 176.0 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1919.618774 152.0 1928.995728 176.0 1937.19519 140.0 1939.122925 256.0 1948.687866 156.0 1952.775513 156.0 1958.294067 156.0 1966.458374 160.0 1985.692871 180.0 1988.469849 152.0 1990.129883 248.0 1992.847778 144.0 1994.429565 216.0 END IONS BEGIN IONS PEPMASS=427.111 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Sulfinpyrazone [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077051 SCANS=1461 47.514027 152.0 56.784077 196.0 73.906029 184.0 89.272629 148.0 100.732491 144.0 109.567734 156.0 114.077835 140.0 132.998016 184.0 135.041748 156.0 138.615372 144.0 149.01796 176.0 152.117096 152.0 154.809509 168.0 164.970657 184.0 167.070969 200.0 169.542007 220.0 172.242706 144.0 172.470032 152.0 175.29924 140.0 177.67627 160.0 180.039932 140.0 182.026947 188.0 182.053802 160.0 182.55365 140.0 185.041458 168.0 186.343307 204.0 188.848526 176.0 189.012665 156.0 198.051376 400.0 199.059113 176.0 201.038101 180.0 204.03772 152.0 205.073349 128.0 206.081329 288.0 213.556519 144.0 214.937393 176.0 216.029724 164.0 216.641922 156.0 233.032379 152.0 233.070023 124.0 234.084808 164.0 236.126434 172.0 239.068542 212.0 244.867218 192.0 249.036407 184.0 251.571228 288.0 254.020554 192.0 256.58374 192.0 258.365784 144.0 262.212616 164.0 273.108459 236.0 274.06958 1076.0 275.069458 336.0 276.00943 220.0 280.134827 196.0 286.052032 160.0 287.081177 424.0 289.926117 204.0 291.06955 280.0 292.083191 252.0 292.109833 196.0 296.705872 152.0 298.085663 148.0 299.992401 148.0 300.084595 124.0 300.319977 172.0 300.717133 172.0 300.91687 108.0 300.951508 196.0 301.09552 18232.0 301.778778 100.0 302.099609 3360.0 302.439972 100.0 302.888184 176.0 303.100006 456.0 303.640411 112.0 304.144989 136.0 309.883545 152.0 311.075928 184.0 314.924591 140.0 317.082886 144.0 319.105988 616.0 320.112335 272.0 324.371887 148.0 327.580841 200.0 332.411194 148.0 338.447571 192.0 343.006805 140.0 343.117401 208.0 345.114807 156.0 349.320435 212.0 356.104675 164.0 356.596863 196.0 359.851562 144.0 361.093323 264.0 361.594879 204.0 364.119202 148.0 368.817047 172.0 370.097595 416.0 370.631042 224.0 371.098663 180.0 372.080841 160.0 380.113037 244.0 383.09903 196.0 393.365601 184.0 399.077576 452.0 399.112732 172.0 400.116852 156.0 400.933411 168.0 401.120728 208.0 404.123932 152.0 404.640259 164.0 405.982574 208.0 406.343567 192.0 408.106781 168.0 410.103516 152.0 420.625427 184.0 422.595245 144.0 424.100037 444.0 424.557343 164.0 424.597473 288.0 425.112366 148.0 425.193695 220.0 425.603973 200.0 426.10553 196.0 426.135101 276.0 426.284058 160.0 426.610291 256.0 426.686401 104.0 426.765381 232.0 426.81665 108.0 426.873444 144.0 426.910919 124.0 427.043549 144.0 427.109528 64940.0 427.254211 152.0 427.311951 124.0 427.737183 248.0 427.798706 116.0 427.841675 148.0 427.991699 128.0 428.043304 136.0 428.111359 16964.0 428.211914 132.0 428.328247 132.0 428.50235 96.0 429.10968 5532.0 429.175598 400.0 429.240082 184.0 429.518982 180.0 430.107208 680.0 430.252045 148.0 430.541077 152.0 430.739349 356.0 430.76767 148.0 430.863708 152.0 431.117096 196.0 431.623779 144.0 432.430481 200.0 434.166382 168.0 445.114807 256.0 467.100189 152.0 468.13031 296.0 810.610168 152.0 1912.979736 168.0 END IONS BEGIN IONS PEPMASS=304.088 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=305-03-3 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077052 SCANS=2021 46.241222 140.0 46.370087 164.0 46.999527 180.0 47.215366 232.0 47.508492 152.0 48.927841 140.0 49.153641 148.0 49.573154 180.0 51.394531 144.0 53.200851 168.0 53.290894 172.0 56.728539 176.0 56.817188 176.0 57.675381 180.0 57.729809 212.0 58.999443 192.0 59.011673 156.0 59.968052 240.0 60.371006 208.0 61.034702 156.0 61.48959 144.0 63.603497 144.0 63.75597 156.0 64.388451 196.0 65.130028 216.0 66.400276 140.0 66.549576 148.0 67.622231 172.0 68.42659 188.0 68.77607 168.0 69.007355 140.0 70.222923 144.0 71.496231 160.0 71.861893 232.0 74.17997 140.0 74.514618 164.0 74.710609 144.0 74.882744 168.0 76.239128 200.0 77.916588 208.0 83.738281 216.0 86.074707 240.0 87.474487 144.0 92.484665 152.0 94.644714 152.0 95.020721 152.0 97.106041 140.0 99.146599 148.0 99.883209 168.0 100.271469 208.0 100.722397 192.0 102.149628 152.0 103.06089 156.0 103.775383 152.0 104.050644 196.0 105.066856 156.0 105.868103 140.0 106.067253 336.0 107.843193 196.0 108.818893 152.0 109.89286 160.0 109.940857 152.0 110.216499 176.0 110.272064 136.0 110.724831 168.0 111.209152 152.0 111.282623 168.0 112.657883 176.0 112.991905 164.0 113.729355 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192.153625 124.0 192.190186 120.0 192.281357 388.0 192.985214 152.0 193.104553 4096.0 194.02536 172.0 194.072998 428.0 194.107697 572.0 194.152908 144.0 194.346008 96.0 194.735733 156.0 194.820374 144.0 195.079407 244.0 195.105301 148.0 196.090134 380.0 197.01709 176.0 197.084747 164.0 200.510529 160.0 200.871429 168.0 205.065262 240.0 205.112869 144.0 205.5271 196.0 205.923904 244.0 206.072266 384.0 206.124466 196.0 207.125214 204.0 207.91626 288.0 208.04126 232.0 208.06781 152.0 208.39035 152.0 210.09761 144.0 212.821075 180.0 213.466141 144.0 214.120926 204.0 218.06189 224.0 218.082458 144.0 221.831223 180.0 222.537308 152.0 223.075027 148.0 224.082535 1088.0 225.068176 176.0 225.092056 200.0 226.078903 284.0 227.136154 148.0 227.847626 160.0 230.050949 300.0 230.559509 156.0 230.75296 144.0 231.058426 160.0 231.879028 168.0 232.042206 164.0 234.078491 156.0 235.627945 156.0 236.09256 168.0 238.290359 188.0 238.852936 156.0 239.172943 172.0 239.490082 164.0 240.071609 180.0 240.999008 156.0 241.086731 12248.0 241.168579 196.0 241.23436 128.0 241.384995 156.0 242.090622 1724.0 243.085403 2024.0 243.517151 176.0 244.08284 244.0 245.067474 152.0 245.637955 192.0 246.051895 240.0 246.814255 144.0 246.889297 204.0 247.064468 140.0 250.101883 380.0 251.102478 132.0 252.013123 148.0 252.095917 100.0 252.639114 164.0 254.098129 280.0 254.375687 156.0 255.0979 172.0 255.300278 204.0 255.516571 140.0 255.943069 156.0 256.091614 172.0 257.62384 156.0 257.758026 144.0 258.051331 152.0 258.080078 144.0 260.037811 164.0 262.157562 176.0 262.854095 200.0 262.992859 144.0 263.90387 340.0 267.267395 148.0 268.06546 244.0 268.110596 120.0 270.063202 160.0 270.10434 256.0 271.068268 152.0 272.426575 188.0 272.554718 172.0 279.977997 160.0 280.071259 156.0 280.881256 196.0 281.051392 184.0 285.846436 160.0 286.078674 484.0 286.624268 160.0 287.07309 164.0 287.227753 156.0 288.070953 484.0 290.047821 168.0 293.004303 228.0 294.55307 164.0 295.017822 160.0 296.949036 144.0 299.106812 140.0 300.147247 164.0 300.381683 160.0 300.806213 144.0 302.250488 192.0 302.758514 144.0 303.252625 104.0 303.325531 196.0 303.377869 168.0 303.455872 96.0 303.671204 116.0 303.702423 224.0 303.735077 96.0 303.812317 100.0 303.923096 144.0 303.94873 132.0 304.032135 228.0 304.087891 113980.0 304.175995 148.0 304.210297 128.0 304.257385 208.0 304.470581 160.0 304.608185 116.0 304.656921 296.0 304.739227 168.0 304.949554 132.0 305.090515 13604.0 305.171631 104.0 305.231171 108.0 305.496429 120.0 305.559204 168.0 305.63974 176.0 305.694458 172.0 305.73999 128.0 305.815491 104.0 305.847382 160.0 305.881073 164.0 306.084869 55764.0 306.22113 132.0 306.389343 180.0 306.664673 116.0 306.748627 104.0 306.79071 132.0 306.881744 152.0 307.035217 128.0 307.087952 4596.0 307.15918 120.0 307.407623 156.0 307.964264 108.0 308.01123 108.0 308.088989 224.0 308.540588 96.0 308.605713 140.0 308.762604 120.0 308.965424 104.0 309.011444 96.0 309.081421 144.0 309.208771 116.0 325.730499 108.0 329.098846 140.0 331.210815 148.0 359.609589 168.0 413.216522 144.0 428.849121 156.0 452.816742 180.0 469.985291 164.0 529.751404 168.0 554.71167 156.0 590.904846 152.0 1306.998901 152.0 1389.920654 164.0 1406.740845 168.0 1470.275024 168.0 1491.951904 160.0 1498.34729 144.0 1508.711792 152.0 1624.710938 184.0 1652.425415 176.0 1682.2677 156.0 1718.023315 156.0 1730.478027 208.0 1741.606934 212.0 1764.398071 204.0 1772.21521 184.0 1773.547607 144.0 1788.044312 156.0 1795.331665 208.0 1851.302246 188.0 1885.784546 164.0 1909.906128 140.0 1915.206909 156.0 1923.193726 140.0 1930.532593 180.0 END IONS BEGIN IONS PEPMASS=245.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Flurbiprofen [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077053 SCANS=1794 50.858002 228.0 59.574123 156.0 64.332558 172.0 75.91275 152.0 83.219994 240.0 89.171005 228.0 101.116272 220.0 111.593559 248.0 133.050659 204.0 135.050446 164.0 148.253433 200.0 150.806458 144.0 152.062912 188.0 153.06839 196.0 157.03862 148.0 159.072906 172.0 159.882233 140.0 161.064713 144.0 162.426529 192.0 165.067612 300.0 166.073959 152.0 171.061249 160.0 172.072754 248.0 176.061188 192.0 176.15123 212.0 177.069321 460.0 178.077332 2892.0 179.086121 3604.0 180.086899 528.0 181.12561 140.0 181.956924 168.0 183.060257 1100.0 184.067947 2228.0 184.127274 152.0 185.072998 176.0 186.071487 180.0 196.068726 328.0 197.077057 984.0 199.091919 11200.0 199.16214 156.0 199.18808 200.0 199.435349 172.0 200.094727 1500.0 200.190063 156.0 206.947632 148.0 207.093674 140.0 207.116592 164.0 208.088745 168.0 212.063889 172.0 215.112244 164.0 226.0755 216.0 245.10112 156.0 1707.833374 192.0 END IONS BEGIN IONS PEPMASS=329.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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SMILES=N/ACCC1(C(=O)NCNC1=O)c2ccccc2 INCHI= INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077058 SCANS=1066 45.61269 156.0 47.585369 192.0 50.794182 156.0 51.530201 196.0 51.920986 192.0 52.615993 204.0 53.235722 240.0 53.436314 160.0 54.094505 176.0 55.420006 148.0 58.094864 144.0 58.964314 148.0 65.088303 232.0 65.661201 184.0 66.676308 152.0 67.635361 140.0 67.654999 152.0 69.487694 160.0 70.291359 168.0 89.366631 160.0 89.679237 208.0 91.05452 2404.0 92.022087 208.0 92.054337 184.0 92.159599 184.0 93.319199 152.0 96.360268 156.0 99.698349 192.0 103.151886 168.0 103.240852 164.0 104.683716 204.0 106.064987 1360.0 106.126343 184.0 107.024246 140.0 107.071121 304.0 107.252922 196.0 109.444786 152.0 110.247894 204.0 110.318962 192.0 112.062988 140.0 115.054558 556.0 115.081223 188.0 117.069893 2824.0 118.037025 216.0 118.073273 300.0 118.631142 144.0 119.085899 3684.0 120.088913 272.0 121.060555 164.0 122.40448 220.0 122.701927 240.0 124.992165 320.0 128.06189 216.0 131.074066 196.0 131.088303 704.0 131.129272 156.0 132.086258 188.0 133.053375 220.0 134.060959 200.0 134.0961 1980.0 134.958435 188.0 135.0625 352.0 135.100815 200.0 136.537613 140.0 139.065582 140.0 141.379974 212.0 144.088806 248.0 145.065033 772.0 146.063873 300.0 146.090118 164.0 147.068253 524.0 147.126373 212.0 154.782181 184.0 158.093018 152.0 162.049347 208.0 162.091705 25908.0 162.219788 140.0 162.43425 220.0 163.068954 156.0 163.094269 2824.0 164.095306 172.0 174.091003 1116.0 176.108749 428.0 176.968536 172.0 177.112305 152.0 180.582367 176.0 184.211121 144.0 186.756409 192.0 190.088196 1024.0 191.086868 132.0 208.092102 160.0 212.052429 164.0 217.105423 160.0 219.113297 4688.0 219.383957 128.0 220.115417 552.0 221.129333 180.0 312.091064 152.0 1241.864014 188.0 1285.138428 144.0 1337.380493 196.0 1407.742065 176.0 1428.766602 196.0 1522.667847 164.0 1545.876343 164.0 1547.285278 148.0 1579.692871 192.0 1604.09436 128.0 1614.515137 160.0 1617.235352 148.0 1671.331055 180.0 1702.163818 148.0 1825.318604 164.0 1839.683472 168.0 1854.558838 180.0 1874.678223 140.0 1875.324585 188.0 1941.138184 200.0 1966.580933 204.0 END IONS BEGIN IONS PEPMASS=357.098 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Sulindac aka 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C INCHI= INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077059 SCANS=1295 45.956139 168.0 47.007771 140.0 47.181236 196.0 47.512661 212.0 49.132767 216.0 49.332474 140.0 49.934017 196.0 50.076168 232.0 50.255199 148.0 50.835361 168.0 51.766247 164.0 51.922455 152.0 52.132057 172.0 52.614586 204.0 53.514946 148.0 54.61105 168.0 54.898239 172.0 55.020706 156.0 56.300674 148.0 57.461006 160.0 58.019073 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253.051102 348.0 253.516449 208.0 253.646408 164.0 254.055603 192.0 254.344238 176.0 254.442642 172.0 254.776108 164.0 257.08136 200.0 258.148315 700.0 259.028473 156.0 259.150024 148.0 259.580872 112.0 259.64386 200.0 259.675934 180.0 260.060944 140.0 261.076202 144.0 261.105804 292.0 261.2724 172.0 262.116486 1108.0 262.351227 152.0 262.51889 164.0 263.039307 448.0 263.082428 244.0 263.12085 296.0 263.37738 152.0 264.043518 204.0 264.095123 128.0 264.327881 156.0 264.51236 220.0 265.048218 2036.0 265.081726 172.0 265.633545 196.0 265.857422 192.0 265.938568 252.0 266.056824 692.0 266.597839 144.0 267.061707 412.0 268.07605 164.0 268.391449 144.0 268.691528 168.0 270.178009 144.0 271.527771 104.0 271.839172 156.0 272.821259 208.0 273.963196 152.0 274.065308 184.0 274.859985 144.0 275.090027 256.0 275.606201 148.0 275.920197 220.0 276.093018 240.0 277.047607 132.0 277.786652 172.0 278.065155 260.0 278.285767 148.0 279.062744 1652.0 279.156342 144.0 279.512268 144.0 279.928375 152.0 280.013519 160.0 280.072205 5572.0 280.123047 168.0 280.821533 176.0 281.042969 1140.0 281.078583 1624.0 281.428864 180.0 281.468933 176.0 281.726105 176.0 282.051239 1484.0 282.434784 144.0 282.651062 132.0 282.768005 140.0 282.980255 176.0 283.060272 1228.0 283.783569 152.0 284.052734 516.0 284.908691 144.0 285.086761 188.0 287.32254 152.0 288.038208 184.0 288.186829 140.0 288.531586 180.0 288.913727 144.0 289.069366 152.0 291.086304 284.0 292.038452 252.0 292.093384 404.0 293.0914 1128.0 293.374939 188.0 293.399963 240.0 293.556824 148.0 294.087891 2328.0 294.905334 212.0 295.009155 280.0 295.048218 320.0 295.095642 14800.0 295.630402 144.0 295.714691 164.0 296.067841 932.0 296.098785 3944.0 296.448853 156.0 296.490997 176.0 296.551666 180.0 296.798492 184.0 297.026276 152.0 297.074951 6988.0 297.160065 208.0 297.22113 144.0 297.294922 184.0 297.415405 228.0 297.505249 176.0 298.0802 2188.0 298.147552 236.0 299.030487 144.0 299.069092 260.0 299.376526 232.0 300.06134 276.0 300.464905 212.0 303.231232 172.0 304.264923 156.0 304.52536 204.0 305.375549 144.0 305.401245 144.0 306.064423 192.0 306.696503 156.0 307.059692 132.0 308.068268 100.0 309.053894 212.0 309.091095 124.0 309.459778 184.0 309.813507 144.0 309.901093 200.0 310.095276 252.0 311.091187 1668.0 311.381439 144.0 312.090881 576.0 312.963898 148.0 313.104797 1628.0 313.643799 204.0 313.717834 172.0 314.070465 164.0 314.11145 236.0 315.101624 160.0 316.077118 192.0 316.300079 192.0 316.441681 160.0 316.811829 108.0 319.262665 140.0 320.505005 164.0 320.704559 152.0 321.093201 164.0 321.706909 188.0 322.078278 224.0 322.685791 188.0 324.055573 596.0 325.068878 104.0 325.193329 144.0 325.670868 152.0 326.074951 324.0 326.202667 192.0 326.386017 152.0 327.062378 312.0 328.987305 188.0 329.768585 160.0 332.313263 196.0 333.769775 196.0 334.027039 152.0 335.240387 172.0 337.002838 152.0 339.086365 1448.0 339.770721 204.0 339.807404 208.0 339.913025 152.0 340.034912 184.0 340.092987 16824.0 340.225891 968.0 340.387329 148.0 340.888916 168.0 340.949371 140.0 341.094666 3184.0 341.23349 252.0 341.310699 152.0 341.824615 172.0 342.004944 168.0 342.072968 4824.0 342.227539 156.0 342.482056 104.0 342.741302 116.0 343.076111 1352.0 343.238617 168.0 343.408203 136.0 343.498291 132.0 344.080353 780.0 344.627838 100.0 345.078522 140.0 345.181396 176.0 345.447693 156.0 346.710297 156.0 346.780701 156.0 347.218201 152.0 347.460358 184.0 348.415161 196.0 350.178986 156.0 351.470154 156.0 352.545624 164.0 352.735718 116.0 352.982971 180.0 354.255493 236.0 354.435333 148.0 354.51123 112.0 354.560547 156.0 354.715698 144.0 355.188904 140.0 355.279358 140.0 355.481537 212.0 355.639801 208.0 355.702972 140.0 355.870331 196.0 355.967163 216.0 356.032501 140.0 356.078827 112.0 356.149475 264.0 356.281708 212.0 356.307159 176.0 356.381226 100.0 356.508362 164.0 356.557495 140.0 356.656586 128.0 356.664185 236.0 356.727539 148.0 356.795471 160.0 356.870697 180.0 356.916992 180.0 356.959656 276.0 356.98584 244.0 357.020172 468.0 357.0979 182408.0 357.211426 148.0 357.369873 160.0 357.420319 300.0 357.44104 372.0 357.477295 168.0 357.665131 140.0 357.715546 2224.0 357.754059 292.0 357.820587 420.0 357.852081 188.0 357.891571 244.0 357.926422 288.0 357.950287 172.0 358.021881 132.0 358.048798 160.0 358.100098 50796.0 358.238892 52860.0 358.484131 172.0 358.595154 108.0 358.715393 128.0 358.770172 152.0 358.807922 172.0 358.871277 256.0 358.937897 308.0 358.983948 124.0 359.095215 12156.0 359.241669 14228.0 359.444946 96.0 359.509949 164.0 359.598083 152.0 359.664429 128.0 359.688812 220.0 359.725037 116.0 359.811462 132.0 359.888275 96.0 359.942383 148.0 359.9729 132.0 360.02951 108.0 360.055908 248.0 360.09729 1876.0 360.19339 104.0 360.24234 1180.0 360.341736 328.0 360.41452 308.0 360.473389 220.0 360.557526 96.0 360.61731 128.0 360.677368 120.0 360.807465 184.0 361.009735 180.0 361.08963 100.0 361.123322 116.0 361.31897 172.0 361.39151 132.0 361.437714 120.0 361.497223 240.0 361.570343 176.0 361.669861 188.0 361.896515 132.0 362.597076 112.0 362.717682 152.0 370.868683 140.0 375.095856 232.0 375.122681 156.0 375.598145 140.0 375.782043 108.0 377.111725 148.0 398.118622 288.0 399.154022 196.0 405.012726 168.0 407.712891 144.0 430.61618 96.0 475.286346 140.0 579.437256 152.0 766.431702 164.0 1012.16156 160.0 1136.562378 204.0 1177.171509 144.0 1452.670044 148.0 1613.140991 196.0 1689.182861 172.0 1690.516479 144.0 1709.637451 204.0 1753.165161 260.0 1764.776367 176.0 1796.286743 148.0 1809.859619 196.0 1873.137207 196.0 1899.857788 152.0 1973.446167 184.0 1977.055176 256.0 END IONS BEGIN IONS PEPMASS=267.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Atenolol [mostly precursor ion] M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077060 SCANS=965 45.702805 176.0 46.678089 168.0 46.958633 156.0 47.020027 224.0 49.644684 156.0 50.46563 160.0 51.122395 184.0 54.008179 144.0 56.387299 148.0 58.023594 148.0 58.95974 268.0 59.817142 144.0 60.180977 200.0 62.008877 164.0 62.366737 144.0 63.095028 216.0 63.245308 180.0 64.764351 204.0 65.165405 232.0 65.840347 168.0 66.679573 144.0 67.776215 192.0 67.787682 180.0 68.309792 184.0 68.339401 168.0 68.682068 196.0 69.949471 140.0 74.433945 188.0 77.336205 160.0 77.483299 184.0 77.709465 160.0 79.057472 148.0 79.996407 164.0 80.254738 176.0 82.86982 192.0 83.125671 148.0 84.988747 172.0 85.001587 140.0 87.279198 216.0 87.576958 184.0 88.334801 172.0 89.043312 168.0 91.055801 180.0 93.069435 204.0 93.567406 168.0 95.05571 152.0 95.498657 160.0 98.096725 252.0 98.375267 144.0 99.105049 196.0 99.9151 164.0 100.271538 164.0 102.035065 152.0 103.055473 196.0 103.522156 180.0 105.068085 324.0 105.612343 144.0 105.818031 140.0 105.949539 204.0 106.042313 180.0 106.062866 140.0 106.888412 224.0 107.05072 296.0 108.052116 148.0 108.085709 172.0 108.613518 224.0 111.293198 148.0 112.476349 152.0 113.098907 204.0 113.154945 236.0 113.171883 196.0 113.642418 140.0 115.052414 164.0 115.761208 176.0 116.052795 312.0 116.106369 1312.0 117.035896 232.0 117.069794 612.0 117.087074 216.0 117.176712 188.0 117.772484 268.0 118.077522 192.0 119.048309 460.0 121.068245 1036.0 121.26651 180.0 122.063377 184.0 122.748253 144.0 123.404037 176.0 124.117004 204.0 126.453911 184.0 127.299103 180.0 128.449188 176.0 128.753891 148.0 129.068008 164.0 131.029037 180.0 131.050308 260.0 131.64946 184.0 132.310257 208.0 133.027954 148.0 133.064926 3148.0 133.10968 172.0 134.063065 716.0 135.041702 168.0 135.064835 172.0 135.081024 172.0 135.657623 148.0 136.074997 488.0 136.40976 200.0 136.989182 148.0 137.721634 144.0 138.399826 204.0 138.528625 164.0 139.2276 176.0 139.288666 144.0 140.692169 164.0 140.94252 220.0 142.076614 168.0 142.173904 148.0 144.016678 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198.986038 160.0 199.03096 156.0 203.466599 192.0 204.138672 476.0 204.843002 196.0 207.111557 296.0 207.554871 160.0 208.098175 1280.0 208.629028 156.0 209.10022 228.0 212.130722 204.0 213.021591 148.0 213.172684 196.0 213.495361 196.0 214.565094 136.0 214.6427 152.0 216.876251 168.0 218.123749 148.0 221.161926 176.0 222.234695 184.0 225.092194 152.0 225.124527 4824.0 226.126343 912.0 232.129761 412.0 234.544769 140.0 235.032715 168.0 236.123291 244.0 236.444534 148.0 243.194397 156.0 246.667465 196.0 247.070877 208.0 249.160065 1152.0 249.281357 140.0 250.152206 180.0 251.205078 184.0 251.612183 184.0 253.269211 164.0 257.055695 244.0 260.375458 148.0 263.981628 184.0 264.489563 176.0 265.326538 180.0 265.983185 96.0 266.27594 112.0 266.524017 164.0 266.687286 136.0 266.826324 168.0 266.893524 172.0 266.92691 344.0 266.962494 172.0 267.044189 412.0 267.077332 176.0 267.171936 135456.0 267.276947 100.0 267.389038 152.0 267.522675 284.0 267.651855 300.0 267.705658 812.0 267.757111 196.0 267.803223 120.0 267.862335 204.0 268.13092 148.0 268.174316 18556.0 268.309479 116.0 268.39328 120.0 268.542175 140.0 268.812103 124.0 269.174713 1596.0 269.285492 156.0 269.387268 104.0 269.535767 120.0 269.825928 128.0 269.875885 196.0 269.992279 232.0 270.067871 96.0 270.185089 224.0 270.436371 148.0 270.702698 104.0 270.887085 132.0 271.697968 140.0 276.181305 164.0 280.388733 104.0 280.467957 212.0 1298.22168 160.0 1521.394653 212.0 1545.101929 192.0 1624.391113 176.0 1695.806152 240.0 1726.582764 128.0 1818.34436 176.0 1833.968506 196.0 1890.750122 140.0 1909.855103 156.0 1919.923218 188.0 1948.247925 144.0 1983.120972 172.0 1989.587524 176.0 1993.728149 128.0 END IONS BEGIN IONS PEPMASS=468.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=29094-61-9 [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077061 SCANS=1329 48.891685 160.0 69.535828 204.0 90.952217 176.0 109.630196 140.0 111.679871 152.0 120.048775 152.0 121.040863 184.0 125.906166 168.0 129.881027 192.0 130.475998 212.0 138.540344 140.0 140.069611 192.0 141.664124 192.0 144.935318 168.0 148.493561 184.0 149.025192 200.0 150.070984 172.0 152.669861 240.0 162.573822 160.0 167.018295 188.0 171.780609 208.0 178.95192 164.0 179.442154 152.0 180.144028 152.0 195.976562 140.0 208.752655 204.0 211.60347 180.0 224.978745 156.0 235.860352 140.0 236.521042 144.0 238.797714 156.0 256.108032 112.0 264.997437 140.0 268.267426 228.0 269.040588 140.0 286.065704 140.0 287.06604 396.0 304.07428 348.0 305.088135 144.0 319.35141 220.0 321.091736 176.0 322.142426 156.0 322.960968 156.0 323.755524 228.0 326.7966 164.0 334.824921 200.0 335.079895 160.0 343.083984 8592.0 344.084351 1768.0 345.085236 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467.954926 128.0 468.107941 100.0 468.168488 32768.0 468.261261 216.0 468.814697 112.0 468.946655 200.0 469.170135 9360.0 469.248322 132.0 469.314087 164.0 469.539978 104.0 469.94397 108.0 470.169189 1992.0 470.309265 152.0 471.17041 636.0 471.625824 104.0 471.714966 112.0 471.881714 188.0 472.257935 152.0 484.12915 436.0 485.126801 208.0 486.125397 276.0 490.152771 140.0 491.136536 176.0 492.125061 168.0 502.145752 396.0 503.136566 276.0 504.138245 200.0 506.118011 144.0 509.194305 152.0 END IONS BEGIN IONS PEPMASS=446.188 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=29094-61-9 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077062 SCANS=1330 45.538795 204.0 46.128807 152.0 46.403809 412.0 46.582951 140.0 47.578514 140.0 47.66642 208.0 47.711777 152.0 48.983578 152.0 49.361809 172.0 50.150818 196.0 51.374592 148.0 53.431957 176.0 54.367134 172.0 54.7803 224.0 55.69001 148.0 56.073875 156.0 56.595234 148.0 57.170162 192.0 59.362362 180.0 59.649471 176.0 61.841293 176.0 63.73595 172.0 64.248024 224.0 66.453857 140.0 67.530075 160.0 68.220985 228.0 70.389854 172.0 70.533539 192.0 71.91256 168.0 73.758919 248.0 73.9813 144.0 74.168022 144.0 76.003014 192.0 76.4496 172.0 77.983414 140.0 78.33181 152.0 78.550392 160.0 79.591049 164.0 79.749153 144.0 80.179871 168.0 80.651054 160.0 81.869286 312.0 84.037292 192.0 84.572739 140.0 85.264198 148.0 85.678207 148.0 86.459267 160.0 86.596275 208.0 87.26432 168.0 88.074974 156.0 89.024536 192.0 92.408173 196.0 92.574707 176.0 93.010147 168.0 93.04705 388.0 94.049332 144.0 100.112282 3040.0 101.11599 132.0 102.045258 116.0 102.115501 168.0 102.495987 140.0 103.012474 252.0 103.054962 3972.0 103.134483 188.0 103.785583 156.0 104.058235 628.0 105.071007 196.0 105.925522 144.0 106.042313 152.0 106.06691 172.0 106.493698 160.0 106.660126 168.0 107.05024 1232.0 108.054192 292.0 108.124542 188.0 110.863174 204.0 111.03833 124.0 111.054596 184.0 111.955582 152.0 112.041939 156.0 115.055618 216.0 115.079102 164.0 115.11113 224.0 115.737656 152.0 115.808327 196.0 117.96225 156.0 118.043312 332.0 118.286728 140.0 118.661507 144.0 118.776443 180.0 119.048645 480.0 119.072479 644.0 120.054817 1900.0 120.081314 200.0 120.439445 156.0 121.005836 144.0 121.039894 2680.0 121.063545 1324.0 121.088135 224.0 122.04229 144.0 122.07222 188.0 123.897583 196.0 124.605301 168.0 124.627518 148.0 126.884003 144.0 127.840866 160.0 128.688416 156.0 129.289688 144.0 129.608978 196.0 130.521225 180.0 130.88327 196.0 131.060318 1872.0 131.090546 176.0 131.20224 180.0 131.318527 164.0 132.06514 376.0 132.438492 200.0 134.057693 124.0 134.221878 160.0 136.537628 160.0 136.637665 192.0 137.007828 140.0 137.175613 180.0 138.017807 168.0 138.071503 148.0 138.762985 172.0 139.021011 1692.0 139.050385 2336.0 140.024857 312.0 140.048416 144.0 141.016068 176.0 141.055969 144.0 141.834732 208.0 141.915344 200.0 143.825653 140.0 145.028778 240.0 145.199005 168.0 145.366943 140.0 146.060699 168.0 146.58371 148.0 147.049149 140.0 147.285782 148.0 147.411407 140.0 147.566101 144.0 147.803146 148.0 148.021378 1140.0 148.064011 168.0 148.619705 172.0 149.007172 800.0 149.06163 416.0 149.862167 164.0 149.944687 116.0 150.011047 320.0 150.066696 7276.0 150.098602 140.0 150.144943 156.0 151.001053 188.0 151.069778 1340.0 151.099136 188.0 152.068069 164.0 152.136688 144.0 152.859283 192.0 153.228622 144.0 155.017746 432.0 155.861221 188.0 157.935425 180.0 158.095535 152.0 162.931839 192.0 164.413773 144.0 164.546509 260.0 165.530914 164.0 166.032928 3920.0 166.67128 168.0 166.868988 124.0 166.939728 304.0 167.016724 29880.0 167.168671 188.0 167.207275 200.0 167.593903 116.0 168.019608 1744.0 168.97403 224.0 169.011673 1412.0 169.251816 148.0 169.793411 172.0 170.015457 176.0 170.070465 164.0 170.759552 180.0 171.170319 124.0 175.673569 152.0 178.494263 172.0 181.246307 232.0 181.951706 172.0 182.086258 112.0 183.090866 1296.0 184.019638 264.0 184.043518 2232.0 184.098267 292.0 185.022781 128.0 185.04158 604.0 185.103668 148.0 186.014633 144.0 186.03891 148.0 186.753708 164.0 187.093857 152.0 189.012741 140.0 193.028717 252.0 195.101746 136.0 195.814987 160.0 196.074219 164.0 196.087875 148.0 196.4254 188.0 197.106995 532.0 198.031265 404.0 198.080231 160.0 198.109756 104.0 198.290375 176.0 199.03569 344.0 199.084946 144.0 200.025833 188.0 202.13446 160.0 202.502487 224.0 202.998428 220.0 205.088058 156.0 207.074783 204.0 207.598251 188.0 207.919556 156.0 208.060196 176.0 208.078934 144.0 209.434738 216.0 210.021851 1664.0 210.089813 180.0 210.444077 140.0 211.047943 156.0 211.087708 1892.0 211.86702 200.0 212.026382 212.0 212.085663 248.0 212.940262 268.0 213.08371 148.0 213.10585 208.0 214.055206 136.0 217.608215 156.0 217.709473 188.0 219.666763 196.0 220.086746 156.0 221.097946 156.0 221.934097 160.0 222.03299 224.0 222.104279 2612.0 223.089951 552.0 224.096924 160.0 225.089783 692.0 225.474579 148.0 226.098129 1844.0 226.141525 216.0 227.096619 316.0 228.031067 152.0 231.040421 164.0 231.900391 188.0 235.3349 180.0 235.371536 152.0 236.093353 152.0 237.091675 400.0 238.09816 2824.0 239.10199 300.0 240.057755 260.0 240.113388 4736.0 240.180679 176.0 241.04071 168.0 241.116898 704.0 242.117447 168.0 242.59819 212.0 247.94136 180.0 251.04422 176.0 254.096588 168.0 255.03656 180.0 255.099518 724.0 256.108246 5224.0 256.158386 144.0 256.194824 228.0 256.379639 140.0 257.111053 540.0 257.192932 176.0 258.06897 2088.0 258.111847 264.0 259.072968 168.0 268.05603 660.0 268.498932 224.0 269.051758 156.0 269.190765 180.0 270.083008 140.0 271.098877 124.0 271.990021 160.0 272.103699 228.0 273.288116 176.0 274.233246 144.0 276.796875 152.0 278.976654 164.0 279.299225 164.0 281.462128 196.0 282.939941 144.0 284.888397 140.0 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1887.592529 240.0 1916.854736 192.0 1945.859131 180.0 1966.881348 152.0 1968.744263 176.0 1973.321411 140.0 1975.603149 156.0 1977.49231 164.0 END IONS BEGIN IONS PEPMASS=477.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077063 SCANS=1361 45.68803 152.0 45.736477 164.0 49.353447 172.0 50.557606 148.0 51.457397 156.0 52.136372 156.0 54.512554 208.0 56.220066 168.0 58.154087 148.0 58.528065 140.0 59.298008 192.0 60.159401 168.0 60.459259 148.0 64.080666 144.0 64.658722 148.0 69.486305 156.0 70.463394 180.0 70.592094 164.0 71.18364 192.0 73.255569 156.0 73.475487 216.0 73.740166 152.0 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128.0 482.6633 104.0 482.964569 132.0 483.070435 152.0 483.235443 132.0 483.278595 136.0 483.338806 220.0 483.805817 104.0 483.945038 120.0 484.224609 104.0 485.281433 96.0 647.589661 120.0 754.36853 184.0 862.190125 104.0 1265.125732 156.0 1821.240723 148.0 1842.357788 160.0 1909.995483 200.0 1975.250488 148.0 1998.414185 168.0 END IONS BEGIN IONS PEPMASS=358.239 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077064 SCANS=1332 45.634209 208.0 45.865761 188.0 46.323849 152.0 70.161278 160.0 87.502472 148.0 96.061592 192.0 99.601013 144.0 105.068962 156.0 107.168449 224.0 113.025833 156.0 124.108566 216.0 125.018883 184.0 126.839165 152.0 127.739616 160.0 129.068008 332.0 135.020889 184.0 142.124161 628.0 143.134781 152.0 157.066071 176.0 164.222427 164.0 170.515167 176.0 173.074371 128.0 177.172501 156.0 187.072083 168.0 189.119324 140.0 189.376694 164.0 195.047043 160.0 197.047943 184.0 199.112396 144.0 216.085587 176.0 233.075668 936.0 234.084595 304.0 235.086288 296.0 247.094925 232.0 248.098419 932.0 249.104401 356.0 252.591827 148.0 264.101288 208.0 267.082153 192.0 280.058594 140.0 281.074921 160.0 295.095612 556.0 296.099274 140.0 297.077332 196.0 297.103577 188.0 298.07663 144.0 299.975067 168.0 303.047424 172.0 304.744049 172.0 313.106262 200.0 323.050415 168.0 328.868011 172.0 332.567108 196.0 340.091827 416.0 340.231781 200.0 342.085449 144.0 357.094788 2952.0 357.998535 132.0 358.095184 1008.0 358.237671 5440.0 359.103241 452.0 359.241333 1332.0 359.466431 160.0 360.110718 168.0 360.245575 140.0 361.164429 160.0 361.24057 156.0 361.283783 196.0 1975.293579 148.0 END IONS BEGIN IONS PEPMASS=447.277 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_E2_F11_BA8_01_15703.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Westcort [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C)C(=O)CO INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077065 SCANS=1702 46.031689 168.0 46.051949 188.0 46.105991 152.0 49.658855 172.0 51.7118 212.0 54.122311 196.0 54.525726 188.0 56.891506 148.0 57.608906 156.0 57.822109 180.0 59.092754 144.0 60.752827 216.0 62.61216 152.0 63.136116 144.0 63.150352 196.0 64.171448 196.0 64.633057 164.0 66.097359 152.0 66.721809 168.0 68.127296 152.0 69.565681 184.0 70.017952 152.0 70.821312 144.0 71.306206 196.0 72.431633 144.0 72.570595 144.0 73.255501 148.0 77.876213 172.0 78.06778 224.0 78.622711 148.0 78.802818 176.0 79.11232 148.0 79.781128 152.0 80.913994 160.0 80.937271 196.0 82.076485 148.0 82.65451 196.0 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144.0 268.782654 152.0 269.154724 848.0 269.189392 6840.0 269.273773 136.0 270.191071 1272.0 270.28067 196.0 270.698181 144.0 271.120972 128.0 271.17392 424.0 271.195862 320.0 272.731873 184.0 273.160767 640.0 273.218933 196.0 273.976135 220.0 274.168976 448.0 275.162079 160.0 276.146667 136.0 277.089081 128.0 278.163788 148.0 278.780457 140.0 279.173553 4044.0 279.30246 168.0 280.175385 1236.0 280.406372 108.0 281.151947 580.0 281.188721 1836.0 281.348511 188.0 281.542175 196.0 281.729218 204.0 282.164551 672.0 282.194733 540.0 282.976685 168.0 283.05368 144.0 283.165894 308.0 283.656738 260.0 284.176544 308.0 284.2034 140.0 285.144043 104.0 285.186646 1276.0 286.041718 152.0 286.193146 612.0 286.503052 212.0 286.617615 144.0 287.163483 156.0 287.201385 2448.0 288.064972 176.0 288.169708 140.0 288.20285 556.0 290.288635 144.0 290.862 168.0 291.172882 3592.0 291.249084 152.0 291.790375 148.0 292.000214 148.0 292.122803 108.0 292.177856 816.0 292.866791 112.0 293.14975 152.0 293.183258 152.0 294.159363 504.0 294.186981 324.0 294.963196 168.0 295.079437 152.0 295.160126 280.0 295.184357 240.0 295.339325 140.0 295.476166 224.0 295.972443 148.0 296.164459 304.0 296.568542 176.0 297.021149 184.0 297.184906 14380.0 298.141663 100.0 298.189575 3288.0 299.163788 812.0 299.196625 784.0 299.993103 120.0 300.129242 128.0 300.193878 264.0 301.176086 392.0 301.30014 156.0 301.369232 144.0 302.042725 236.0 302.950317 168.0 303.106201 140.0 303.195099 164.0 305.211761 192.0 305.710632 204.0 308.259766 176.0 309.072571 156.0 309.184998 16908.0 309.242096 148.0 309.814484 132.0 309.935883 220.0 310.188141 2568.0 310.492554 148.0 311.076721 124.0 311.189362 632.0 311.714905 152.0 312.170593 204.0 312.541229 140.0 312.615143 144.0 314.193665 168.0 314.631256 148.0 315.079773 168.0 315.195374 1684.0 316.197662 488.0 316.285645 224.0 317.193909 148.0 322.067291 140.0 323.346527 116.0 324.907898 196.0 325.252106 132.0 325.706512 176.0 326.468445 172.0 326.820984 276.0 326.930298 148.0 327.002441 112.0 327.037506 140.0 327.195709 29052.0 327.368744 204.0 327.860077 100.0 328.095947 152.0 328.200134 6972.0 328.647247 240.0 329.198639 776.0 329.574036 104.0 330.204712 148.0 330.240875 176.0 330.416992 256.0 333.925842 148.0 335.236176 104.0 337.009857 144.0 339.333984 152.0 340.864563 140.0 340.978485 220.0 342.907043 164.0 343.338379 152.0 343.751709 100.0 344.286835 228.0 344.865234 152.0 344.91861 172.0 344.960205 192.0 345.045349 144.0 345.107178 148.0 345.162476 284.0 345.207214 65900.0 345.340393 132.0 345.706665 120.0 345.814606 124.0 346.074921 108.0 346.149841 188.0 346.209747 16456.0 346.335052 236.0 346.667389 188.0 346.862274 104.0 347.212646 1772.0 347.343872 116.0 348.164246 176.0 348.218811 324.0 348.366364 148.0 348.403656 240.0 348.48996 128.0 348.533569 96.0 348.578125 148.0 349.889557 152.0 353.235138 128.0 361.143707 216.0 361.215576 200.0 361.344208 148.0 361.453918 172.0 363.151123 172.0 363.218872 192.0 364.217682 156.0 365.396149 172.0 366.576508 148.0 370.469849 160.0 371.258881 328.0 372.266998 236.0 373.273376 144.0 376.44693 148.0 383.546875 140.0 384.568787 176.0 386.225494 148.0 389.266754 144.0 391.934601 212.0 392.209564 168.0 392.635376 188.0 393.24295 104.0 393.503479 148.0 400.259888 156.0 400.960999 148.0 410.312836 160.0 411.253357 256.0 412.18158 144.0 418.741394 204.0 429.259674 1216.0 430.267426 248.0 431.275085 236.0 433.453033 236.0 435.913757 156.0 439.615784 160.0 443.105286 164.0 444.11554 164.0 444.184601 196.0 444.355194 120.0 444.600281 104.0 444.807983 132.0 445.002411 96.0 445.099182 148.0 445.391907 128.0 445.748444 172.0 445.963379 128.0 446.053192 156.0 446.307495 156.0 446.402161 172.0 446.467621 100.0 446.658722 156.0 446.760956 264.0 446.831726 96.0 446.9505 100.0 447.110077 428.0 447.172241 124.0 447.275513 100304.0 447.412872 156.0 447.551392 104.0 447.704437 152.0 447.968811 460.0 448.073181 268.0 448.119415 124.0 448.19043 168.0 448.278107 30308.0 448.446136 220.0 448.534576 164.0 448.594299 172.0 448.680695 168.0 448.814026 276.0 448.875031 148.0 448.917633 176.0 449.026672 100.0 449.28125 4964.0 449.369598 228.0 449.43042 176.0 449.612244 144.0 449.759857 120.0 450.281189 592.0 450.33197 148.0 450.666962 116.0 450.726379 112.0 450.890869 100.0 451.219727 176.0 451.263275 116.0 451.333954 104.0 451.661407 144.0 462.417755 156.0 487.833832 140.0 488.303467 248.0 535.460999 176.0 687.26532 140.0 888.430664 160.0 939.10199 144.0 1017.810425 140.0 1175.933716 128.0 1337.103638 152.0 1406.599487 212.0 1494.521118 160.0 1504.386108 252.0 1506.780151 212.0 1509.72522 164.0 1544.702393 172.0 1571.539551 152.0 1646.969238 140.0 1648.892212 156.0 1649.352905 160.0 1656.95166 140.0 1681.296875 184.0 1703.814453 156.0 1721.688599 228.0 1726.738281 176.0 1732.300537 148.0 1737.871704 208.0 1745.022949 140.0 1753.055298 200.0 1761.975952 164.0 1766.338745 140.0 1769.661133 152.0 1775.16626 216.0 1815.7052 144.0 1837.233887 196.0 1846.544434 208.0 1850.087036 192.0 1854.138428 152.0 1872.067627 152.0 1874.195312 172.0 1883.901367 144.0 1884.79126 168.0 1890.221558 172.0 1900.350708 168.0 1912.090454 140.0 1920.943115 216.0 1939.524658 224.0 1967.657471 140.0 1987.199463 164.0 1987.483398 164.0 1996.668701 184.0 END IONS BEGIN IONS PEPMASS=372.235 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Tamoxifen [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077066 SCANS=1870 48.305317 228.0 51.782513 212.0 55.002014 184.0 65.9216 156.0 74.919395 196.0 79.020721 148.0 91.721001 176.0 96.342812 220.0 105.070198 164.0 108.864845 172.0 117.058372 148.0 118.76355 176.0 127.173676 160.0 128.060974 128.0 129.068344 1256.0 130.076782 252.0 131.044998 192.0 131.088287 152.0 135.07869 160.0 139.509491 152.0 141.079529 252.0 141.382278 196.0 145.067032 312.0 147.082825 160.0 147.880447 196.0 156.89888 156.0 158.355682 160.0 165.902115 188.0 166.077408 332.0 167.087067 144.0 171.079254 144.0 172.7677 200.0 178.077667 284.0 179.082611 368.0 183.07518 144.0 187.99826 216.0 188.809631 144.0 190.077972 144.0 191.082611 312.0 191.940186 188.0 192.096481 276.0 193.100067 308.0 194.079498 296.0 194.107513 140.0 195.077988 244.0 195.116333 128.0 203.08284 152.0 205.102692 380.0 206.108459 160.0 206.349106 152.0 207.076263 160.0 207.115875 352.0 209.099945 264.0 210.085464 196.0 212.356125 144.0 215.170013 140.0 217.096878 168.0 219.123474 196.0 220.123367 208.0 220.451263 148.0 221.097 584.0 222.101212 248.0 227.952713 152.0 228.091202 152.0 231.090881 160.0 231.121109 220.0 236.113098 172.0 237.016144 152.0 239.09201 148.0 240.097748 356.0 241.106949 188.0 242.105087 180.0 242.721756 164.0 243.112396 292.0 244.118668 168.0 244.2715 148.0 245.682663 204.0 249.132523 224.0 250.121292 128.0 253.103317 224.0 254.102127 192.0 254.539734 148.0 255.112747 600.0 255.331009 220.0 255.461411 140.0 256.131134 172.0 257.223602 172.0 265.090637 156.0 267.116577 252.0 267.624237 156.0 268.660645 200.0 268.823792 172.0 270.100769 136.0 271.155304 128.0 272.119904 216.0 273.339325 148.0 278.108215 176.0 279.119385 168.0 279.936707 160.0 280.126556 152.0 284.120758 164.0 285.123474 288.0 285.330444 168.0 289.477203 140.0 290.850281 208.0 292.386536 160.0 293.139038 128.0 293.851746 164.0 297.124084 128.0 298.128693 160.0 299.141998 216.0 300.147095 388.0 301.146484 140.0 304.516479 224.0 319.054291 192.0 320.007782 160.0 325.844696 156.0 327.170135 1060.0 328.181885 260.0 329.198059 144.0 331.060425 148.0 332.888123 204.0 335.20163 144.0 336.13147 148.0 337.245331 212.0 337.980408 204.0 341.675049 164.0 344.107452 164.0 347.835358 208.0 348.032104 164.0 354.672638 188.0 358.321533 160.0 367.13446 200.0 368.627075 156.0 369.902588 100.0 370.188293 132.0 370.743286 156.0 371.223846 292.0 371.505157 176.0 371.724152 128.0 371.801453 212.0 371.886078 156.0 371.925568 152.0 371.96228 288.0 372.013885 292.0 372.054749 152.0 372.135498 172.0 372.171295 408.0 372.233704 112744.0 372.338043 276.0 372.523499 164.0 372.656708 200.0 372.691803 192.0 372.713898 164.0 372.747528 232.0 372.78714 212.0 372.861969 336.0 373.147034 304.0 373.235413 26980.0 373.322357 108.0 373.367981 148.0 373.450562 164.0 373.507324 96.0 373.627136 176.0 373.976654 228.0 374.15976 128.0 374.237915 3464.0 374.360931 100.0 374.52179 108.0 374.584473 260.0 374.656738 136.0 374.971191 100.0 375.159363 140.0 375.247894 364.0 375.297791 104.0 375.365692 148.0 375.459229 124.0 375.499359 100.0 375.53476 156.0 375.635498 104.0 375.694 132.0 375.743225 144.0 375.995361 200.0 376.62439 100.0 379.014587 108.0 413.266296 172.0 424.340698 172.0 557.950989 160.0 1438.214233 208.0 1484.18811 160.0 END IONS BEGIN IONS PEPMASS=338.214 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=DANAZOL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077067 SCANS=2310 45.648193 164.0 53.384472 152.0 59.316853 156.0 59.457962 144.0 70.940735 140.0 78.510208 144.0 78.764359 140.0 85.308647 240.0 85.966179 164.0 91.052879 148.0 92.998688 184.0 94.06469 160.0 95.083145 176.0 95.935097 204.0 96.743851 172.0 97.502937 208.0 97.821571 148.0 104.529221 208.0 105.070465 224.0 106.063423 132.0 111.085564 220.0 111.572769 176.0 112.153755 216.0 117.070045 128.0 119.086296 484.0 119.922394 164.0 120.041573 264.0 120.061928 152.0 120.082672 540.0 121.06646 272.0 121.085617 184.0 121.137291 248.0 122.061272 168.0 122.094139 148.0 128.061462 132.0 129.070251 212.0 131.087479 240.0 133.098328 344.0 134.062759 184.0 134.090424 140.0 135.071609 200.0 136.078354 200.0 136.116943 316.0 142.076797 120.0 143.083801 500.0 144.076248 192.0 144.942352 160.0 145.105545 176.0 145.914413 168.0 146.10083 156.0 147.073059 160.0 147.109329 140.0 147.786011 176.0 148.076584 936.0 148.122528 144.0 149.080261 280.0 153.072601 164.0 154.0746 144.0 155.085236 708.0 155.168488 140.0 155.505844 208.0 156.091125 356.0 157.063416 148.0 157.10173 168.0 157.133255 176.0 158.100174 364.0 159.077759 212.0 159.114304 280.0 160.074387 128.0 160.115601 128.0 160.860001 240.0 161.094376 324.0 162.092255 180.0 162.832443 148.0 163.10939 216.0 164.120087 160.0 165.067154 304.0 166.07608 168.0 167.085663 144.0 168.088806 256.0 169.100159 464.0 170.106964 320.0 171.117096 176.0 171.18335 188.0 172.123596 288.0 173.095383 164.0 173.123154 204.0 174.087616 204.0 174.127121 268.0 175.14856 176.0 178.031403 232.0 179.08725 328.0 180.092789 180.0 181.055603 184.0 181.102371 760.0 182.104187 200.0 183.080505 176.0 183.11705 276.0 184.119827 288.0 185.097534 128.0 185.127304 288.0 186.096786 148.0 186.134857 100.0 187.093292 156.0 187.121841 204.0 188.110107 284.0 191.082611 236.0 193.10199 148.0 195.114746 136.0 196.086426 304.0 196.114212 152.0 197.094757 148.0 197.134109 212.0 200.114975 204.0 200.949829 176.0 201.167145 152.0 202.122406 176.0 202.151749 184.0 204.09375 204.0 205.111572 148.0 205.903275 140.0 207.015732 164.0 207.114838 244.0 209.093674 132.0 209.129501 256.0 210.128662 160.0 211.139923 172.0 212.124084 164.0 214.111465 176.0 214.679749 172.0 215.139191 188.0 215.795166 156.0 217.097321 136.0 217.121643 188.0 219.114471 184.0 220.092148 124.0 220.285736 192.0 221.094574 164.0 221.137314 372.0 222.1315 124.0 223.108597 184.0 223.145889 148.0 224.14267 312.0 225.132874 148.0 225.165009 152.0 227.153091 168.0 228.135254 348.0 229.12114 220.0 231.117447 388.0 233.142288 248.0 234.127319 152.0 235.146469 228.0 237.022202 176.0 237.123322 148.0 237.17543 208.0 238.157288 180.0 239.136719 304.0 240.139938 148.0 240.165878 104.0 241.155212 172.0 242.126694 168.0 242.183762 112.0 243.159164 136.0 245.134308 292.0 246.144501 160.0 247.148743 328.0 248.117432 136.0 249.128662 236.0 250.160751 164.0 251.123779 140.0 251.144669 236.0 251.184616 144.0 251.6772 148.0 252.171646 316.0 253.161057 232.0 254.155807 156.0 255.980118 156.0 261.154541 212.0 262.111206 172.0 262.148773 148.0 264.175568 320.0 265.196442 108.0 266.1633 360.0 266.190216 180.0 268.151886 184.0 269.855865 144.0 270.183075 184.0 272.189178 164.0 275.138824 144.0 275.180298 348.0 276.171814 172.0 276.596649 188.0 276.947632 172.0 277.159668 476.0 278.337189 224.0 279.540497 172.0 281.154175 148.0 282.192108 104.0 283.164459 296.0 288.195129 224.0 291.179535 176.0 292.203033 248.0 293.147064 200.0 293.192352 256.0 293.343536 192.0 294.185669 420.0 295.200043 308.0 296.163147 252.0 296.197723 344.0 297.201263 156.0 303.17569 152.0 309.181152 164.0 310.216309 1164.0 310.484375 192.0 310.821136 272.0 311.154572 228.0 311.21637 176.0 317.850159 144.0 320.206879 424.0 321.178131 144.0 321.208649 160.0 322.572693 176.0 324.179688 176.0 328.634857 148.0 336.949219 152.0 336.985779 160.0 337.077515 148.0 338.071228 168.0 338.111053 168.0 338.144592 156.0 338.212891 45064.0 338.300323 96.0 338.357849 148.0 338.541412 96.0 338.602936 128.0 338.928619 208.0 339.215729 7260.0 339.282684 152.0 339.644867 136.0 340.218109 1540.0 340.993256 128.0 341.048523 160.0 341.22757 256.0 341.407196 148.0 342.348511 144.0 1379.484009 196.0 1441.604736 200.0 1560.811035 224.0 1772.185059 172.0 1928.489014 160.0 1966.687866 160.0 END IONS BEGIN IONS PEPMASS=285.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077068 SCANS=1018 45.259056 228.0 51.139999 156.0 54.004303 200.0 58.458504 176.0 58.709862 204.0 63.046501 164.0 64.076309 212.0 65.101616 184.0 65.87957 204.0 66.348892 264.0 66.532211 168.0 66.745049 188.0 70.828468 156.0 71.303299 144.0 73.00914 212.0 76.434341 180.0 79.312897 144.0 81.995758 180.0 82.01223 120.0 83.494804 140.0 89.732338 188.0 91.052612 244.0 92.049896 424.0 93.057861 1696.0 93.294502 140.0 94.061432 328.0 94.094208 176.0 94.827141 168.0 97.792053 144.0 99.210327 144.0 103.054535 1672.0 104.060089 384.0 104.144989 144.0 105.043648 180.0 106.063225 344.0 106.249603 156.0 107.060402 3404.0 107.224258 152.0 108.044014 160.0 108.06736 1320.0 109.05172 124.0 109.073303 340.0 109.349205 176.0 110.083031 164.0 113.697716 144.0 114.350174 164.0 115.209496 200.0 116.108482 160.0 117.067223 160.0 118.041824 280.0 118.066956 452.0 119.006561 180.0 119.06366 204.0 119.083588 168.0 120.068741 304.0 121.064819 1364.0 123.802376 172.0 127.789116 304.0 127.852119 152.0 130.739822 164.0 130.894623 180.0 131.050018 292.0 134.048126 440.0 134.094299 312.0 134.667221 168.0 134.983826 184.0 135.053558 132.0 135.092117 8200.0 136.063538 220.0 136.097427 1468.0 137.106583 3356.0 138.111557 440.0 138.467636 200.0 139.07254 180.0 139.51651 180.0 140.38533 168.0 141.065308 264.0 142.074112 188.0 144.327194 152.0 146.096024 624.0 147.053177 292.0 147.111954 140.0 148.745712 140.0 149.071167 164.0 150.110596 180.0 152.065277 140.0 152.335373 148.0 154.082016 140.0 155.059418 140.0 155.081726 156.0 156.721878 144.0 156.831528 164.0 158.045212 160.0 158.325577 156.0 158.440796 220.0 159.555084 144.0 161.077179 192.0 162.087997 272.0 163.095673 948.0 164.091858 256.0 165.069901 168.0 165.812363 208.0 167.083405 152.0 167.296997 140.0 168.080566 304.0 169.090652 348.0 172.093369 144.0 172.527054 152.0 172.812119 176.0 174.099167 208.0 175.087112 156.0 176.093994 572.0 176.317383 244.0 177.068726 196.0 177.73941 176.0 178.095154 180.0 179.090027 196.0 181.083755 172.0 182.096619 2068.0 182.76825 164.0 183.101379 272.0 184.113586 340.0 184.781036 200.0 185.528503 184.0 186.250305 144.0 188.108505 280.0 189.108368 188.0 194.094116 492.0 195.103226 636.0 196.076279 156.0 196.112183 824.0 197.017319 144.0 197.114105 852.0 198.037537 156.0 198.089035 280.0 198.113159 164.0 199.59787 164.0 200.107635 160.0 200.941376 176.0 206.097534 144.0 206.394791 176.0 206.969925 224.0 209.103256 192.0 209.180557 272.0 209.243881 184.0 210.095047 292.0 210.119431 204.0 211.082733 128.0 212.103699 172.0 212.715851 184.0 213.110474 172.0 214.40863 160.0 216.99556 180.0 218.602249 200.0 220.7202 212.0 221.107727 200.0 222.096008 156.0 222.134109 108.0 225.105972 136.0 225.136017 140.0 226.110001 1712.0 227.118286 1380.0 227.202225 236.0 227.351334 164.0 228.12796 148.0 228.162323 160.0 228.285599 164.0 229.117401 152.0 232.169174 200.0 237.132523 188.0 238.113846 612.0 239.115067 384.0 239.15332 680.0 240.119522 136.0 240.259735 156.0 241.136673 148.0 241.98735 152.0 246.988678 108.0 249.500137 148.0 250.355972 160.0 252.558914 192.0 254.994995 240.0 255.149796 10916.0 255.284073 132.0 255.459167 164.0 256.121674 296.0 256.152954 2748.0 257.126434 460.0 257.151978 492.0 260.004395 128.0 260.672852 144.0 261.068268 160.0 261.608795 232.0 267.149048 2552.0 267.624176 184.0 268.154327 128.0 269.169708 152.0 271.290833 168.0 278.862061 216.0 282.442535 132.0 284.323883 164.0 284.458557 212.0 284.619507 148.0 284.668427 164.0 284.700165 124.0 284.750793 228.0 284.847565 144.0 284.943665 152.0 284.976227 176.0 285.012024 204.0 285.077454 280.0 285.124939 340.0 285.16095 107320.0 285.276581 344.0 285.483795 304.0 285.522583 148.0 285.581055 144.0 285.713104 484.0 285.769379 268.0 285.843323 100.0 285.876892 124.0 285.972504 120.0 286.008423 132.0 286.123871 220.0 286.16333 17172.0 286.271698 284.0 286.513733 172.0 286.55481 112.0 286.59433 116.0 286.642731 144.0 286.81897 260.0 287.166962 2868.0 287.502258 224.0 287.772949 140.0 287.908875 112.0 287.952911 164.0 288.010681 140.0 288.078827 112.0 288.169373 252.0 288.199554 172.0 288.228394 268.0 288.29071 116.0 288.69577 116.0 289.316162 104.0 290.002228 156.0 1207.865112 172.0 1257.821655 176.0 1279.264893 196.0 1349.985962 148.0 1362.167114 172.0 1369.345825 236.0 1383.153076 196.0 1401.787109 164.0 1416.587891 192.0 1454.343384 172.0 1496.60437 208.0 1518.047119 232.0 1666.2854 236.0 1720.965332 140.0 1856.832764 168.0 1924.872314 140.0 1945.508789 144.0 1957.263794 144.0 1958.197266 176.0 1965.064087 148.0 1987.662109 148.0 1988.345459 184.0 2002.543823 196.0 END IONS BEGIN IONS PEPMASS=862.52 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Eryped [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)N(C)C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077069 SCANS=1254 53.049114 228.0 53.696167 184.0 61.829292 176.0 67.131027 148.0 73.375282 156.0 75.017654 144.0 76.20488 148.0 78.457367 180.0 81.673531 180.0 97.027992 316.0 98.096443 1000.0 99.099411 260.0 101.022972 616.0 101.958969 176.0 102.025307 256.0 106.348175 144.0 115.070755 140.0 116.071312 276.0 116.107521 1056.0 117.073494 168.0 117.109589 184.0 117.135956 164.0 125.08577 168.0 127.074989 176.0 128.887253 144.0 129.018341 212.0 129.055176 4112.0 130.057709 440.0 139.617706 156.0 140.107147 700.0 152.35759 172.0 155.75177 212.0 158.119171 2096.0 159.121033 260.0 160.446411 196.0 199.271957 148.0 223.16951 148.0 226.948669 236.0 235.135559 156.0 241.106613 204.0 244.120117 184.0 245.124664 144.0 255.862488 156.0 272.15033 208.0 280.389893 176.0 285.999969 196.0 286.165894 10668.0 286.303558 164.0 286.922943 156.0 287.168121 1812.0 288.16925 388.0 289.175446 188.0 289.983246 144.0 290.182098 196.0 307.189789 176.0 318.15918 152.0 327.236664 228.0 347.230713 164.0 390.152191 156.0 399.099365 160.0 426.890747 220.0 466.764374 160.0 541.344849 148.0 571.097229 208.0 598.062622 172.0 668.397339 104.0 673.362488 144.0 686.419617 280.0 686.685364 152.0 687.397156 216.0 704.410706 228.0 712.160339 156.0 744.765076 224.0 753.803284 184.0 770.987427 152.0 778.332764 152.0 779.215881 184.0 783.878601 148.0 800.713013 196.0 819.138367 148.0 831.792847 160.0 837.681152 160.0 844.496277 240.0 854.405701 144.0 858.205566 108.0 858.339294 96.0 859.185608 104.0 859.467529 140.0 860.418518 120.0 861.033142 148.0 861.447876 140.0 861.827576 180.0 862.072998 164.0 862.279236 148.0 862.517395 16464.0 862.74408 108.0 862.80127 100.0 863.115112 144.0 863.418823 136.0 863.518066 7104.0 864.073303 164.0 864.519287 2984.0 864.751526 160.0 865.519409 644.0 866.529785 136.0 867.516235 140.0 867.784302 116.0 867.997986 96.0 868.329407 100.0 868.616577 148.0 886.530518 180.0 887.289185 164.0 1431.889038 180.0 1449.422607 168.0 1473.99292 176.0 1653.531372 164.0 1805.241943 180.0 END IONS BEGIN IONS PEPMASS=188.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H](Cc1ccccc1)N(C)CC#C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077070 SCANS=1045 49.636822 172.0 52.540054 172.0 52.934643 172.0 53.11871 144.0 53.27113 148.0 53.54604 236.0 54.895798 144.0 55.024166 200.0 59.96244 176.0 60.07346 156.0 60.122833 192.0 60.342175 184.0 60.747929 284.0 61.349751 140.0 63.018085 180.0 64.065186 168.0 71.310051 200.0 71.400841 240.0 71.931587 160.0 73.278122 192.0 78.88279 200.0 91.032295 156.0 91.054893 5256.0 91.121109 132.0 92.058609 248.0 94.207993 160.0 96.079453 144.0 96.648003 256.0 97.092674 212.0 98.255173 176.0 99.291664 176.0 101.953629 136.0 106.040497 188.0 110.059212 148.0 116.957207 176.0 117.96888 168.0 118.945831 220.0 119.085907 13564.0 119.954475 116.0 120.088806 1648.0 122.627106 156.0 125.616081 140.0 125.959846 176.0 127.027596 172.0 127.088165 168.0 128.934677 192.0 141.027542 192.0 141.98642 176.0 145.033493 160.0 145.11499 192.0 145.955353 148.0 148.113785 408.0 148.714233 164.0 150.493744 200.0 157.104538 140.0 162.451782 184.0 164.990768 156.0 167.00116 200.0 167.977386 204.0 177.644287 176.0 178.108505 228.0 185.943588 172.0 187.053223 208.0 187.905518 196.0 188.017395 156.0 188.036499 144.0 188.058334 176.0 188.144348 14532.0 188.281021 176.0 188.370407 124.0 189.055878 140.0 189.147095 1684.0 190.09996 148.0 190.150391 232.0 190.398514 116.0 190.588013 168.0 910.572937 164.0 1261.658081 152.0 1277.14502 156.0 1346.288818 144.0 1355.395996 204.0 1368.610107 148.0 1399.649902 224.0 1402.294556 148.0 1424.51001 236.0 1439.059937 160.0 1445.159424 208.0 1509.552856 148.0 1509.645752 148.0 1534.282593 268.0 1537.831787 196.0 1557.618164 204.0 1607.011108 192.0 1608.232056 180.0 1654.777588 140.0 1669.057739 208.0 1740.182129 176.0 1741.785889 172.0 1800.272461 216.0 1802.325195 152.0 1805.571289 156.0 1812.605957 168.0 1838.790161 144.0 1885.485474 188.0 1920.291504 176.0 1952.108154 168.0 1955.493896 204.0 1965.788574 208.0 1989.837524 152.0 1997.782593 208.0 1998.298584 180.0 1999.766846 184.0 2002.188477 140.0 END IONS BEGIN IONS PEPMASS=181.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Theophylline [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cn1c(=O)n(C)c2[nH]cnc2c1=O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077071 SCANS=968 49.460232 172.0 60.991642 156.0 69.885178 204.0 78.420227 144.0 80.09465 160.0 90.380104 176.0 92.634285 140.0 96.053963 484.0 97.969872 264.0 101.005211 156.0 105.93586 140.0 105.954292 240.0 120.986084 148.0 122.05677 312.0 124.051689 1064.0 125.053612 356.0 134.958267 220.0 137.350296 224.0 138.509674 148.0 140.951736 140.0 141.955887 444.0 156.961029 148.0 159.934784 164.0 159.968033 268.0 163.93132 160.0 166.078857 152.0 176.282867 160.0 179.98848 140.0 180.969757 172.0 181.072296 7668.0 181.097748 1364.0 181.131973 116.0 181.607559 148.0 181.967148 152.0 182.072083 1048.0 183.093811 184.0 1044.236206 160.0 1975.0625 180.0 1982.393066 180.0 END IONS BEGIN IONS PEPMASS=365.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Bumetanide aka 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O INCHI= INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077072 SCANS=1529 45.150726 140.0 47.502266 140.0 49.785618 160.0 52.182934 148.0 53.627682 192.0 53.739967 168.0 54.566021 204.0 54.617493 160.0 56.313179 160.0 57.289692 148.0 58.324745 156.0 65.669823 172.0 66.029991 148.0 68.098289 168.0 72.339043 208.0 74.456779 208.0 76.274445 232.0 78.824547 176.0 81.475845 148.0 83.006424 164.0 84.063309 148.0 84.974525 160.0 85.117691 148.0 87.012093 188.0 88.445648 176.0 89.608078 144.0 91.930901 152.0 99.131187 152.0 99.3116 156.0 102.607193 164.0 102.740303 188.0 105.913567 188.0 108.043762 124.0 110.022636 156.0 112.922462 180.0 114.178009 140.0 114.350334 148.0 115.062302 208.0 118.840981 164.0 125.023537 144.0 127.047905 144.0 128.048172 160.0 128.783432 208.0 129.074783 392.0 132.042694 160.0 137.391403 164.0 137.481262 220.0 139.056427 476.0 140.032013 172.0 141.072647 304.0 141.73291 180.0 141.934067 152.0 142.07431 180.0 144.09079 216.0 145.064789 208.0 150.062042 160.0 151.484375 180.0 152.033417 328.0 152.063873 260.0 153.036499 156.0 153.069839 148.0 154.077286 176.0 154.423355 176.0 155.394394 208.0 156.080215 4096.0 157.083817 476.0 160.071106 148.0 164.03363 144.0 164.107574 160.0 164.725159 140.0 166.064423 300.0 166.086929 344.0 166.687683 232.0 167.071945 140.0 168.059509 332.0 168.087112 316.0 168.710938 140.0 169.064728 276.0 170.064636 276.0 170.097244 300.0 171.037796 200.0 171.075638 368.0 171.103134 200.0 172.038788 176.0 172.36264 184.0 174.212341 196.0 176.0112 160.0 179.250015 224.0 180.084686 156.0 181.046967 124.0 182.060455 464.0 183.068649 1992.0 183.131943 192.0 184.00563 140.0 184.075363 5832.0 184.143341 152.0 185.011322 148.0 185.080246 884.0 186.050766 188.0 190.091904 192.0 190.253845 156.0 192.332153 176.0 193.091888 148.0 193.742447 184.0 194.058563 120.0 195.065872 312.0 196.0755 3356.0 197.08049 556.0 197.276703 144.0 198.093109 152.0 200.068787 196.0 200.724472 160.0 206.07782 188.0 208.013779 144.0 208.099899 196.0 208.125748 172.0 209.082184 376.0 210.063416 160.0 210.088852 140.0 210.129333 160.0 211.097977 168.0 212.083817 180.0 212.145035 1356.0 213.079163 180.0 213.145157 432.0 214.085907 176.0 215.082672 176.0 216.016403 124.0 222.056763 124.0 222.092773 172.0 222.112442 240.0 224.068497 156.0 225.056641 156.0 226.904724 184.0 226.952698 216.0 227.05481 480.0 228.067719 204.0 229.026184 124.0 229.077789 176.0 230.085892 176.0 236.72847 140.0 238.121902 1976.0 239.130081 660.0 240.015274 128.0 240.063751 1332.0 240.138763 13680.0 240.428436 124.0 241.066193 268.0 241.141708 1944.0 241.191071 148.0 241.532791 176.0 242.082169 824.0 242.142395 200.0 242.845428 116.0 243.084061 432.0 246.019974 160.0 247.880936 164.0 248.117126 180.0 253.975113 160.0 254.041718 176.0 256.098419 120.0 256.130615 180.0 257.1409 148.0 265.947113 168.0 266.116302 960.0 267.119812 584.0 272.685211 156.0 274.080505 160.0 275.849487 180.0 283.121918 720.0 283.350647 176.0 284.129303 15856.0 284.736542 96.0 285.133667 2768.0 285.187317 192.0 285.874695 100.0 286.132812 388.0 287.140228 148.0 287.972595 212.0 292.029541 1968.0 293.031189 676.0 294.04129 260.0 295.211548 160.0 309.054596 292.0 310.025574 164.0 312.70874 148.0 315.930328 148.0 321.054749 188.0 322.06778 172.0 323.049286 168.0 334.575531 160.0 348.091614 2624.0 349.095703 336.0 350.08844 284.0 351.083832 204.0 363.096069 164.0 363.171936 164.0 363.231201 128.0 363.475433 164.0 364.119476 188.0 364.641266 148.0 364.967712 128.0 365.031586 172.0 365.117462 19044.0 366.118927 3084.0 367.118317 864.0 368.116211 260.0 368.566345 144.0 368.63678 132.0 371.000488 152.0 1691.404907 208.0 1721.298096 180.0 1845.591675 152.0 1853.989136 188.0 END IONS BEGIN IONS PEPMASS=516.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Glyburide [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077073 SCANS=2013 206.063248 184.0 222.904816 148.0 226.952103 172.0 244.965607 140.0 388.996979 160.0 391.048798 1428.0 392.054016 312.0 393.048615 252.0 394.049835 324.0 397.040375 148.0 407.255554 140.0 417.028625 992.0 417.078217 172.0 418.024017 148.0 419.021362 188.0 431.814514 192.0 434.158661 188.0 458.429565 144.0 472.807739 140.0 516.132141 4700.0 517.137878 1376.0 517.24939 112.0 518.129028 2080.0 519.132446 628.0 520.128967 132.0 563.965759 140.0 END IONS BEGIN IONS PEPMASS=494.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Glyburide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077074 SCANS=2024 57.47057 172.0 72.849426 236.0 73.761093 152.0 76.643341 180.0 77.3209 176.0 94.573753 124.0 95.85331 148.0 99.40477 172.0 101.026604 196.0 103.059509 168.0 105.070297 144.0 107.053345 168.0 108.048225 144.0 118.066208 152.0 119.050079 172.0 124.108261 172.0 130.528366 160.0 138.988159 140.0 139.008255 196.0 141.029953 160.0 146.068436 152.0 154.232864 272.0 155.756729 148.0 161.148026 232.0 162.05127 172.0 165.23378 184.0 166.030762 280.0 167.017426 276.0 167.918106 156.0 168.027252 200.0 168.917694 164.0 169.005661 9544.0 170.009323 832.0 171.002701 4548.0 172.006958 556.0 179.082047 164.0 179.884644 152.0 183.878632 160.0 184.040604 196.0 187.036255 160.0 189.042236 140.0 197.097702 148.0 198.031158 596.0 200.026917 140.0 204.037048 156.0 208.092575 296.0 209.057617 156.0 210.024979 176.0 210.104767 316.0 217.353546 176.0 219.058762 140.0 225.085419 168.0 228.033234 180.0 243.864273 196.0 244.035019 160.0 245.039215 292.0 246.004852 152.0 247.996719 236.0 248.087616 168.0 250.76886 204.0 250.847672 144.0 259.051178 1332.0 260.058411 532.0 261.047638 400.0 262.063599 556.0 263.098328 152.0 264.061249 172.0 268.26944 140.0 271.045258 124.0 273.474396 140.0 288.076202 736.0 289.094116 172.0 290.08078 192.0 292.032806 204.0 292.805389 172.0 296.776184 168.0 303.064911 292.0 304.074341 1024.0 305.079712 256.0 306.072723 484.0 317.836212 156.0 319.328247 156.0 322.061981 168.0 330.061829 148.0 342.488708 236.0 344.107605 140.0 347.479248 176.0 352.039429 532.0 354.028381 232.0 358.604279 184.0 364.926117 160.0 368.084808 180.0 368.708954 96.0 368.739838 256.0 368.856934 156.0 368.897003 144.0 369.068298 25412.0 369.476044 152.0 369.72345 104.0 370.07077 4884.0 371.065857 7400.0 371.341492 156.0 371.458344 96.0 371.761444 112.0 371.889191 132.0 371.985291 132.0 372.068237 1516.0 372.45694 144.0 372.505951 108.0 373.054779 276.0 378.865784 140.0 387.49527 144.0 395.048004 2160.0 395.224182 140.0 396.051941 812.0 397.039124 540.0 398.043793 144.0 408.992828 176.0 412.077728 160.0 421.941742 172.0 434.155701 120.0 435.474487 228.0 437.774323 168.0 449.828522 152.0 494.14624 380.0 495.163361 144.0 496.141998 156.0 496.373352 168.0 500.866486 148.0 625.620178 184.0 650.423645 148.0 697.040344 172.0 1786.340942 160.0 1787.762817 160.0 1791.214722 148.0 1807.060547 168.0 1847.258179 228.0 1865.454834 184.0 1874.431396 160.0 1924.54187 148.0 1980.64209 224.0 END IONS BEGIN IONS PEPMASS=387.255 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Medroxyprogesterone 17-acetate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H]/1C[C@H]2[C@@H]3CC[C@](OC(=O)C)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]\4(C)CCC(=O)\C=C14 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077075 SCANS=2354 56.511898 184.0 62.897469 140.0 81.233353 196.0 85.798302 148.0 91.051208 144.0 95.08699 404.0 97.066978 908.0 105.067108 152.0 106.085503 176.0 106.798035 180.0 107.04705 164.0 107.087051 340.0 107.661583 152.0 108.825317 140.0 109.065048 328.0 109.107872 208.0 111.079231 148.0 115.053551 144.0 116.851662 172.0 117.073608 144.0 118.967438 160.0 119.088516 416.0 121.060562 180.0 121.099396 128.0 123.080002 3172.0 124.081291 192.0 124.114777 148.0 129.901382 196.0 131.083145 372.0 133.098236 244.0 134.113419 216.0 135.078598 160.0 136.474716 144.0 137.097565 984.0 137.791565 144.0 138.101242 180.0 138.142242 140.0 141.226044 164.0 143.087891 448.0 144.100494 160.0 145.102203 764.0 146.104294 180.0 147.092377 156.0 147.11763 536.0 148.125687 172.0 149.134079 132.0 153.095322 188.0 155.086624 160.0 157.10141 364.0 157.125717 204.0 159.077713 184.0 159.116776 472.0 160.131882 192.0 161.132278 328.0 162.134827 168.0 163.113174 156.0 163.676666 140.0 164.023148 152.0 166.125107 156.0 167.54158 168.0 169.10437 392.0 170.1147 156.0 171.11528 552.0 171.159256 160.0 172.12323 156.0 173.132004 496.0 174.109604 228.0 174.135941 124.0 174.97995 140.0 175.112961 268.0 175.149292 892.0 176.151291 324.0 177.126923 148.0 182.905426 212.0 183.120438 168.0 185.132507 132.0 186.141602 228.0 187.109482 336.0 187.151382 304.0 188.118225 156.0 189.006454 152.0 189.127838 148.0 189.166626 164.0 190.136414 116.0 191.141998 280.0 195.118607 164.0 196.126312 172.0 197.131897 280.0 198.13829 320.0 199.149429 368.0 202.227051 140.0 203.13913 320.0 205.155991 624.0 206.107452 188.0 207.130219 144.0 209.143051 240.0 210.151672 168.0 211.147385 464.0 213.129944 268.0 213.167221 148.0 213.994919 148.0 214.136475 856.0 214.172562 140.0 215.138168 636.0 215.17424 196.0 216.148621 152.0 217.155334 236.0 218.16098 160.0 221.128357 144.0 222.138733 140.0 223.149673 176.0 225.121002 148.0 225.166473 452.0 227.145721 136.0 227.181808 156.0 228.174255 176.0 229.164169 132.0 229.18718 116.0 231.180328 124.0 234.13533 156.0 237.165573 256.0 238.172562 240.0 239.177628 152.0 239.362747 156.0 240.140228 212.0 240.18869 208.0 243.171402 200.0 243.205551 192.0 244.165588 188.0 246.19751 148.0 249.162796 324.0 251.1754 248.0 254.298279 180.0 257.152466 428.0 257.194702 148.0 258.159424 308.0 263.182007 152.0 265.189941 160.0 266.209839 260.0 267.174927 152.0 267.21228 1124.0 268.177856 156.0 268.212311 360.0 269.196655 356.0 270.097778 168.0 270.78183 196.0 273.312836 172.0 281.194061 148.0 281.600677 144.0 282.439606 168.0 283.20163 592.0 284.213135 328.0 285.220551 3828.0 286.224152 1052.0 287.135071 172.0 287.226929 120.0 290.785583 148.0 291.210236 280.0 292.205994 152.0 294.226959 152.0 299.239319 160.0 303.1875 180.0 303.225983 276.0 309.220795 1724.0 309.261536 156.0 310.225555 460.0 311.221191 164.0 312.1875 152.0 317.174377 124.0 320.356567 152.0 326.667694 144.0 327.232788 14104.0 327.312958 128.0 327.430756 140.0 328.235352 2836.0 329.239594 440.0 330.242798 144.0 331.237671 164.0 334.025452 176.0 341.182007 172.0 345.237885 196.0 347.208069 188.0 359.810974 152.0 366.410004 160.0 370.24884 148.0 383.68045 160.0 384.167908 144.0 384.901672 148.0 386.282623 148.0 386.399658 180.0 387.253387 17872.0 387.476715 108.0 387.835785 184.0 387.896332 152.0 388.257294 4356.0 388.898712 216.0 389.157806 196.0 389.204254 176.0 389.262482 536.0 389.327393 136.0 390.267883 272.0 391.276917 236.0 428.27951 120.0 1665.025757 220.0 1679.333618 224.0 1733.537598 148.0 1964.94873 168.0 END IONS BEGIN IONS PEPMASS=334.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003017_G2_H11_2_BB1_01_15712.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=1156-19-0 [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077076 SCANS=1409 77.915253 224.0 81.500862 176.0 93.951172 188.0 126.5009 180.0 137.103455 544.0 140.895111 156.0 164.255203 216.0 190.124512 152.0 193.490097 156.0 194.026428 928.0 195.035233 156.0 220.003265 1544.0 221.010925 412.0 221.922272 160.0 221.99852 308.0 238.011978 280.0 244.526505 220.0 261.962952 168.0 294.220184 148.0 327.293976 192.0 327.319733 132.0 332.216461 192.0 333.203064 304.0 333.782104 152.0 334.119904 11728.0 334.4039 140.0 334.558533 132.0 334.979218 196.0 335.124023 1912.0 335.171417 184.0 335.216034 200.0 336.020569 104.0 336.120758 500.0 352.120331 232.0 352.969025 156.0 1932.091309 144.0 1995.380005 180.0 END IONS BEGIN IONS PEPMASS=260.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Primaquine Diphosphate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1cc(NC(C)CCCN)c2ncccc2c1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077077 SCANS=1105 48.923492 156.0 49.469536 120.0 55.236206 152.0 57.943027 196.0 62.346043 164.0 63.606445 160.0 66.351395 176.0 67.453514 140.0 71.711548 176.0 72.040588 176.0 72.402557 196.0 73.521202 176.0 76.637344 152.0 77.402405 196.0 78.380814 160.0 82.036507 188.0 82.083382 180.0 83.448898 144.0 83.931152 208.0 86.098404 152.0 86.692245 180.0 89.601616 184.0 90.652176 168.0 91.155045 188.0 97.031181 140.0 99.733727 152.0 101.626923 164.0 104.913528 160.0 106.528168 244.0 107.085136 548.0 108.090981 168.0 111.963531 148.0 112.74411 156.0 116.045708 172.0 117.912041 164.0 121.098724 184.0 121.305458 140.0 126.97316 152.0 129.155655 212.0 131.063019 160.0 132.068558 1536.0 138.446075 160.0 140.450882 240.0 142.125839 208.0 143.047974 192.0 144.068695 408.0 145.0784 544.0 145.150818 128.0 146.469864 180.0 147.005096 152.0 149.039139 168.0 151.69693 188.0 155.846069 196.0 155.965561 240.0 156.95578 192.0 157.0755 172.0 159.054794 144.0 159.914413 176.0 160.063065 1256.0 161.064178 328.0 161.107117 148.0 161.326981 164.0 163.009918 200.0 163.109039 140.0 163.148376 7260.0 163.248871 188.0 163.312454 168.0 164.152527 1416.0 165.146332 140.0 169.196732 192.0 170.083298 168.0 172.063766 456.0 173.070938 172.0 173.411499 160.0 174.078491 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260.114288 320.0 260.175934 8824.0 261.100677 160.0 261.180481 1644.0 262.186584 148.0 263.125397 196.0 384.368286 160.0 1450.926514 156.0 1462.967773 172.0 1635.867432 172.0 1637.824097 148.0 1676.478882 212.0 1732.293823 148.0 1829.395142 168.0 1853.480103 176.0 1901.601562 232.0 1994.900513 148.0 2002.90918 184.0 END IONS BEGIN IONS PEPMASS=406.195 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Clomid [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077078 SCANS=1717 48.361259 200.0 49.607979 200.0 53.144012 152.0 71.61882 180.0 75.921104 160.0 87.139359 144.0 87.213692 176.0 95.402893 152.0 98.09465 292.0 100.112564 4904.0 100.434525 196.0 101.057808 148.0 101.116852 740.0 101.658943 140.0 102.010429 148.0 103.049927 176.0 115.262215 144.0 117.672173 144.0 121.671715 140.0 140.797714 212.0 148.978271 152.0 152.674011 140.0 163.096191 144.0 165.070389 300.0 169.064575 144.0 174.761139 152.0 178.076065 812.0 178.182388 168.0 179.08313 280.0 180.105728 188.0 191.086227 312.0 199.029053 520.0 200.036453 144.0 201.0298 196.0 202.362701 180.0 203.089783 296.0 207.069885 200.0 208.085419 160.0 213.042099 280.0 215.087982 152.0 215.777405 144.0 219.080231 108.0 220.085159 192.0 221.092087 128.0 228.091476 156.0 228.34259 224.0 240.096191 144.0 241.102448 720.0 242.110153 204.0 243.115585 160.0 244.122101 188.0 250.056885 140.0 250.576462 216.0 252.095108 136.0 253.102005 704.0 254.108887 748.0 255.079773 188.0 255.113541 216.0 256.118652 132.0 256.993774 144.0 257.584381 160.0 260.949341 172.0 262.475525 224.0 263.821869 140.0 265.098297 240.0 266.021484 144.0 269.096222 316.0 269.130341 188.0 270.10257 184.0 270.14151 120.0 272.11145 148.0 274.960754 172.0 276.361847 156.0 277.099121 148.0 277.424957 156.0 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1642.982056 148.0 1647.50293 156.0 1653.146484 184.0 1658.272949 188.0 1675.459106 224.0 1723.75415 180.0 1766.280396 168.0 1774.369873 172.0 1827.121582 148.0 1833.20105 144.0 1848.572021 152.0 1855.278564 140.0 1860.279907 180.0 1883.909912 188.0 1895.096313 180.0 1903.631714 156.0 1906.063965 140.0 1908.949829 152.0 1912.786743 144.0 1913.622437 172.0 1915.642944 140.0 1921.868896 132.0 1922.600708 144.0 1922.810181 160.0 1940.462524 204.0 1946.244507 156.0 1952.633179 168.0 1953.169678 176.0 1957.684692 184.0 1962.003418 120.0 1966.39502 192.0 1973.594604 144.0 1977.256836 152.0 1984.121704 184.0 1999.657715 216.0 2002.28418 164.0 2002.649292 140.0 END IONS BEGIN IONS PEPMASS=237.104 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=298-46-4 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NC(=O)N1c2ccccc2/C=C\c3ccccc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077080 SCANS=1223 45.153927 220.0 46.093632 148.0 47.526142 152.0 48.213291 192.0 55.790802 188.0 58.328461 180.0 59.026733 176.0 60.593662 192.0 63.533424 164.0 65.44014 224.0 66.268715 224.0 70.105949 152.0 71.297501 160.0 71.45388 160.0 73.779099 164.0 74.705154 188.0 76.38662 140.0 76.630341 164.0 83.083565 176.0 84.352852 148.0 84.464394 156.0 85.171936 168.0 86.545876 184.0 87.016815 180.0 89.257141 152.0 92.273872 160.0 92.495781 164.0 95.263016 156.0 95.344627 168.0 95.836945 160.0 96.344208 144.0 96.805809 184.0 98.285995 224.0 102.909004 196.0 104.929802 224.0 106.45829 200.0 108.810158 148.0 109.984253 176.0 111.49855 140.0 111.540581 148.0 115.893486 176.0 116.047806 148.0 118.849663 144.0 124.59362 164.0 124.83461 208.0 125.546288 256.0 127.05162 148.0 128.430557 244.0 129.237045 140.0 133.226974 212.0 134.223572 176.0 136.302216 192.0 139.050873 180.0 139.727631 288.0 141.112381 144.0 144.197586 164.0 145.89949 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37136.0 194.155807 136.0 194.221756 196.0 194.276947 168.0 194.439224 124.0 195.100281 4188.0 195.285278 148.0 195.919586 220.0 196.100708 328.0 196.471176 112.0 196.502609 168.0 196.562805 128.0 196.588699 100.0 197.021896 140.0 197.25383 148.0 197.571411 136.0 198.132538 192.0 200.09285 156.0 212.071381 144.0 216.895782 220.0 216.933884 176.0 218.384445 164.0 220.074615 984.0 221.8927 128.0 222.952286 184.0 235.124664 156.0 236.65773 168.0 236.993423 140.0 237.054306 144.0 237.102798 27240.0 237.44606 124.0 237.607376 160.0 238.058792 100.0 238.105667 2920.0 239.107391 540.0 239.881729 108.0 293.736084 144.0 1501.671387 156.0 1522.723267 184.0 1537.24231 140.0 1622.37085 144.0 1648.319458 160.0 1798.142334 160.0 1844.792358 140.0 1923.814697 200.0 1976.646973 140.0 END IONS BEGIN IONS PEPMASS=353.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Griseofulvin M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077081 SCANS=1388 46.929787 208.0 47.560455 140.0 48.006382 172.0 53.999165 164.0 57.552792 180.0 58.369518 208.0 59.63076 180.0 69.543816 372.0 70.732277 164.0 71.534668 140.0 75.578163 152.0 78.183563 152.0 83.272354 228.0 87.981216 240.0 88.727676 152.0 89.56768 188.0 91.560066 232.0 92.53791 168.0 96.653137 232.0 99.043198 148.0 102.02858 152.0 104.695488 212.0 104.791222 212.0 105.248108 204.0 107.051064 188.0 109.06295 164.0 113.13327 220.0 116.883362 148.0 117.102951 188.0 118.128235 140.0 119.049385 140.0 119.436249 208.0 122.034027 616.0 123.038948 156.0 126.26989 144.0 127.116707 176.0 127.386124 200.0 128.63591 252.0 129.010986 216.0 129.99617 152.0 131.00795 152.0 133.02858 244.0 135.044434 168.0 136.058365 204.0 137.058472 480.0 141.992966 148.0 142.998917 156.0 148.052109 164.0 150.031647 656.0 150.066238 232.0 151.031921 160.0 154.101334 260.0 155.024277 192.0 156.310593 156.0 156.96756 272.0 156.984604 188.0 159.127563 160.0 159.637634 164.0 159.881653 184.0 160.010025 204.0 161.150024 156.0 161.369919 140.0 163.070862 152.0 163.808762 228.0 164.911072 152.0 165.010696 164.0 165.055313 19756.0 166.059235 1528.0 167.055328 188.0 167.224548 168.0 167.422073 104.0 168.044006 160.0 169.033264 252.0 169.87825 196.0 170.975571 136.0 171.026779 252.0 171.993347 700.0 173.989807 256.0 174.025299 180.0 175.011276 316.0 181.025848 164.0 182.009964 148.0 183.065002 276.0 184.994873 132.0 185.016205 156.0 186.301651 248.0 187.008636 184.0 187.984299 184.0 189.219772 224.0 189.60051 144.0 190.060944 216.0 190.80278 204.0 192.961502 148.0 193.207642 180.0 194.901672 164.0 197.036057 272.0 197.547485 172.0 198.040131 156.0 199.044403 196.0 199.988327 1296.0 200.987213 460.0 201.988403 592.0 202.09993 136.0 202.989029 140.0 208.068588 164.0 210.014664 136.0 212.016739 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351.696075 140.0 352.013397 164.0 352.977478 140.0 353.078918 34872.0 353.312622 120.0 353.521942 96.0 353.893372 176.0 353.95932 104.0 354.080536 7088.0 354.920868 156.0 355.014435 204.0 355.076782 6244.0 355.238892 140.0 355.308228 192.0 355.378448 144.0 355.692047 108.0 356.077576 996.0 357.072418 144.0 357.874176 144.0 537.330261 140.0 1474.500366 148.0 1626.405884 140.0 1657.317505 144.0 1687.023804 140.0 1756.29126 156.0 1803.987671 140.0 1863.724731 196.0 1908.898682 144.0 1937.264648 164.0 1948.950928 156.0 2001.36792 188.0 END IONS BEGIN IONS PEPMASS=353.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Griseofulvin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COC1=CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077082 SCANS=1398 45.234211 176.0 48.827469 164.0 51.661503 144.0 52.337498 148.0 53.91267 176.0 56.505177 148.0 57.495426 148.0 58.31023 148.0 58.967117 156.0 61.361439 176.0 62.157581 152.0 63.425598 244.0 64.455299 196.0 68.9608 152.0 70.581703 180.0 71.69973 188.0 71.797516 148.0 73.379608 144.0 78.708878 156.0 79.677719 172.0 81.681732 160.0 84.301682 160.0 85.239853 108.0 86.566254 220.0 88.840195 156.0 89.195107 160.0 93.013344 152.0 93.04406 184.0 94.000664 176.0 96.084572 148.0 99.043297 356.0 100.008179 172.0 101.775429 192.0 107.047813 448.0 109.03035 156.0 109.777718 168.0 111.366196 148.0 114.935577 176.0 114.993202 148.0 115.471779 192.0 115.889214 216.0 115.955643 176.0 116.180786 148.0 119.045036 148.0 119.399269 180.0 120.227119 184.0 122.035179 236.0 124.733635 180.0 124.980492 164.0 125.058281 172.0 126.598869 168.0 126.988823 196.0 128.974731 276.0 130.134613 152.0 130.668732 148.0 130.969147 148.0 133.066238 192.0 134.030579 148.0 135.038788 168.0 135.559677 172.0 137.06546 164.0 139.07811 232.0 139.513626 148.0 141.067154 156.0 147.04126 156.0 147.079865 196.0 150.030899 1132.0 151.038193 156.0 154.018417 200.0 156.966995 188.0 157.003113 140.0 158.744385 164.0 158.979462 200.0 159.022125 220.0 161.064682 224.0 162.068481 336.0 162.144501 220.0 165.003082 172.0 165.055054 29244.0 165.384918 120.0 166.058548 1592.0 167.0569 668.0 168.007889 176.0 169.045471 256.0 170.065079 232.0 170.868042 196.0 170.978333 416.0 171.672897 152.0 171.842438 208.0 171.990967 604.0 172.181793 208.0 173.038696 136.0 173.092529 120.0 173.178253 188.0 173.990189 324.0 175.008636 204.0 175.432816 164.0 178.060303 152.0 182.013916 168.0 182.983276 288.0 183.460129 196.0 184.718521 184.0 186.038223 156.0 187.018265 340.0 187.310867 152.0 188.022491 168.0 188.932404 164.0 188.989853 156.0 189.030899 144.0 190.062668 104.0 192.003311 148.0 193.012665 204.0 193.089203 148.0 193.390259 176.0 193.642212 204.0 195.01918 220.0 197.033997 456.0 197.295792 152.0 198.051331 160.0 199.510498 144.0 199.988373 2016.0 200.990417 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244.932846 128.0 250.03067 100.0 250.652222 140.0 251.008408 156.0 252.022461 196.0 252.729889 164.0 253.029602 548.0 254.029572 308.0 255.027405 232.0 257.061523 188.0 258.094971 156.0 259.0495 116.0 260.022797 212.0 260.86911 196.0 261.036285 408.0 263.016022 220.0 264.01358 448.0 264.04834 172.0 265.024872 144.0 265.061005 452.0 266.009644 428.0 267.021301 180.0 267.061432 248.0 268.013489 292.0 269.026306 188.0 269.052429 144.0 270.02829 948.0 271.016815 280.0 272.026733 452.0 273.02771 116.0 273.132294 156.0 277.027679 464.0 277.100342 148.0 278.033203 780.0 278.998688 220.0 279.046173 256.0 280.031403 172.0 281.026062 164.0 281.048645 240.0 283.036896 136.0 284.056488 172.0 284.171387 104.0 285.052673 13644.0 286.057678 1724.0 286.261749 164.0 287.050323 4360.0 287.78009 180.0 288.052429 764.0 288.792328 112.0 289.020569 144.0 290.067047 172.0 290.999969 160.0 293.056976 624.0 293.875977 156.0 294.019318 188.0 294.054138 116.0 295.061554 404.0 298.620514 176.0 298.926697 196.0 303.041168 156.0 303.250519 180.0 304.628052 140.0 305.015594 128.0 306.0289 428.0 307.975494 156.0 308.026062 212.0 310.06073 176.0 311.029694 488.0 311.069763 884.0 312.020569 184.0 312.065521 240.0 313.020416 172.0 313.064301 380.0 313.096771 176.0 317.013916 180.0 320.036774 184.0 321.052094 1856.0 322.054138 872.0 322.809326 156.0 323.046478 836.0 323.532074 212.0 324.059021 208.0 325.084045 148.0 325.518402 216.0 331.394287 208.0 335.069489 332.0 336.223785 148.0 346.260284 160.0 348.407959 180.0 349.534515 180.0 350.970642 116.0 351.550201 96.0 352.013092 156.0 352.170258 196.0 352.295135 172.0 352.320801 252.0 352.652222 224.0 352.699799 116.0 352.855347 144.0 352.995422 236.0 353.026825 144.0 353.080292 66840.0 353.192657 172.0 353.461975 152.0 353.647949 144.0 353.880463 192.0 353.955597 220.0 354.009644 192.0 354.081879 9360.0 354.155975 164.0 354.186584 204.0 354.271667 188.0 354.582825 160.0 354.981262 180.0 355.076508 17420.0 355.145752 148.0 355.230743 152.0 355.278076 312.0 355.455902 116.0 355.558563 144.0 355.618317 96.0 356.078735 1928.0 356.176208 120.0 356.3078 112.0 356.37558 300.0 356.442719 144.0 356.630066 108.0 358.424072 292.0 359.411987 140.0 362.577118 152.0 372.670471 148.0 459.292511 180.0 613.239258 168.0 837.881592 140.0 841.191772 168.0 1426.007446 184.0 1473.018066 224.0 1691.391968 180.0 1700.613037 160.0 1752.031494 144.0 1759.579102 228.0 1770.968506 212.0 1904.71814 188.0 1912.909424 156.0 1944.568726 140.0 END IONS BEGIN IONS PEPMASS=445.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=MITOXANTRONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077083 SCANS=1035 47.663456 140.0 69.951057 176.0 88.074669 168.0 102.342445 164.0 109.146767 176.0 111.166748 188.0 125.577522 204.0 132.786285 180.0 138.839752 144.0 145.071274 144.0 159.087387 176.0 161.326065 244.0 162.948883 148.0 163.037827 184.0 169.036209 168.0 182.06366 204.0 186.780075 168.0 189.710144 156.0 198.94548 152.0 200.447754 144.0 206.194534 184.0 212.155869 148.0 212.936417 160.0 212.997406 172.0 213.791138 164.0 217.547012 196.0 219.141022 164.0 219.760178 144.0 223.103897 176.0 223.621475 212.0 232.578766 144.0 238.046783 168.0 241.057938 176.0 241.098068 136.0 244.442642 144.0 248.388596 152.0 250.085358 152.0 252.062012 144.0 253.055527 160.0 255.073212 112.0 256.059906 284.0 256.091766 168.0 259.802948 160.0 261.068451 148.0 263.088776 116.0 264.06488 224.0 265.067749 268.0 266.081909 172.0 267.048431 144.0 267.072937 448.0 268.061768 184.0 269.057465 860.0 269.10141 160.0 270.071106 252.0 271.070068 236.0 272.076843 132.0 274.110077 200.0 275.084839 116.0 276.58374 224.0 278.075562 136.0 279.076599 676.0 280.069977 296.0 281.072876 984.0 281.661255 164.0 282.075195 236.0 283.07309 2780.0 283.976929 124.0 284.077881 2140.0 285.050262 136.0 285.081573 348.0 286.084381 156.0 287.079437 160.0 288.059143 192.0 288.087982 168.0 290.514679 252.0 292.012634 192.0 293.09494 172.0 293.869171 164.0 294.090698 264.0 295.07074 1272.0 295.526276 168.0 295.963409 100.0 296.076477 1172.0 297.088135 4408.0 298.038452 112.0 298.092926 1088.0 299.096405 256.0 299.529205 200.0 303.059906 180.0 305.092102 1168.0 306.093842 420.0 306.130249 180.0 307.109894 224.0 307.954559 152.0 309.081146 284.0 309.234192 140.0 310.097015 240.0 311.098419 548.0 312.108826 148.0 313.156403 180.0 318.024689 164.0 322.096222 444.0 323.102386 2740.0 324.101654 504.0 324.510132 184.0 327.968414 148.0 328.111176 152.0 329.104797 176.0 337.344696 152.0 338.113861 300.0 339.113556 112.0 340.125763 144.0 341.057953 292.0 341.117371 168.0 342.122772 280.0 342.345642 212.0 343.114441 148.0 345.157501 280.0 355.040863 160.0 356.122559 1008.0 357.133972 196.0 357.953522 148.0 358.075256 108.0 358.140472 13740.0 358.215118 112.0 358.584808 104.0 358.690765 120.0 359.143677 3172.0 359.205719 196.0 360.147217 308.0 360.269012 168.0 361.14563 128.0 361.552582 104.0 363.756714 160.0 368.118866 280.0 369.121094 164.0 370.142944 128.0 371.147034 588.0 371.560913 180.0 372.152618 380.0 373.521637 96.0 377.059601 176.0 378.467712 204.0 384.154541 2300.0 385.158447 432.0 386.170105 336.0 387.327698 156.0 393.606262 164.0 393.991577 164.0 396.575531 140.0 402.172089 120.0 404.59024 144.0 409.754944 172.0 414.198669 196.0 419.081848 160.0 420.717285 156.0 422.004211 152.0 427.194824 192.0 428.193237 480.0 428.666138 248.0 430.790955 180.0 438.929871 148.0 440.006317 148.0 442.149811 116.0 442.19458 116.0 442.443909 152.0 443.174683 120.0 443.631409 132.0 443.934113 168.0 444.030304 172.0 444.198395 212.0 444.556152 172.0 444.624634 108.0 444.732422 204.0 444.798615 120.0 445.046509 108.0 445.130432 260.0 445.209351 100780.0 445.382446 252.0 445.778351 100.0 445.975128 188.0 446.122833 132.0 446.212219 21320.0 446.655487 160.0 446.708374 116.0 446.765198 116.0 446.934082 116.0 447.213959 4796.0 447.733032 100.0 448.22406 512.0 448.340302 120.0 448.417206 100.0 448.475006 120.0 448.631836 164.0 448.734497 180.0 448.845886 136.0 449.033173 184.0 449.12384 112.0 449.225006 216.0 449.926971 148.0 449.978668 96.0 591.551025 144.0 620.947205 148.0 636.99469 168.0 875.411865 140.0 1624.568237 224.0 1656.766602 184.0 END IONS BEGIN IONS PEPMASS=223.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=MITOXANTRONE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077084 SCANS=1037 49.622025 216.0 54.656384 212.0 59.859982 140.0 60.872864 156.0 64.196701 144.0 65.490074 148.0 66.262238 184.0 66.305992 212.0 66.695526 180.0 67.433884 148.0 67.44696 212.0 67.698921 180.0 68.866623 192.0 71.770531 208.0 73.81501 192.0 74.567604 152.0 76.164131 148.0 83.736137 144.0 86.31089 236.0 86.905464 168.0 87.904686 244.0 88.076233 492.0 88.834572 144.0 89.05043 144.0 89.980675 204.0 93.034462 180.0 98.726524 160.0 100.067902 192.0 100.614174 164.0 104.416672 212.0 105.068077 176.0 105.452385 224.0 107.487572 188.0 107.532967 236.0 111.055557 160.0 112.151016 224.0 116.049965 176.0 119.055893 272.0 120.825829 212.0 121.041954 256.0 121.204605 172.0 122.864601 164.0 125.053932 180.0 125.557449 144.0 125.573059 208.0 129.54335 232.0 130.0466 532.0 130.36824 208.0 130.543625 244.0 131.32251 164.0 132.8918 140.0 133.040985 256.0 133.073212 464.0 134.04332 200.0 134.089874 140.0 135.034164 152.0 135.054977 156.0 135.087357 168.0 135.573578 176.0 137.024002 172.0 137.781754 164.0 139.048294 340.0 139.546539 192.0 139.565353 148.0 139.612381 180.0 139.715881 224.0 140.043076 224.0 141.068649 176.0 142.054367 188.0 144.044617 5296.0 144.546204 1376.0 144.589828 228.0 144.879562 200.0 145.040771 280.0 145.457489 144.0 147.050903 296.0 147.543686 148.0 148.056656 180.0 148.485626 240.0 148.531708 204.0 151.055069 328.0 151.613556 156.0 152.040268 148.0 152.062897 160.0 152.558533 244.0 153.049347 812.0 153.548386 144.0 154.868195 140.0 155.044098 148.0 155.972351 172.0 156.066833 284.0 156.332993 148.0 156.77626 176.0 157.073517 356.0 157.819672 160.0 159.056351 324.0 159.092407 224.0 160.03772 176.0 161.047745 188.0 161.071091 784.0 162.02034 168.0 162.056473 636.0 162.55632 448.0 163.050537 192.0 163.157288 164.0 164.97496 148.0 165.018555 164.0 165.064819 168.0 166.612549 168.0 166.969833 140.0 168.090454 160.0 169.085968 140.0 169.155258 168.0 169.556732 208.0 170.063324 196.0 170.142944 144.0 171.063217 184.0 172.073013 140.0 174.572403 640.0 175.000748 172.0 175.066574 204.0 175.564651 140.0 178.06398 304.0 178.543991 140.0 181.072891 140.0 182.060684 180.0 182.770645 144.0 183.067291 176.0 183.354996 204.0 183.576538 10088.0 184.032089 160.0 184.076401 3536.0 184.581619 312.0 184.640808 120.0 185.082214 240.0 185.509247 156.0 186.088776 156.0 187.700607 236.0 189.162277 144.0 190.061478 264.0 190.514206 148.0 191.068161 192.0 192.078369 132.0 192.141235 148.0 192.538712 216.0 192.580704 11408.0 192.645309 128.0 192.709976 160.0 193.082901 2144.0 193.58287 676.0 194.076172 260.0 195.04895 160.0 195.092102 464.0 196.073212 144.0 196.115021 232.0 197.07518 164.0 198.05513 156.0 199.090164 120.0 199.932419 196.0 200.022491 156.0 200.070343 152.0 200.090042 312.0 200.966583 160.0 202.320358 140.0 202.827423 140.0 204.075012 180.0 204.839233 152.0 205.078369 816.0 205.597656 380.0 206.077301 284.0 207.069641 476.0 207.539963 148.0 208.044922 176.0 208.077866 412.0 209.047943 176.0 209.073334 276.0 210.058731 320.0 211.044113 160.0 211.087494 156.0 212.075363 156.0 212.588028 192.0 213.067291 152.0 213.10199 316.0 214.101959 1920.0 214.60466 584.0 215.082062 172.0 215.10994 440.0 215.534943 180.0 215.590454 148.0 216.087555 144.0 216.12265 144.0 216.561768 140.0 219.070312 160.0 220.087799 308.0 221.070999 300.0 222.064957 280.0 223.107986 22128.0 223.292969 140.0 223.386993 304.0 223.608612 4052.0 223.754791 188.0 224.07077 144.0 224.112137 528.0 224.603088 136.0 225.068848 320.0 225.099915 156.0 225.152145 184.0 226.065567 284.0 227.077362 548.0 228.078217 156.0 228.99884 188.0 229.060287 140.0 230.072311 160.0 230.193085 208.0 231.272385 208.0 232.782425 100.0 232.964417 288.0 233.067123 124.0 234.068451 168.0 235.087158 336.0 236.07016 136.0 236.357788 184.0 237.037567 212.0 237.061188 524.0 237.098862 316.0 238.052002 120.0 238.087662 140.0 239.050781 244.0 239.07692 144.0 240.063904 236.0 241.059708 2020.0 241.09581 1056.0 242.059906 456.0 243.080032 148.0 243.572128 156.0 244.069366 168.0 244.620041 156.0 247.064606 140.0 247.090378 116.0 247.915176 140.0 248.068954 508.0 249.065399 128.0 249.09433 160.0 249.532974 168.0 250.05368 372.0 250.076202 240.0 251.082199 1524.0 251.222885 164.0 251.28598 184.0 252.06691 2244.0 252.111877 100.0 253.065216 488.0 253.35994 140.0 254.067276 328.0 255.077576 2812.0 255.137131 152.0 255.961182 144.0 256.070709 424.0 256.077057 452.0 257.081085 128.0 257.412079 152.0 259.058563 96.0 259.086792 188.0 259.142517 196.0 260.075348 192.0 261.067749 184.0 262.043762 296.0 262.068634 244.0 263.061768 288.0 263.084717 264.0 264.06601 576.0 265.065826 292.0 266.076874 360.0 266.351227 96.0 267.073059 976.0 268.062683 640.0 269.056183 2840.0 269.090057 920.0 270.063873 1436.0 270.860809 152.0 271.070068 3996.0 271.195038 240.0 272.044617 164.0 272.075104 580.0 273.071442 168.0 273.846527 164.0 273.887939 124.0 275.082886 1708.0 275.697357 172.0 276.074066 328.0 277.070862 248.0 277.143402 144.0 278.065918 824.0 278.60321 236.0 279.076813 12756.0 279.129364 216.0 279.188202 152.0 279.767151 148.0 279.861389 120.0 280.0625 5192.0 280.140137 172.0 281.069275 4428.0 281.198669 132.0 281.450836 192.0 282.074219 1192.0 282.891815 144.0 283.072784 1836.0 283.932129 156.0 284.084045 224.0 285.08725 408.0 285.223145 144.0 285.504395 180.0 286.101135 144.0 287.082092 512.0 288.073883 468.0 288.668762 140.0 290.068939 200.0 290.602875 148.0 290.840424 160.0 291.07605 184.0 292.72049 144.0 293.091553 1384.0 294.093231 632.0 295.070709 1212.0 295.427063 148.0 296.080688 2216.0 296.563904 144.0 296.763397 180.0 297.004333 148.0 297.087402 29936.0 297.159302 212.0 297.200256 156.0 298.089905 6388.0 298.256042 148.0 298.608124 180.0 299.09314 688.0 299.970276 96.0 300.098541 268.0 300.183502 128.0 300.241333 124.0 301.098541 140.0 302.101288 152.0 303.072357 192.0 305.091492 872.0 305.92514 148.0 306.09964 316.0 309.081207 260.0 309.741913 160.0 310.093536 392.0 311.1026 5512.0 311.422028 164.0 312.105988 836.0 313.113373 156.0 322.121582 136.0 322.930908 160.0 323.027496 140.0 323.101532 3836.0 323.159882 176.0 324.105591 608.0 325.107819 180.0 326.111176 140.0 327.057129 172.0 329.888763 164.0 338.109192 324.0 339.116302 220.0 340.129059 2404.0 341.128113 416.0 342.017975 144.0 342.909302 148.0 343.14447 116.0 344.038025 152.0 344.178314 156.0 346.027008 232.0 348.757263 156.0 351.495331 152.0 354.103912 152.0 354.167572 148.0 355.618164 144.0 356.123688 1148.0 356.392212 176.0 357.129608 168.0 357.655792 116.0 357.711334 176.0 357.828278 152.0 357.898132 144.0 357.950745 232.0 358.036438 160.0 358.082764 152.0 358.140717 40676.0 358.238953 236.0 358.290649 144.0 358.757996 244.0 358.914093 100.0 359.143402 7800.0 359.657288 184.0 360.142242 1136.0 361.146027 256.0 361.370087 100.0 361.575073 136.0 361.657776 108.0 362.348816 116.0 366.146973 372.0 367.135376 100.0 370.13858 432.0 371.154358 172.0 372.194214 196.0 384.155304 1488.0 385.157135 444.0 386.165222 148.0 389.799377 140.0 401.186554 224.0 453.804626 104.0 524.143494 168.0 754.501343 160.0 1490.155518 144.0 1614.692139 192.0 1652.661743 176.0 1730.38855 168.0 1776.77771 196.0 1786.068604 220.0 1810.985352 144.0 1930.14917 172.0 1958.249268 184.0 1995.931274 156.0 END IONS BEGIN IONS PEPMASS=282.161 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Phentolamine??Mono-hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1ccc(cc1)N(CC2=NCCN2)c3ccc(O)cc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077085 SCANS=1156 46.923195 140.0 60.120548 184.0 63.096367 160.0 87.336517 172.0 90.39846 196.0 99.777496 156.0 101.659073 144.0 118.066483 192.0 118.184563 184.0 132.083206 188.0 135.784637 156.0 135.849594 164.0 144.040009 148.0 150.715591 184.0 154.987213 168.0 160.088196 172.0 163.154861 152.0 164.150391 144.0 164.316193 172.0 167.047119 144.0 171.292496 160.0 174.992966 240.0 176.470474 144.0 179.078979 140.0 181.800705 264.0 182.102051 144.0 183.179993 176.0 185.078598 144.0 192.364899 172.0 193.08606 168.0 196.07402 308.0 197.080719 152.0 208.499512 200.0 210.091064 192.0 211.890717 156.0 212.107651 6440.0 212.985931 176.0 213.111176 1404.0 214.92482 172.0 216.951645 168.0 221.860168 148.0 223.098099 164.0 225.098602 280.0 227.855911 140.0 231.911636 156.0 237.102081 320.0 238.114502 320.0 239.118454 156.0 243.165543 204.0 249.151596 148.0 259.645966 224.0 261.026825 144.0 261.123291 152.0 261.618835 160.0 263.140533 256.0 265.259491 180.0 266.093231 148.0 280.146118 1080.0 281.147278 260.0 281.174957 276.0 282.059082 144.0 282.092499 184.0 282.160797 5548.0 282.269684 164.0 283.164276 1400.0 283.27771 176.0 284.164062 176.0 284.467529 148.0 285.183014 160.0 286.00708 160.0 1605.150024 180.0 1652.371582 156.0 1700.7948 212.0 END IONS BEGIN IONS PEPMASS=391.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Meclizine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077086 SCANS=1651 45.11784 144.0 45.261002 224.0 45.281311 196.0 45.29314 152.0 45.709339 176.0 45.830105 128.0 46.061222 148.0 46.180172 176.0 46.450047 184.0 46.467358 152.0 46.54744 144.0 46.713867 168.0 47.138641 224.0 47.317825 176.0 47.512436 240.0 48.256161 144.0 50.270485 160.0 50.359428 228.0 50.629047 132.0 50.796814 224.0 51.174847 188.0 51.26601 140.0 51.784618 212.0 52.491692 196.0 52.540733 156.0 52.721642 180.0 53.161469 156.0 53.593346 168.0 53.823807 196.0 53.845879 156.0 53.904148 144.0 54.182152 156.0 54.955505 204.0 55.005684 148.0 55.165222 176.0 56.278011 188.0 56.30489 180.0 56.644417 172.0 56.756821 168.0 57.063122 164.0 57.100716 208.0 57.519588 140.0 57.641922 184.0 57.793133 168.0 57.926357 140.0 58.22097 200.0 58.421246 172.0 59.124657 176.0 59.638458 148.0 60.097374 160.0 60.172489 168.0 60.227055 140.0 60.380497 172.0 60.441944 144.0 60.455872 156.0 61.118477 140.0 61.29755 152.0 61.726494 152.0 62.181137 352.0 62.199974 212.0 62.471828 184.0 62.649719 176.0 62.687534 160.0 62.7159 152.0 63.149185 172.0 63.248207 196.0 63.397083 172.0 63.623352 184.0 63.739849 152.0 64.234993 216.0 64.265305 160.0 64.415375 160.0 65.038025 132.0 65.059135 196.0 65.147461 160.0 65.354858 160.0 65.38076 212.0 65.551308 148.0 65.604492 196.0 65.749664 160.0 65.796471 176.0 65.807777 144.0 66.606171 160.0 66.680916 200.0 67.880829 180.0 68.033424 160.0 68.20919 148.0 68.400002 156.0 68.645493 140.0 68.784081 160.0 69.106339 156.0 69.149368 196.0 69.726532 180.0 69.952736 144.0 70.389557 156.0 70.548286 268.0 70.911804 188.0 71.909241 168.0 72.234993 220.0 72.551666 192.0 72.639847 172.0 72.660202 148.0 73.022018 144.0 73.330185 172.0 73.628754 172.0 74.421608 144.0 74.435341 148.0 74.574501 228.0 74.787781 140.0 74.946213 168.0 76.266663 184.0 77.132187 152.0 77.185425 296.0 77.381393 140.0 77.730194 212.0 78.617104 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150.693527 152.0 151.939713 160.0 152.099213 160.0 153.045715 156.0 153.550888 140.0 154.050919 220.0 154.083191 112.0 155.044144 160.0 155.14328 168.0 155.428513 184.0 155.458282 152.0 155.746078 148.0 156.771317 152.0 157.469864 156.0 157.74971 148.0 158.004791 192.0 158.342712 160.0 158.465469 180.0 158.756226 144.0 159.135132 200.0 159.418961 140.0 159.554703 184.0 159.599945 188.0 160.110443 148.0 160.74353 164.0 160.976395 196.0 162.58075 148.0 162.780426 224.0 162.893692 204.0 163.011139 148.0 163.052887 288.0 163.732391 156.0 163.778229 152.0 164.059113 400.0 164.132034 184.0 164.228973 124.0 164.642838 192.0 164.739243 184.0 165.005692 184.0 165.070312 22764.0 165.141968 164.0 165.545578 160.0 165.617279 152.0 165.938477 224.0 166.040512 164.0 166.07814 56032.0 166.302963 172.0 166.563782 180.0 166.99202 156.0 167.080795 8152.0 167.274216 112.0 167.315231 248.0 167.4254 160.0 168.061981 260.0 168.087646 520.0 168.167908 168.0 168.297699 160.0 168.438309 116.0 168.927582 184.0 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391.586914 124.0 391.620941 168.0 392.195984 5400.0 393.038391 152.0 393.107971 196.0 393.138336 216.0 393.192566 5852.0 393.29538 264.0 393.501953 152.0 394.196075 1416.0 395.194305 148.0 397.076965 108.0 490.62735 180.0 529.712891 144.0 570.414978 144.0 619.049316 144.0 636.131104 152.0 693.496277 140.0 844.190613 144.0 1283.442749 144.0 1447.342773 176.0 1448.97876 188.0 1449.857788 140.0 1524.720459 144.0 1530.064209 176.0 1547.451172 192.0 1560.789795 188.0 1567.614502 212.0 1572.843384 152.0 1582.234741 208.0 1590.224976 176.0 1595.467651 232.0 1603.172485 148.0 1612.294067 252.0 1619.726929 164.0 1623.822754 152.0 1625.587646 140.0 1631.016846 144.0 1634.523315 152.0 1634.877319 200.0 1672.365967 148.0 1680.107178 164.0 1681.657593 156.0 1682.13916 140.0 1684.172363 152.0 1695.954712 172.0 1716.887085 216.0 1722.499634 212.0 1729.867432 164.0 1771.379395 140.0 1774.924561 152.0 1777.910889 144.0 1785.614868 180.0 1804.436035 140.0 1813.163208 176.0 1813.510742 220.0 1822.599609 164.0 1836.672241 152.0 1840.538208 164.0 1842.622314 164.0 1852.160645 156.0 1852.914551 200.0 1859.070923 172.0 1861.199829 172.0 1864.128906 144.0 1864.825073 160.0 1870.484741 152.0 1871.078735 144.0 1885.483887 140.0 1908.264282 164.0 1911.752319 200.0 1915.034546 172.0 1938.938721 184.0 1945.771851 152.0 1965.610962 204.0 1982.164307 172.0 1987.413574 156.0 1989.693237 136.0 1992.900757 176.0 1999.142944 144.0 END IONS BEGIN IONS PEPMASS=133.587 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=mirtazapine [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN1CCN2[C@@H](C1)c3ccccc3Cc4cccnc24 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077087 SCANS=1058 45.083076 212.0 45.82513 152.0 46.609917 204.0 46.706444 188.0 47.006176 168.0 47.271278 268.0 47.750069 216.0 47.982784 180.0 48.048985 208.0 49.18137 152.0 49.335026 184.0 49.952057 184.0 50.864918 160.0 51.04393 172.0 51.976715 192.0 52.031254 156.0 52.292877 140.0 52.952694 184.0 53.505947 160.0 53.740601 172.0 54.783005 204.0 54.921566 152.0 55.894924 192.0 57.218079 148.0 57.413963 156.0 58.345196 144.0 58.413628 140.0 59.483936 224.0 59.638447 180.0 60.088108 156.0 60.384697 220.0 60.990944 232.0 61.562733 184.0 61.60022 156.0 61.787815 192.0 62.933598 148.0 63.898842 196.0 64.532028 172.0 65.519073 280.0 65.786774 144.0 66.314102 144.0 66.737801 200.0 66.910263 220.0 67.698921 148.0 67.920181 244.0 69.462517 188.0 69.829597 180.0 71.116127 204.0 71.666039 188.0 72.634743 200.0 73.209213 216.0 73.268829 168.0 73.816727 196.0 74.856628 176.0 75.013412 180.0 75.409538 112.0 75.464005 152.0 77.159187 160.0 77.269363 168.0 77.342865 188.0 78.357536 160.0 78.572983 152.0 78.915619 176.0 79.018204 160.0 79.158035 144.0 81.70153 152.0 81.818504 140.0 83.535919 180.0 83.894669 164.0 84.533936 196.0 85.939636 180.0 86.048531 208.0 86.545891 156.0 86.579224 180.0 87.020546 156.0 88.727684 208.0 88.932152 148.0 89.283485 216.0 89.370018 148.0 89.537552 204.0 90.039886 372.0 90.105331 144.0 90.339752 204.0 90.523346 152.0 90.540932 356.0 90.997375 220.0 91.054344 876.0 91.320427 228.0 91.550713 172.0 91.724091 324.0 91.939613 144.0 92.047981 596.0 93.043076 140.0 93.057426 348.0 93.080544 172.0 93.559296 228.0 93.606216 184.0 93.705666 140.0 94.067055 328.0 94.220787 148.0 94.518539 240.0 94.5625 2364.0 95.064438 1168.0 95.562431 152.0 96.038277 272.0 96.180199 176.0 96.537285 244.0 96.88195 176.0 97.0448 188.0 97.072281 148.0 97.547935 416.0 98.05027 624.0 99.019432 152.0 99.058296 256.0 99.092255 424.0 100.638145 176.0 100.773964 144.0 101.53463 160.0 102.048637 148.0 102.423004 196.0 102.536842 368.0 102.732651 180.0 103.04348 816.0 103.171669 160.0 103.446793 212.0 103.544746 876.0 103.679718 176.0 103.835823 156.0 104.049706 3048.0 104.528564 244.0 104.55307 540.0 105.056282 1164.0 105.276703 184.0 105.558128 648.0 105.75425 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1676.877808 148.0 1682.293945 172.0 1682.702148 176.0 1685.364868 152.0 1687.424561 172.0 1693.136108 204.0 1695.897095 148.0 1708.263184 176.0 1725.515625 168.0 1737.599121 204.0 1745.215332 188.0 1746.995117 152.0 1760.130371 152.0 1772.795044 204.0 1782.655396 196.0 1789.064453 208.0 1794.945435 180.0 1808.860229 160.0 1809.867676 156.0 1817.15686 144.0 1820.450317 144.0 1841.716431 200.0 1848.701416 152.0 1857.84375 204.0 1861.989502 164.0 1869.098877 176.0 1877.101196 164.0 1885.863892 184.0 1887.177856 140.0 1893.78064 180.0 1897.949097 188.0 1915.947754 160.0 1916.262451 184.0 1917.203613 152.0 1924.897705 188.0 1925.246948 224.0 1947.466309 160.0 1949.109131 204.0 1983.989746 152.0 1985.594727 168.0 1987.466431 212.0 1992.154175 188.0 1995.05127 144.0 1999.836914 212.0 2002.116089 144.0 END IONS BEGIN IONS PEPMASS=266.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 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218.091782 404.0 219.025772 264.0 219.095139 368.0 220.095901 376.0 221.116623 164.0 223.122681 312.0 224.858231 192.0 233.806549 160.0 235.123642 912.0 236.060959 184.0 236.125412 160.0 238.138809 160.0 246.026825 180.0 246.057083 172.0 247.01889 896.0 247.194809 168.0 248.034149 176.0 254.110016 108.0 257.4375 172.0 262.340149 184.0 263.434113 148.0 264.154144 544.0 265.069977 136.0 265.155487 148.0 265.230011 172.0 265.358917 100.0 266.00528 188.0 266.027985 184.0 266.07019 236.0 266.166168 39688.0 266.282135 120.0 266.427094 144.0 266.445038 164.0 266.597717 108.0 266.620239 292.0 267.009277 168.0 267.094238 160.0 267.169006 5412.0 268.169312 692.0 268.607239 144.0 268.632019 136.0 269.049042 148.0 269.169525 160.0 270.105988 188.0 1516.670776 216.0 1599.157349 212.0 1737.548462 144.0 1890.169556 188.0 1958.089844 152.0 END IONS BEGIN IONS PEPMASS=422.048 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_A2_B11_BB2_01_15705.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Bendrofluazide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077089 SCANS=1420 46.927021 164.0 51.77454 168.0 54.122044 152.0 56.400455 140.0 57.205982 164.0 62.066555 160.0 63.98632 140.0 66.255707 156.0 67.050293 224.0 68.177895 140.0 76.98613 164.0 82.372063 140.0 85.298668 156.0 86.127861 156.0 89.033455 216.0 90.796158 196.0 91.054375 716.0 91.369804 240.0 93.053352 164.0 93.453362 152.0 95.40287 148.0 97.048721 164.0 97.885788 176.0 100.302895 228.0 101.175873 148.0 103.055138 176.0 104.048798 188.0 105.033661 3496.0 105.056175 212.0 106.034958 376.0 107.322472 224.0 112.349144 160.0 116.024147 140.0 117.031792 196.0 117.058655 144.0 118.041626 188.0 118.064827 712.0 119.073051 5280.0 119.105759 316.0 120.080429 3268.0 121.082237 152.0 126.648041 160.0 127.038071 172.0 131.023788 168.0 135.053207 172.0 136.075531 460.0 143.0383 140.0 145.032806 232.0 146.022018 148.0 147.809616 140.0 149.026825 152.0 152.993851 156.0 155.039032 148.0 158.019272 164.0 159.026764 160.0 161.916367 232.0 163.019913 148.0 163.049316 316.0 164.026245 180.0 165.067062 168.0 167.806595 160.0 172.021011 188.0 173.144073 196.0 175.003235 148.0 175.048264 164.0 175.997269 140.0 176.030304 188.0 178.994934 140.0 180.004211 156.0 181.089005 144.0 183.065155 160.0 185.452179 192.0 186.03537 188.0 186.2173 160.0 186.877487 124.0 187.018112 128.0 187.106491 160.0 188.00325 176.0 189.999115 132.0 190.065598 140.0 191.043152 488.0 192.030273 116.0 192.083344 164.0 195.026566 184.0 200.025146 144.0 205.008652 124.0 205.982941 176.0 206.00293 156.0 207.020889 220.0 207.594284 140.0 207.809418 148.0 208.00975 164.0 209.010452 200.0 209.059372 188.0 210.044724 188.0 210.29863 164.0 216.065292 204.0 216.497177 192.0 217.074158 544.0 217.144852 208.0 218.080765 336.0 219.085815 136.0 221.072739 536.0 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358.708679 140.0 358.902496 156.0 358.940216 176.0 359.013123 3272.0 359.845764 184.0 360.016388 892.0 361.013519 364.0 364.196899 192.0 364.413452 156.0 364.99884 196.0 370.006653 100.0 373.043274 112.0 376.015869 848.0 376.595703 140.0 376.989746 152.0 377.991302 144.0 379.823822 148.0 382.01651 160.0 383.589569 184.0 385.011993 192.0 387.007599 1788.0 388.004181 748.0 388.043793 184.0 389.004669 120.0 391.943604 172.0 393.256805 148.0 397.138245 172.0 402.042328 292.0 403.038116 164.0 404.013641 152.0 404.910248 200.0 404.953156 136.0 405.018341 12484.0 405.347717 240.0 405.715668 152.0 406.02182 2788.0 406.903168 156.0 407.017303 1544.0 408.01944 168.0 409.0177 232.0 416.94516 140.0 418.865601 164.0 421.15271 180.0 421.239777 132.0 421.405609 160.0 422.045563 37828.0 422.134033 264.0 422.198242 100.0 422.269684 168.0 422.383118 184.0 422.516754 120.0 422.984894 144.0 423.047577 6804.0 423.453705 108.0 423.833466 156.0 424.04483 2932.0 425.048035 384.0 425.734192 112.0 425.885712 132.0 1465.837524 180.0 1584.268433 164.0 1594.098877 152.0 1612.923828 188.0 1624.727417 184.0 1635.583984 148.0 1647.704346 140.0 1648.019409 168.0 1695.55957 144.0 1772.575684 180.0 1790.300659 152.0 1792.912231 144.0 1842.287231 180.0 1858.597168 188.0 1872.833618 152.0 1884.80896 156.0 1899.334961 176.0 1901.486816 192.0 1910.66272 168.0 1911.898315 140.0 1948.000488 140.0 1963.015503 180.0 1994.47168 208.0 END IONS BEGIN IONS PEPMASS=445.164 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=DOXYCYCLINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1C2C(O)C3C(N(C)C)C(=O)C(=C(O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)C(=O)N INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077090 SCANS=1083 45.764446 184.0 47.189137 156.0 47.763748 152.0 48.45261 152.0 49.665424 184.0 49.746815 184.0 51.160522 208.0 51.308685 268.0 51.714375 144.0 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253.087952 1404.0 253.363968 152.0 254.062347 268.0 254.08844 208.0 255.064926 356.0 256.061768 112.0 257.081635 1316.0 258.075897 180.0 258.111237 168.0 259.071381 328.0 261.054962 212.0 261.180389 140.0 262.062469 296.0 262.127625 176.0 263.071289 212.0 264.076721 132.0 265.084137 768.0 266.055725 108.0 266.092926 428.0 267.065094 6568.0 267.933167 164.0 268.069244 1516.0 268.140564 180.0 268.244904 180.0 268.787415 180.0 268.872253 140.0 269.082001 3860.0 270.083191 476.0 271.075745 124.0 272.707458 172.0 274.129181 180.0 275.075165 264.0 276.073608 428.0 277.051788 140.0 277.086029 416.0 278.060211 392.0 279.06311 1028.0 279.120758 188.0 280.064636 268.0 280.342682 140.0 280.769409 172.0 281.082611 812.0 282.051483 204.0 282.095459 132.0 282.125031 240.0 283.071045 340.0 284.070282 164.0 284.138397 216.0 285.076416 2488.0 285.118256 140.0 286.076416 160.0 287.098358 300.0 290.068115 196.0 290.117188 164.0 291.064911 892.0 291.76709 176.0 292.068604 156.0 293.03653 196.0 293.082031 2332.0 294.048431 268.0 294.086334 968.0 294.139435 188.0 295.060577 188.0 295.092072 500.0 295.780548 108.0 296.069794 156.0 296.127197 992.0 297.074432 640.0 298.080048 276.0 298.451263 184.0 299.098785 132.0 299.349365 156.0 300.086731 148.0 300.497162 176.0 301.028717 216.0 302.024078 184.0 302.055206 212.0 302.383911 152.0 302.577759 208.0 303.066101 520.0 304.040497 144.0 304.070801 148.0 305.075592 244.0 306.051605 668.0 307.066803 144.0 308.138916 184.0 309.073181 672.0 310.081024 248.0 310.104553 200.0 310.144714 168.0 310.480682 188.0 311.092316 952.0 312.152252 160.0 314.139557 636.0 315.148376 176.0 318.059387 168.0 318.101654 160.0 319.058563 1220.0 319.54483 176.0 320.066772 128.0 320.123749 348.0 321.038971 212.0 321.075989 7056.0 321.126465 284.0 321.665253 204.0 322.078217 1512.0 322.158051 144.0 323.090637 188.0 323.144531 120.0 324.083405 148.0 324.12085 128.0 325.100098 132.0 327.149933 180.0 329.158142 164.0 330.086884 176.0 331.072571 148.0 332.089508 172.0 332.151733 156.0 333.085419 116.0 333.153046 164.0 333.189392 232.0 334.047607 756.0 334.115448 132.0 334.327484 140.0 335.050293 308.0 336.046265 156.0 336.118774 688.0 337.070343 1228.0 337.132141 216.0 338.07489 456.0 338.139648 224.0 338.280334 232.0 339.086487 3836.0 339.463745 168.0 340.02948 200.0 340.088928 1416.0 340.43988 172.0 341.092316 148.0 342.131317 180.0 343.354553 148.0 345.106445 104.0 346.300171 160.0 347.052795 276.0 347.939178 188.0 348.057831 288.0 348.124725 216.0 348.248444 152.0 349.073212 1288.0 349.987793 152.0 350.03894 108.0 350.073212 356.0 351.087067 160.0 352.059021 256.0 352.815826 144.0 354.129852 568.0 354.882477 144.0 355.082428 152.0 355.143219 160.0 356.087524 164.0 356.150909 152.0 356.451447 148.0 361.088379 256.0 364.115997 616.0 365.061859 444.0 365.12085 256.0 366.070038 152.0 366.130249 344.0 366.837067 216.0 367.078949 1408.0 367.449829 112.0 368.086578 404.0 369.069977 156.0 369.123993 144.0 373.096161 148.0 373.688446 180.0 374.092285 120.0 375.109589 160.0 377.091614 224.0 382.13028 692.0 383.085388 184.0 383.134247 116.0 384.084778 352.0 384.136902 104.0 385.073822 152.0 386.25827 292.0 387.270447 180.0 392.114319 1288.0 392.187256 188.0 393.113647 388.0 394.12085 108.0 395.087952 140.0 397.089996 140.0 400.134583 212.0 404.052979 140.0 405.86731 160.0 408.755402 140.0 408.908325 140.0 410.12326 3372.0 411.048218 164.0 411.124817 976.0 411.67392 152.0 411.763763 112.0 412.124512 120.0 413.908356 116.0 423.664764 148.0 424.79834 96.0 424.960144 108.0 425.67453 152.0 426.054108 104.0 426.122223 156.0 426.238678 116.0 426.765015 164.0 426.837402 148.0 426.903992 124.0 427.097534 112.0 427.15387 564.0 427.328369 144.0 427.653107 136.0 427.78064 296.0 427.862885 120.0 427.896027 168.0 427.956818 140.0 428.013794 260.0 428.046661 168.0 428.053101 280.0 428.134979 84056.0 428.25238 188.0 428.421875 204.0 428.51947 164.0 428.634125 160.0 428.669037 224.0 428.859619 116.0 428.962494 228.0 429.062958 196.0 429.137268 19752.0 429.239288 188.0 429.465607 164.0 429.67395 152.0 429.750244 196.0 429.971832 96.0 430.083679 164.0 430.140015 3676.0 430.239716 144.0 430.547333 132.0 430.835785 112.0 431.141846 528.0 431.376678 140.0 431.444916 132.0 431.548096 148.0 431.582642 128.0 431.706512 160.0 431.761871 128.0 431.987396 152.0 432.020966 208.0 432.139252 168.0 432.651642 260.0 433.648529 204.0 441.894318 200.0 442.281647 108.0 442.811066 344.0 443.646545 112.0 444.169525 600.0 444.233704 108.0 444.350555 140.0 444.622223 140.0 445.027252 220.0 445.160645 36936.0 445.263672 152.0 445.77655 248.0 445.887329 128.0 446.106628 108.0 446.164124 8256.0 446.340332 224.0 446.661957 108.0 446.786163 164.0 446.981934 144.0 447.164673 1648.0 447.276154 180.0 448.165039 352.0 448.581421 156.0 449.034241 132.0 550.642151 192.0 567.214111 140.0 900.795044 140.0 1049.038818 204.0 1372.654663 156.0 1571.047852 192.0 1580.908569 180.0 1677.476807 228.0 1679.963989 164.0 1691.314087 180.0 1693.033447 148.0 1706.646973 172.0 1720.612061 196.0 1796.248047 200.0 1798.856689 152.0 1968.933716 156.0 1994.734985 272.0 END IONS BEGIN IONS PEPMASS=407.223 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Lincomycin aka "(2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O INCHI= INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077092 SCANS=994 45.064297 148.0 46.781212 160.0 48.819046 152.0 59.126083 148.0 59.790615 164.0 61.980297 184.0 68.044792 148.0 84.499031 152.0 89.341644 192.0 95.815376 212.0 97.083946 172.0 105.785637 168.0 122.357521 148.0 123.943359 164.0 124.113525 520.0 124.893539 156.0 125.956551 120.0 125.984566 112.0 126.046143 148.0 126.128456 19548.0 126.165344 132.0 126.31163 140.0 127.130455 1912.0 128.135986 312.0 128.879623 140.0 131.657791 152.0 133.061432 176.0 134.511765 152.0 136.97438 180.0 139.137527 220.0 153.323792 168.0 170.091278 204.0 171.709137 168.0 186.676437 204.0 205.514572 172.0 206.097061 172.0 207.568314 180.0 216.088089 240.0 220.814423 140.0 234.092453 316.0 237.162857 148.0 259.940521 220.0 260.839783 148.0 265.100098 168.0 266.683868 188.0 279.16449 152.0 280.639618 208.0 285.774231 200.0 286.973267 164.0 296.820557 176.0 301.208588 172.0 302.803101 168.0 311.997833 148.0 317.209412 780.0 318.214172 136.0 319.207214 144.0 319.253448 168.0 325.367096 144.0 330.029266 168.0 340.2052 236.0 341.197113 260.0 341.649445 156.0 350.859924 160.0 359.173767 268.0 359.216888 3100.0 360.219788 480.0 360.306244 148.0 361.223022 148.0 365.88501 212.0 371.779053 176.0 380.056274 208.0 381.030823 168.0 381.520477 284.0 382.816132 216.0 384.871124 172.0 387.244843 180.0 388.797394 160.0 389.209229 1052.0 390.205475 240.0 391.214447 144.0 391.517853 152.0 401.054382 168.0 401.899841 192.0 405.20459 756.0 405.795532 176.0 406.205505 320.0 406.26474 144.0 406.365631 112.0 407.017273 136.0 407.118469 148.0 407.172272 152.0 407.222046 52600.0 407.320618 164.0 407.486603 96.0 407.520874 260.0 407.722809 104.0 407.835785 116.0 407.932373 180.0 407.993439 112.0 408.159821 168.0 408.224792 13444.0 408.487213 96.0 409.123322 192.0 409.222076 3008.0 409.33139 168.0 409.695465 112.0 410.223755 560.0 410.369446 148.0 410.399445 128.0 410.59494 144.0 410.634521 168.0 410.739075 144.0 410.994843 100.0 491.901367 156.0 572.126526 144.0 929.393616 144.0 1256.375488 152.0 1427.592407 188.0 1470.579956 236.0 1557.839722 240.0 1593.334839 148.0 1702.235962 168.0 1767.14856 172.0 1770.413086 180.0 1786.469604 252.0 1823.607666 196.0 1832.755859 188.0 1855.507935 208.0 1862.905518 188.0 1870.670776 172.0 1873.168091 188.0 1890.643433 140.0 1909.008667 204.0 1917.121948 160.0 END IONS BEGIN IONS PEPMASS=377.209 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=ENALAPRIL MALEATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077093 SCANS=1084 45.3078 240.0 48.472008 172.0 49.220383 144.0 49.892918 172.0 50.182945 164.0 51.204662 172.0 53.386551 216.0 56.131886 148.0 57.326439 148.0 57.826324 188.0 60.547108 144.0 61.66106 140.0 62.201435 140.0 63.463554 148.0 64.164711 204.0 64.226906 200.0 65.366013 176.0 67.293297 144.0 68.79882 176.0 71.193245 164.0 71.674355 188.0 74.049355 212.0 74.395729 172.0 78.273224 188.0 78.532288 228.0 78.583252 180.0 80.359497 164.0 82.806114 236.0 83.081635 228.0 86.527245 196.0 86.747696 248.0 87.170868 204.0 87.310295 144.0 89.153633 196.0 90.428543 176.0 91.055435 620.0 92.055923 144.0 93.47831 164.0 94.549355 148.0 97.598434 168.0 97.856186 152.0 102.054382 1212.0 102.219505 200.0 102.896751 204.0 104.670898 236.0 105.073036 172.0 108.034927 188.0 109.383781 156.0 110.351776 156.0 112.845375 152.0 113.618408 140.0 113.735123 144.0 114.545265 188.0 115.057304 160.0 115.082687 140.0 116.0718 920.0 116.14415 140.0 116.332985 156.0 116.521973 212.0 116.74337 172.0 116.816498 156.0 116.99511 144.0 117.070183 8388.0 118.072731 620.0 119.080528 152.0 120.091682 172.0 123.788315 220.0 124.364731 156.0 125.218506 212.0 127.049202 160.0 128.416855 172.0 129.853043 264.0 130.086288 6748.0 131.088364 692.0 131.871216 184.0 131.931992 152.0 132.080582 172.0 133.935303 228.0 134.096878 4228.0 135.098694 712.0 137.018661 160.0 142.084015 200.0 142.130341 148.0 143.057236 216.0 143.084579 144.0 143.319214 232.0 144.080826 272.0 145.083832 264.0 145.447678 200.0 146.537064 188.0 153.0159 152.0 154.024521 152.0 154.083801 168.0 154.222183 148.0 154.373001 144.0 157.21994 152.0 157.721954 176.0 157.974808 144.0 158.024536 220.0 158.099609 156.0 158.249802 160.0 158.422607 160.0 159.427979 144.0 159.592133 192.0 160.018311 104.0 160.063538 212.0 160.112854 17740.0 161.115982 1808.0 162.122391 424.0 162.798782 172.0 162.877518 160.0 163.151154 312.0 166.841034 140.0 168.126328 152.0 169.054077 140.0 170.046661 268.0 170.096191 244.0 172.045761 164.0 176.02092 148.0 176.448944 160.0 178.123917 156.0 180.173935 296.0 183.791595 180.0 186.130264 160.0 187.100922 164.0 188.104462 152.0 190.519424 204.0 191.110535 148.0 194.718033 144.0 199.513031 236.0 200.430557 204.0 203.238342 176.0 206.079926 156.0 206.116776 1012.0 206.151016 160.0 206.660339 152.0 207.061111 148.0 207.124115 348.0 207.154205 216.0 208.659409 144.0 208.783051 144.0 209.151321 188.0 213.438843 164.0 216.432602 152.0 218.122452 144.0 219.376465 148.0 221.264221 144.0 222.049469 200.0 222.806396 168.0 223.166016 176.0 225.207336 140.0 225.279022 140.0 228.549957 140.0 229.15213 144.0 230.890839 152.0 231.908112 180.0 232.135254 544.0 232.241638 148.0 233.138809 180.0 233.288177 184.0 233.675476 160.0 233.726074 152.0 233.949371 200.0 234.083344 140.0 234.149368 58868.0 234.227081 160.0 234.358246 112.0 234.388504 144.0 234.576126 128.0 234.650009 228.0 235.152222 7672.0 236.152267 840.0 236.193588 96.0 236.39711 104.0 236.789078 148.0 237.151382 112.0 237.314713 128.0 240.287216 188.0 240.666855 168.0 241.380615 140.0 247.845871 180.0 248.242065 172.0 250.015747 244.0 250.926071 148.0 253.131516 156.0 257.160889 128.0 277.713196 152.0 278.675903 140.0 279.753448 144.0 280.15387 408.0 281.160461 108.0 282.606934 168.0 286.423981 196.0 290.870544 156.0 295.190613 148.0 297.929169 176.0 301.481567 144.0 303.105377 196.0 303.171234 17204.0 303.272736 148.0 303.646393 104.0 304.173889 2552.0 305.17749 368.0 307.444366 164.0 311.230133 116.0 311.769409 160.0 315.427887 180.0 318.446747 184.0 333.567657 148.0 334.138611 176.0 337.402679 148.0 343.465546 176.0 348.128876 152.0 349.188049 156.0 349.627045 144.0 357.07962 164.0 362.182556 152.0 363.699249 164.0 368.539551 176.0 373.188812 148.0 374.504944 144.0 374.933044 100.0 375.753418 96.0 375.888947 148.0 376.12326 112.0 376.213165 140.0 376.904633 116.0 377.007568 144.0 377.109558 312.0 377.208649 91536.0 377.309479 172.0 377.346252 128.0 377.504028 116.0 377.618805 128.0 377.672119 120.0 377.788025 120.0 377.844208 212.0 377.885773 96.0 377.924194 144.0 377.97052 160.0 378.080048 144.0 378.21109 17560.0 378.372986 200.0 379.146576 132.0 379.21286 4100.0 379.291412 152.0 380.216431 288.0 380.277527 148.0 380.504089 152.0 380.556274 208.0 380.606903 148.0 380.652527 208.0 380.74527 216.0 380.804016 104.0 380.893799 156.0 381.1474 144.0 381.21817 116.0 381.381165 136.0 385.809631 96.0 615.932434 156.0 1086.919312 252.0 1127.982666 156.0 1239.732544 152.0 1373.54834 164.0 1430.007446 156.0 1477.870483 180.0 1502.942261 184.0 1525.93042 200.0 1581.282104 152.0 1598.248657 220.0 1631.689331 140.0 1632.388794 148.0 1634.415894 200.0 1641.222168 156.0 1653.800415 140.0 1672.56665 152.0 1681.067139 200.0 1686.506348 268.0 1738.816284 184.0 1780.434814 180.0 1789.996338 140.0 1791.183838 208.0 1812.100952 256.0 1816.373657 144.0 1818.919189 216.0 1822.401123 144.0 1835.560425 156.0 1836.404663 188.0 1836.575317 160.0 1856.657227 224.0 1882.612549 188.0 1889.570679 196.0 1903.994507 220.0 1913.002441 196.0 1938.733765 140.0 1944.513306 244.0 1956.520508 192.0 1983.428223 216.0 1986.283447 176.0 1988.812378 168.0 END IONS BEGIN IONS PEPMASS=286.096 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=FLUDARABINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Nc1nc(F)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077094 SCANS=962 45.268909 144.0 53.430126 168.0 53.668987 144.0 59.173477 224.0 61.289589 172.0 79.134804 140.0 80.995827 200.0 97.982124 200.0 103.040031 196.0 104.715584 164.0 109.069565 156.0 114.230095 144.0 115.037727 144.0 133.050797 316.0 134.047913 1144.0 147.906158 148.0 154.053085 7584.0 154.165176 204.0 155.054459 792.0 156.225601 228.0 178.886765 148.0 209.105042 200.0 240.598663 212.0 267.24942 200.0 284.862885 160.0 285.280975 184.0 286.095154 1156.0 286.292328 164.0 288.651123 188.0 289.114563 152.0 289.23642 172.0 1474.022705 164.0 1602.634033 188.0 1884.147949 184.0 END IONS BEGIN IONS PEPMASS=245.13 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Etomidate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)c1cncn1C(C)c2ccccc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077095 SCANS=1205 44.909428 164.0 44.94278 204.0 45.180904 176.0 45.298405 212.0 45.406975 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196.0 1982.674194 200.0 1982.957764 180.0 1986.548828 164.0 1986.921509 216.0 1990.02832 148.0 1992.825562 164.0 1994.407349 188.0 1995.198486 164.0 1996.527466 176.0 1996.807983 224.0 1997.021484 208.0 1998.631592 268.0 2000.554077 212.0 2001.515625 220.0 END IONS BEGIN IONS PEPMASS=193.632 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Buspar [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077096 SCANS=1097 44.922741 168.0 45.065594 140.0 46.474014 180.0 46.768917 140.0 48.167583 160.0 49.471996 152.0 50.928684 180.0 51.082203 160.0 51.109234 152.0 52.59687 184.0 54.245018 280.0 55.496704 192.0 55.860561 180.0 56.322659 268.0 57.046429 184.0 57.380642 216.0 57.628166 184.0 60.058647 200.0 61.670376 228.0 62.276745 180.0 63.496792 164.0 64.539856 164.0 65.084648 200.0 65.1521 168.0 66.656357 140.0 67.229568 156.0 68.192574 184.0 68.940796 160.0 69.64991 168.0 69.889305 204.0 69.932579 216.0 71.085739 164.0 72.314323 212.0 72.803436 232.0 73.374565 132.0 75.29792 208.0 76.025047 164.0 76.85334 180.0 78.880058 208.0 80.304115 140.0 81.447556 192.0 81.8255 176.0 85.618668 160.0 86.447563 164.0 89.060974 2656.0 89.562515 540.0 92.719658 160.0 93.072624 152.0 93.111038 248.0 94.073776 156.0 95.062035 380.0 95.086662 1964.0 95.597214 200.0 95.612785 180.0 96.053848 256.0 96.089073 336.0 97.054443 176.0 97.098183 196.0 97.264641 140.0 98.057915 176.0 98.096031 1900.0 99.088379 340.0 99.096207 172.0 99.099075 336.0 99.138046 140.0 100.011917 200.0 101.349945 208.0 102.690819 148.0 103.066307 200.0 104.235481 172.0 105.043755 164.0 105.067528 420.0 105.982147 244.0 106.000587 156.0 106.02108 160.0 106.047722 140.0 108.324631 172.0 109.064537 1200.0 109.100174 244.0 109.908859 168.0 110.084259 8392.0 110.301491 204.0 110.584618 1600.0 111.08255 188.0 111.302917 184.0 112.182358 232.0 114.091652 788.0 114.121643 164.0 114.749733 176.0 115.093254 316.0 116.101143 144.0 116.33287 236.0 117.40007 140.0 118.476471 168.0 118.597549 1580.0 119.0979 204.0 120.059212 436.0 121.07888 188.0 121.234985 188.0 121.798843 148.0 122.071671 9728.0 123.077011 1232.0 123.100464 152.0 123.197647 280.0 124.082504 348.0 124.113922 160.0 125.120872 152.0 126.081779 148.0 127.379066 280.0 128.236343 156.0 131.585724 204.0 132.054062 344.0 133.062943 332.0 134.068863 160.0 135.068176 160.0 135.121735 156.0 136.083557 180.0 136.620422 236.0 138.094635 188.0 138.132065 180.0 140.107544 444.0 141.104553 328.0 142.104095 172.0 142.885757 148.0 146.079559 156.0 147.074677 164.0 147.627945 252.0 148.087219 3272.0 148.143478 144.0 148.565292 160.0 149.088089 700.0 149.615143 144.0 150.101654 8748.0 150.320267 112.0 151.10701 1264.0 151.619324 516.0 151.789673 160.0 152.107819 1760.0 152.683563 160.0 153.109436 324.0 154.974335 148.0 156.02417 168.0 157.134583 588.0 158.126984 152.0 158.63002 356.0 159.305466 140.0 159.685028 152.0 161.38974 148.0 161.463074 168.0 163.098419 164.0 164.101425 156.0 164.742004 208.0 165.113907 12900.0 165.238663 164.0 165.819244 152.0 166.117355 992.0 167.116196 336.0 168.102142 1860.0 168.571045 132.0 169.109238 168.0 170.963898 164.0 171.615158 208.0 172.626038 6608.0 173.054749 164.0 173.126373 1412.0 173.629776 136.0 174.132523 204.0 176.104614 100.0 177.112198 352.0 177.953644 188.0 178.107666 160.0 178.503662 160.0 178.913406 140.0 179.369644 120.0 179.633423 22560.0 180.066345 104.0 180.102585 1152.0 180.135025 5496.0 180.208633 160.0 180.633499 628.0 180.801865 152.0 180.919312 192.0 181.104034 132.0 181.706039 120.0 183.142197 152.0 184.139648 144.0 189.390762 104.0 189.421951 204.0 191.099335 180.0 191.1241 252.0 192.623871 188.0 192.706741 144.0 193.155151 200.0 193.276077 132.0 193.394287 172.0 193.555893 148.0 193.59697 148.0 193.63176 47272.0 193.691589 188.0 193.735107 192.0 193.802582 196.0 193.862854 128.0 193.889008 128.0 193.933487 252.0 193.983795 124.0 194.025055 168.0 194.08989 180.0 194.132858 10260.0 194.224075 200.0 194.321442 112.0 194.37915 172.0 194.404709 152.0 194.436096 100.0 194.558914 156.0 194.634125 1968.0 194.673477 144.0 194.737274 176.0 194.838425 116.0 195.019058 212.0 195.133728 576.0 195.471207 156.0 195.766281 168.0 195.793274 284.0 195.957596 140.0 196.119934 128.0 196.162842 108.0 196.488312 104.0 198.112808 300.0 203.130325 220.0 214.144806 200.0 214.649963 204.0 215.11676 200.0 219.161316 13912.0 219.211197 164.0 220.163742 2072.0 221.166306 144.0 222.149277 2452.0 223.151733 684.0 224.153992 244.0 224.183792 184.0 236.187408 32708.0 236.586487 116.0 236.785782 96.0 236.833954 108.0 236.915054 136.0 237.098267 200.0 237.191071 4032.0 238.191742 612.0 238.221268 148.0 252.378174 164.0 262.164856 2632.0 263.064087 180.0 263.171326 308.0 264.170624 180.0 265.184052 316.0 278.198151 2744.0 279.199127 1036.0 304.1828 144.0 873.473389 152.0 925.398499 252.0 1063.5802 140.0 1096.901733 140.0 1257.715088 192.0 1305.458496 200.0 1336.818359 184.0 1362.769287 208.0 1380.127197 176.0 1414.648438 156.0 1434.058105 180.0 1589.887329 176.0 1594.151855 160.0 1620.563721 144.0 1633.786743 204.0 1646.86145 248.0 1648.194458 164.0 1664.150879 204.0 1700.912598 208.0 1706.893555 276.0 1738.225342 192.0 1740.566162 176.0 1741.471313 184.0 1745.651611 220.0 1746.425049 140.0 1767.038086 188.0 1778.871338 176.0 1783.415649 144.0 1832.566772 176.0 1839.474609 196.0 1847.721313 148.0 1890.8927 140.0 1907.702759 148.0 1911.929932 192.0 1927.067749 152.0 1929.226318 156.0 1957.451904 160.0 1967.927002 200.0 END IONS BEGIN IONS PEPMASS=543.214 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Beclomethasone dipropionate [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077097 SCANS=2556 135.080093 172.0 159.078247 136.0 183.085159 152.0 226.957794 212.0 259.167511 172.0 263.146149 216.0 268.996277 172.0 272.977051 160.0 275.498444 156.0 278.084534 176.0 279.166687 128.0 292.1922 140.0 299.133545 168.0 303.138123 200.0 303.922546 196.0 304.130676 144.0 304.912231 144.0 314.131622 168.0 317.165558 176.0 318.062958 240.0 318.290161 220.0 324.236908 192.0 325.129913 144.0 326.995148 148.0 359.207397 164.0 360.275696 184.0 370.25293 156.0 371.663605 144.0 376.208923 144.0 376.927307 144.0 379.195068 140.0 389.178528 204.0 390.187531 140.0 394.476685 156.0 403.013458 144.0 406.400787 160.0 408.924438 148.0 410.322235 176.0 413.902008 144.0 415.186249 156.0 418.177185 400.0 419.175995 408.0 420.246918 164.0 427.347473 148.0 432.193604 120.0 433.198242 9144.0 433.791046 220.0 433.917419 100.0 434.201904 3952.0 434.738708 172.0 434.951508 160.0 435.199982 604.0 435.267029 164.0 436.199463 100.0 441.898529 168.0 446.861908 172.0 451.20697 496.0 452.226135 280.0 465.574402 164.0 469.176758 352.0 470.178619 232.0 471.177216 304.0 472.175323 220.0 489.595001 164.0 498.495697 164.0 499.198059 160.0 503.217194 204.0 507.235718 9748.0 507.49765 184.0 507.727722 160.0 508.240021 3292.0 509.239532 676.0 509.797272 144.0 510.245453 180.0 511.069824 152.0 519.01947 152.0 521.173767 208.0 521.99823 160.0 527.601807 160.0 529.711487 176.0 540.803955 144.0 542.160645 288.0 542.545715 184.0 543.009399 144.0 543.0495 128.0 543.151672 168.0 543.212097 18212.0 543.407593 132.0 543.459229 156.0 544.009277 96.0 544.214355 6572.0 544.288086 212.0 544.719116 104.0 544.935791 144.0 545.052002 148.0 545.210693 5784.0 545.312744 144.0 545.612427 104.0 546.210571 1688.0 546.901855 176.0 547.211792 488.0 547.605225 100.0 549.064087 132.0 561.218079 200.0 562.227356 192.0 563.22467 216.0 585.225891 172.0 586.248169 164.0 640.756042 144.0 1236.740845 148.0 1665.563965 160.0 END IONS BEGIN IONS PEPMASS=521.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Beclomethasone dipropionate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077098 SCANS=2567 45.123051 192.0 45.33588 156.0 45.472675 196.0 45.74823 184.0 46.052979 156.0 46.082699 196.0 46.180031 144.0 48.001949 200.0 50.745605 180.0 51.391338 184.0 52.511723 152.0 52.839634 152.0 53.610668 160.0 54.179951 144.0 55.030613 164.0 55.499653 144.0 56.80164 152.0 58.860016 196.0 59.79208 168.0 59.873676 176.0 60.121883 220.0 60.206791 152.0 60.560966 204.0 60.748528 152.0 61.450169 204.0 61.786072 152.0 62.025669 156.0 62.745289 168.0 63.385799 148.0 63.520561 152.0 64.568619 156.0 66.528023 180.0 66.61734 176.0 66.633591 160.0 66.926353 184.0 67.586937 136.0 69.063118 188.0 69.704712 164.0 69.732964 164.0 69.744598 140.0 69.947533 160.0 69.989151 260.0 70.289192 148.0 71.361183 168.0 71.595085 168.0 72.923347 192.0 75.382553 164.0 75.778793 176.0 75.921364 144.0 75.952148 152.0 78.361191 172.0 78.941917 144.0 79.317253 172.0 80.582565 148.0 80.943871 176.0 82.509239 176.0 83.852501 188.0 83.99472 152.0 84.122459 168.0 84.146194 144.0 84.286835 200.0 86.140617 160.0 86.218224 144.0 86.63269 164.0 87.509285 160.0 87.709343 184.0 88.465149 168.0 88.886856 164.0 89.887932 160.0 90.086174 152.0 90.576111 212.0 91.054924 176.0 92.06543 188.0 93.074516 248.0 93.786331 172.0 94.220512 192.0 94.570518 200.0 94.921173 172.0 95.049194 192.0 95.089386 164.0 95.198669 156.0 95.443512 164.0 96.707664 208.0 97.56488 148.0 97.832428 180.0 99.044891 140.0 99.502983 168.0 99.588371 160.0 99.618164 180.0 100.659821 160.0 100.939575 160.0 103.238091 168.0 103.934929 240.0 105.072296 412.0 105.137573 144.0 105.846924 200.0 106.848541 180.0 106.879402 192.0 107.047623 228.0 107.085533 492.0 107.168129 180.0 108.498672 152.0 109.063942 332.0 109.100632 184.0 109.760727 140.0 110.217857 168.0 110.316086 184.0 110.516861 156.0 111.045517 188.0 111.08149 164.0 112.788147 172.0 114.106728 148.0 114.374763 148.0 114.988609 140.0 115.03965 8116.0 115.069328 172.0 115.315384 304.0 116.044434 432.0 116.18261 180.0 116.231956 152.0 117.069504 428.0 117.242653 164.0 119.005615 176.0 119.046875 176.0 119.08728 304.0 119.453308 152.0 119.503349 148.0 119.623047 148.0 120.090309 156.0 120.624298 232.0 121.065544 2276.0 121.103638 196.0 121.129776 188.0 121.829559 160.0 122.066788 244.0 122.115311 256.0 122.388191 164.0 122.522545 148.0 123.080795 412.0 123.113678 144.0 124.46225 140.0 125.061401 152.0 125.095879 144.0 125.118141 168.0 127.026604 136.0 128.064346 428.0 128.594925 160.0 129.067581 496.0 129.367966 196.0 129.605774 148.0 130.07402 188.0 130.332169 132.0 130.350037 176.0 130.853256 152.0 131.051834 168.0 131.086365 720.0 131.44989 160.0 132.065125 136.0 132.114777 184.0 132.334473 164.0 132.779037 192.0 133.066101 308.0 133.101425 972.0 134.10527 156.0 135.031464 176.0 135.080536 4560.0 135.451477 96.0 136.085403 520.0 136.432007 256.0 136.457581 184.0 136.594788 140.0 136.638992 224.0 137.094574 392.0 138.204544 212.0 138.916763 236.0 139.026779 180.0 139.078949 336.0 139.103409 148.0 140.037979 188.0 140.728912 172.0 141.069244 296.0 142.079803 116.0 142.285782 160.0 142.400772 200.0 142.612244 140.0 143.086166 556.0 143.157043 156.0 144.059525 340.0 144.09346 296.0 144.3526 172.0 144.598999 176.0 144.795319 148.0 145.063599 1384.0 145.100952 668.0 145.334686 184.0 145.894287 160.0 146.072937 544.0 146.099808 148.0 146.845428 216.0 147.014297 204.0 147.0336 140.0 147.080795 7908.0 147.117966 360.0 147.233978 160.0 148.083862 736.0 148.110016 160.0 149.095779 676.0 149.719803 172.0 150.096634 264.0 151.077057 2524.0 151.112686 316.0 151.201691 148.0 152.072189 160.0 152.688431 156.0 153.042603 172.0 153.064499 180.0 153.09137 2740.0 154.076324 176.0 154.097961 552.0 154.125595 160.0 155.06282 552.0 155.0858 212.0 155.353607 152.0 156.026611 172.0 156.069946 364.0 156.165863 160.0 157.061905 564.0 157.101517 860.0 157.446625 180.0 158.070282 284.0 158.449951 176.0 159.080139 2884.0 159.114914 432.0 160.085571 720.0 161.057617 268.0 161.097 1900.0 162.062958 152.0 162.098282 304.0 162.128845 152.0 162.633545 144.0 162.864609 144.0 163.075378 436.0 163.109283 524.0 163.255997 204.0 164.074371 284.0 164.111969 148.0 165.093735 564.0 166.060196 160.0 166.085709 152.0 166.419464 184.0 167.06781 176.0 167.106796 488.0 167.935196 204.0 168.108704 376.0 169.064651 636.0 169.1008 732.0 170.069016 440.0 170.10817 452.0 171.057022 160.0 171.080765 5248.0 171.115204 568.0 171.317947 192.0 171.533661 180.0 172.085007 620.0 172.945404 112.0 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1651.055542 208.0 1691.632812 140.0 1709.648804 176.0 1722.11438 160.0 1757.721313 276.0 1760.333984 172.0 1765.615601 140.0 1771.784546 180.0 1772.622437 152.0 1778.660889 200.0 1794.012817 172.0 1794.114014 148.0 1794.291016 208.0 1795.319702 152.0 1828.810669 140.0 1861.322998 140.0 1885.184326 192.0 1903.965942 176.0 1928.972168 176.0 1951.344849 148.0 1952.057007 204.0 1977.234619 140.0 1999.083496 192.0 END IONS BEGIN IONS PEPMASS=237.013 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Methazolamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN1N=C(SC1=NC(=O)C)S(=O)(=O)N INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077099 SCANS=1039 45.41235 144.0 45.80484 160.0 48.27681 180.0 50.033592 172.0 52.324455 140.0 53.396721 160.0 54.350658 152.0 54.400558 184.0 55.350056 244.0 56.127201 196.0 59.80138 144.0 60.120407 204.0 61.124588 168.0 61.450241 188.0 61.52047 252.0 65.902946 152.0 66.113159 196.0 69.096283 160.0 69.975914 180.0 70.227547 168.0 72.500679 180.0 72.798454 128.0 74.061333 260.0 81.818367 164.0 82.218521 184.0 84.539276 160.0 85.650055 208.0 85.832504 184.0 86.960991 208.0 87.876556 156.0 89.79937 140.0 93.203079 160.0 96.77433 140.0 96.825241 144.0 97.327263 200.0 98.001915 292.0 99.041046 180.0 99.124252 140.0 99.665962 148.0 100.627983 184.0 101.795341 156.0 101.83149 188.0 109.404579 152.0 109.925644 188.0 110.29113 176.0 112.663597 168.0 113.014557 164.0 114.994576 240.0 115.854744 148.0 116.028046 1204.0 116.059135 196.0 117.734657 240.0 118.020927 152.0 118.227562 148.0 118.987793 172.0 122.23645 160.0 123.735153 160.0 125.187302 156.0 128.674072 180.0 129.209702 180.0 129.431519 192.0 130.584351 264.0 131.000885 208.0 131.039627 160.0 132.02507 348.0 136.014023 156.0 138.088058 144.0 141.625351 176.0 141.843353 148.0 145.409241 180.0 147.362183 152.0 148.752274 212.0 155.083496 256.0 160.294373 140.0 160.889618 156.0 161.916214 224.0 162.232941 152.0 168.523956 228.0 171.039505 148.0 173.30896 156.0 175.079453 180.0 175.762192 156.0 177.622055 148.0 178.556992 140.0 180.514435 204.0 182.520187 212.0 182.584732 168.0 182.697693 160.0 183.996674 156.0 184.62085 168.0 188.74884 164.0 189.764664 252.0 192.651642 144.0 193.948166 208.0 194.479218 140.0 194.564117 164.0 194.744766 144.0 194.770767 176.0 194.824448 172.0 194.906891 200.0 194.93158 172.0 194.965256 360.0 195.001663 100656.0 195.159073 104.0 195.207947 156.0 195.36792 184.0 195.459869 180.0 195.719101 164.0 196.002106 4812.0 196.52742 140.0 196.704407 124.0 196.909851 156.0 196.996399 9564.0 197.20726 216.0 197.25798 108.0 197.281479 140.0 197.374207 148.0 197.481445 116.0 197.568451 124.0 197.99617 432.0 198.400055 108.0 198.555893 140.0 208.972855 204.0 211.689026 208.0 235.189972 156.0 237.011307 14696.0 237.067566 184.0 237.096741 128.0 237.128006 120.0 238.014267 768.0 238.160019 144.0 239.010483 680.0 239.172363 272.0 1428.660278 244.0 1483.368896 144.0 1515.018433 172.0 1679.443237 184.0 1689.30249 180.0 1759.267334 192.0 1779.317749 184.0 1783.433838 200.0 1855.807861 144.0 1864.589478 180.0 1919.658569 140.0 1920.49585 156.0 1974.193604 196.0 END IONS BEGIN IONS PEPMASS=431.245 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=51333-22-3 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077100 SCANS=1479 45.83712 160.0 46.322151 164.0 47.111168 168.0 51.873295 192.0 52.118713 144.0 52.903305 140.0 54.857998 176.0 55.098545 188.0 55.471478 164.0 55.954292 152.0 57.617565 236.0 57.776306 192.0 60.217594 168.0 60.32576 208.0 60.667881 144.0 60.790413 220.0 61.487614 148.0 61.520393 188.0 61.684418 184.0 64.391212 180.0 65.859245 144.0 66.224792 164.0 66.305801 156.0 67.283409 184.0 67.605408 188.0 67.733116 212.0 69.708031 144.0 70.424408 152.0 70.73877 152.0 72.877296 184.0 74.555359 152.0 74.92186 236.0 75.071815 160.0 76.95105 260.0 76.98597 180.0 77.894981 156.0 79.494606 252.0 80.129379 148.0 81.589783 164.0 82.110176 296.0 82.296036 144.0 83.290276 148.0 83.663055 168.0 85.315033 232.0 85.477196 144.0 91.057304 428.0 91.221275 144.0 91.46476 152.0 91.695229 192.0 92.353928 188.0 92.397926 176.0 92.786705 160.0 93.067825 168.0 94.419601 164.0 94.969643 140.0 95.062767 196.0 95.086258 428.0 96.088188 148.0 96.371292 164.0 97.064201 140.0 98.783592 156.0 98.876587 180.0 99.046867 144.0 101.021561 216.0 101.291801 144.0 103.65712 236.0 105.000877 148.0 105.070114 440.0 105.744553 148.0 106.074326 152.0 107.086243 300.0 108.629311 160.0 109.052315 184.0 109.067947 216.0 109.100708 168.0 109.140213 160.0 110.395523 152.0 111.046844 144.0 111.742157 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235.559143 140.0 236.113953 564.0 237.125519 2132.0 237.852676 156.0 238.131912 280.0 239.104523 580.0 239.142334 1728.0 239.189789 192.0 240.107803 152.0 240.148712 472.0 241.086594 196.0 241.12059 144.0 241.158829 496.0 242.11058 176.0 242.164932 124.0 243.115005 192.0 243.142502 312.0 243.180954 196.0 244.127136 104.0 245.099792 164.0 245.132523 248.0 245.192444 148.0 246.104813 208.0 247.111206 644.0 247.146347 516.0 247.958328 184.0 248.119659 992.0 249.089371 100.0 249.126678 1008.0 249.165802 292.0 250.10022 184.0 250.130035 260.0 251.109161 168.0 251.145035 600.0 252.149948 320.0 253.083572 164.0 253.092758 160.0 253.125122 220.0 253.155029 760.0 253.679276 156.0 254.123032 164.0 254.161453 316.0 254.917084 164.0 255.13266 760.0 256.141968 240.0 256.926178 152.0 257.090118 120.0 257.140381 168.0 258.115814 172.0 258.139893 248.0 259.111664 220.0 259.148865 228.0 260.116211 364.0 260.155212 156.0 261.129578 940.0 261.16333 132.0 261.69516 152.0 262.092346 216.0 262.131927 940.0 263.104431 200.0 263.14328 2628.0 263.187225 148.0 263.953796 140.0 264.114075 224.0 264.147522 1120.0 264.363007 160.0 264.766052 192.0 265.122101 460.0 265.159302 3252.0 266.128265 340.0 266.163422 1056.0 266.507996 148.0 267.136841 736.0 267.171265 272.0 268.109009 180.0 268.142181 200.0 268.176575 156.0 269.13504 176.0 271.133392 112.0 272.118988 452.0 272.168579 172.0 273.120026 136.0 274.130493 292.0 275.145477 808.0 276.113098 144.0 276.157318 252.0 277.159241 2084.0 277.25528 200.0 278.131134 320.0 278.162018 780.0 279.136841 1064.0 279.170746 388.0 280.144592 344.0 281.154694 1064.0 281.190399 400.0 282.153259 200.0 282.790558 188.0 283.170105 696.0 284.169312 260.0 285.130493 148.0 285.679626 140.0 286.130585 260.0 287.019562 128.0 287.1427 1672.0 288.150787 372.0 289.127411 140.0 289.159607 372.0 290.130615 276.0 290.165497 224.0 291.135834 152.0 291.179108 152.0 292.152313 200.0 293.111359 152.0 293.152435 1680.0 294.152679 236.0 295.16922 2656.0 296.124481 152.0 296.17334 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367.226715 156.0 371.21463 160.0 371.874481 188.0 377.205963 664.0 378.21936 144.0 379.20517 152.0 380.707916 184.0 383.224396 224.0 385.179108 152.0 385.247131 144.0 389.633209 196.0 395.221771 1656.0 396.227936 608.0 397.212708 140.0 401.679871 164.0 411.225616 148.0 413.047882 152.0 413.2323 26412.0 413.335449 112.0 413.776306 140.0 414.234985 6384.0 415.238739 1000.0 416.235016 192.0 416.339844 108.0 416.413055 96.0 416.894043 112.0 417.276489 120.0 430.256958 164.0 431.246613 1444.0 431.289673 144.0 432.242279 980.0 433.246857 272.0 966.494812 160.0 1222.370605 172.0 1374.077515 156.0 1437.579468 156.0 1448.549927 172.0 1506.313843 164.0 1565.057373 160.0 1594.548462 180.0 1627.131592 180.0 1640.316772 228.0 1641.76001 156.0 1714.260254 148.0 1718.250977 204.0 1733.663696 168.0 1736.158936 196.0 1748.462646 256.0 1754.57666 176.0 1769.355591 140.0 1788.478271 216.0 1790.666016 124.0 1791.063232 208.0 1809.134155 180.0 1821.2771 204.0 1828.682861 140.0 1844.744385 156.0 1883.024292 192.0 1902.342041 208.0 1920.275391 160.0 1969.674683 184.0 1979.42981 164.0 1991.979492 160.0 1997.277222 248.0 1998.949829 180.0 END IONS BEGIN IONS PEPMASS=289.218 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Testosterone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077101 SCANS=1423 45.35603 180.0 45.508968 140.0 45.746597 160.0 46.883358 148.0 47.373878 140.0 47.633148 160.0 47.831264 156.0 48.856594 184.0 48.940102 180.0 48.951241 176.0 49.108723 204.0 49.30463 164.0 49.440559 144.0 51.939316 140.0 52.84837 148.0 53.112034 180.0 55.924587 196.0 56.086941 188.0 56.391434 212.0 56.7957 168.0 58.159763 156.0 59.389599 280.0 59.60453 140.0 60.307281 140.0 60.355206 180.0 60.451111 212.0 60.902264 180.0 61.701687 152.0 61.934853 208.0 62.162331 192.0 63.308243 236.0 63.358929 188.0 64.175858 160.0 64.675888 152.0 65.65435 152.0 66.17305 160.0 66.877586 168.0 67.11869 244.0 67.839706 180.0 67.851181 152.0 68.386703 148.0 69.537056 184.0 69.814507 184.0 69.842773 200.0 70.290932 172.0 70.774162 192.0 70.894615 156.0 71.114319 172.0 71.364624 196.0 71.758606 180.0 72.099586 152.0 72.595604 152.0 74.10244 164.0 74.174416 144.0 75.223732 140.0 77.311218 196.0 77.442528 168.0 77.489822 256.0 78.234467 164.0 78.290817 140.0 78.377129 148.0 78.405327 144.0 79.393578 144.0 80.341629 188.0 81.534157 180.0 81.622246 144.0 82.22393 156.0 82.867683 144.0 83.050774 240.0 83.175972 184.0 83.513939 196.0 83.75238 204.0 84.363686 228.0 84.405731 140.0 84.925842 152.0 85.919182 148.0 86.310471 136.0 87.343742 192.0 87.975456 176.0 88.452141 164.0 89.437599 156.0 91.05265 332.0 92.042526 176.0 93.066811 180.0 93.7845 152.0 94.075775 164.0 94.5532 232.0 95.04776 172.0 95.086922 256.0 95.13858 152.0 95.647888 196.0 96.027832 160.0 96.774323 168.0 96.817406 180.0 97.022118 276.0 97.06546 13316.0 97.098701 172.0 97.380272 152.0 98.068687 892.0 98.578087 156.0 98.678894 140.0 99.07209 260.0 100.855713 200.0 102.602165 152.0 103.395996 156.0 103.857948 196.0 104.28701 208.0 104.734001 184.0 104.870514 164.0 105.07093 364.0 105.194839 156.0 105.454247 168.0 105.478775 160.0 106.027252 140.0 106.0765 188.0 106.12365 160.0 107.051399 176.0 107.083641 508.0 108.089622 132.0 108.874352 212.0 109.065598 16940.0 109.10289 352.0 110.067879 860.0 110.583939 224.0 111.082634 168.0 111.328201 164.0 111.855927 144.0 113.892212 144.0 114.7285 164.0 117.005836 148.0 117.072075 200.0 117.445442 148.0 119.083763 596.0 119.634872 212.0 119.806091 172.0 121.063087 576.0 121.101013 480.0 121.148712 144.0 122.26725 140.0 122.639465 172.0 122.804825 176.0 123.040939 244.0 123.080467 3096.0 123.372322 192.0 123.420959 144.0 124.083145 484.0 124.580086 176.0 125.096008 180.0 126.596405 160.0 126.863037 160.0 127.320763 156.0 128.058075 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189.452209 164.0 189.824966 196.0 189.879822 176.0 190.13884 252.0 190.165146 220.0 190.340851 212.0 190.42598 196.0 191.077454 168.0 191.143433 192.0 192.231949 144.0 193.157501 144.0 193.19899 184.0 194.174011 184.0 195.604935 140.0 195.857895 176.0 196.711594 248.0 197.010391 160.0 197.13295 788.0 197.628265 216.0 198.13884 476.0 199.148682 852.0 199.203857 188.0 199.932068 164.0 200.147339 136.0 200.540405 172.0 201.122726 132.0 201.162888 688.0 201.980423 140.0 202.031342 204.0 202.133057 168.0 203.146545 468.0 203.176971 224.0 203.41423 252.0 204.235428 168.0 204.650909 144.0 205.158234 284.0 205.845657 152.0 206.511536 140.0 206.963684 152.0 209.635117 156.0 210.373474 184.0 211.150681 444.0 211.280899 168.0 212.15094 628.0 213.163498 1712.0 214.17128 116.0 214.399414 152.0 215.14444 444.0 216.145691 340.0 217.156448 508.0 217.194504 144.0 218.013641 176.0 218.163452 148.0 218.726013 152.0 219.173843 428.0 219.591644 140.0 220.577835 232.0 224.163101 144.0 225.165085 152.0 225.538925 188.0 226.167068 140.0 227.179672 856.0 228.107803 148.0 228.252106 164.0 229.16217 172.0 229.202698 244.0 230.162491 332.0 231.173599 316.0 233.188858 168.0 235.400604 180.0 236.173813 144.0 237.395813 168.0 238.177399 204.0 240.259384 156.0 242.774048 184.0 243.174377 112.0 243.213165 280.0 245.190689 264.0 245.688507 172.0 246.472168 144.0 247.238297 160.0 250.780991 212.0 251.181442 160.0 252.419464 144.0 252.479553 220.0 252.963654 152.0 253.195969 4836.0 253.641525 168.0 254.199524 1140.0 255.19838 316.0 256.182068 164.0 256.256958 140.0 256.786133 184.0 256.88501 156.0 258.311249 124.0 258.351288 200.0 259.100403 184.0 260.255035 152.0 260.489471 156.0 262.5784 164.0 264.753418 140.0 266.778076 172.0 268.464661 172.0 269.179321 176.0 269.659546 268.0 270.961914 140.0 271.207458 6044.0 271.437164 188.0 272.209351 1036.0 273.213287 272.0 274.015625 100.0 275.029724 156.0 276.397919 180.0 277.013733 232.0 277.136322 164.0 277.351715 172.0 278.00177 168.0 279.580292 148.0 280.286255 140.0 281.116547 156.0 282.697205 164.0 283.611511 180.0 283.795868 176.0 284.164825 172.0 285.531982 160.0 285.62616 204.0 286.370026 156.0 287.327332 140.0 287.951569 112.0 288.077423 276.0 288.148193 148.0 288.217987 156.0 288.296417 244.0 288.323456 180.0 288.400757 148.0 288.517883 124.0 288.575897 164.0 288.644745 220.0 288.670959 196.0 288.70813 112.0 288.788544 148.0 288.814789 208.0 288.850891 160.0 288.893555 264.0 288.938629 124.0 288.986877 208.0 289.052063 192.0 289.117065 192.0 289.178833 420.0 289.218689 162312.0 289.324005 156.0 289.345612 328.0 289.398376 196.0 289.428223 144.0 289.539612 140.0 289.597504 244.0 289.652252 168.0 289.694305 112.0 289.737732 108.0 289.775085 2888.0 289.825867 180.0 289.914215 220.0 289.965851 124.0 290.001221 124.0 290.058075 168.0 290.096283 208.0 290.177338 152.0 290.220734 35168.0 290.423065 144.0 290.503418 132.0 290.52066 120.0 290.582733 96.0 290.636963 184.0 290.727142 116.0 290.989136 172.0 291.110992 180.0 291.143524 152.0 291.222534 3988.0 291.478729 132.0 291.543182 144.0 291.688568 112.0 291.757904 120.0 291.843872 116.0 291.951813 160.0 292.042969 204.0 292.134369 192.0 292.17868 132.0 292.233643 408.0 292.267365 144.0 292.299988 116.0 292.337189 108.0 292.616638 96.0 292.643372 100.0 292.690979 108.0 292.955231 172.0 293.084442 228.0 330.250732 136.0 397.558411 140.0 1142.312378 204.0 1288.143311 156.0 1306.833252 140.0 1308.251099 144.0 1337.903809 164.0 1341.393188 224.0 1377.859131 236.0 1382.931885 148.0 1393.930054 156.0 1395.684326 152.0 1398.407104 196.0 1445.561035 208.0 1457.792725 220.0 1482.832275 188.0 1489.914795 140.0 1490.022339 172.0 1498.986084 148.0 1499.109375 176.0 1511.40271 144.0 1511.572876 156.0 1525.074951 152.0 1535.040039 156.0 1556.873291 228.0 1585.336548 232.0 1594.057617 216.0 1594.963623 144.0 1607.036621 192.0 1612.778442 240.0 1619.827881 204.0 1621.550537 212.0 1628.530762 156.0 1634.037231 224.0 1635.00293 168.0 1649.981812 156.0 1655.305786 200.0 1660.143555 152.0 1662.06604 168.0 1685.729492 140.0 1686.692749 152.0 1692.731689 196.0 1697.90271 144.0 1698.878784 204.0 1702.462646 192.0 1732.845337 200.0 1738.981812 144.0 1745.794312 216.0 1747.823975 184.0 1752.320068 160.0 1757.656372 212.0 1768.897217 192.0 1777.26123 180.0 1790.021118 228.0 1829.289307 164.0 1834.95459 192.0 1843.045776 168.0 1844.267944 168.0 1848.475586 156.0 1855.842041 176.0 1894.678101 172.0 1905.696533 144.0 1907.625854 208.0 1931.440063 176.0 1940.582764 176.0 1946.768921 140.0 1947.770142 200.0 1947.963379 140.0 1953.395996 148.0 1955.102905 160.0 1963.895508 152.0 1969.641724 208.0 1995.260986 156.0 1996.763672 148.0 1998.809814 204.0 END IONS BEGIN IONS PEPMASS=307.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Fluconazole [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077102 SCANS=1061 45.236797 152.0 47.104378 144.0 47.334145 144.0 47.967518 192.0 48.325207 152.0 48.659229 220.0 49.174286 200.0 49.540638 184.0 49.819809 212.0 51.601334 156.0 51.761585 144.0 51.914921 140.0 52.497341 180.0 53.819305 216.0 54.009289 188.0 54.037083 148.0 56.767185 148.0 56.999863 176.0 57.096073 144.0 57.740055 176.0 59.872177 240.0 60.321175 212.0 61.079887 140.0 61.65321 200.0 62.45438 180.0 62.630672 208.0 64.559074 204.0 64.603859 168.0 64.874496 156.0 65.820541 168.0 66.674263 156.0 67.017616 148.0 67.636566 172.0 67.821655 188.0 68.086769 168.0 69.45076 148.0 69.505501 140.0 69.610085 156.0 69.654922 216.0 70.628387 164.0 70.660172 204.0 71.132759 200.0 71.164658 176.0 72.05056 164.0 72.204376 184.0 72.407471 144.0 72.795822 144.0 74.266983 144.0 74.313301 168.0 75.704201 192.0 76.217827 204.0 76.578842 184.0 76.958099 160.0 77.277946 160.0 78.324257 176.0 78.666344 164.0 78.989723 168.0 79.241112 156.0 79.414833 168.0 79.458954 156.0 80.373718 160.0 80.464745 144.0 80.629082 172.0 80.648743 152.0 80.793587 192.0 81.094421 184.0 81.690559 160.0 81.757133 140.0 82.19101 164.0 83.796074 176.0 85.257416 140.0 86.101898 144.0 86.310715 156.0 89.505348 284.0 89.899323 164.0 90.224197 140.0 91.147232 168.0 91.632423 144.0 92.52623 188.0 92.683289 148.0 94.013771 148.0 95.29586 220.0 96.05706 180.0 97.044678 160.0 97.427383 188.0 98.40226 180.0 98.429901 176.0 99.021133 116.0 99.578514 160.0 99.628174 184.0 99.753372 176.0 99.860741 192.0 100.356598 180.0 100.723801 176.0 101.036659 420.0 102.082657 144.0 102.581978 180.0 104.156296 152.0 104.760445 152.0 104.899017 228.0 105.237679 184.0 105.309151 148.0 105.446037 224.0 106.140022 156.0 106.951515 156.0 108.318466 148.0 109.171494 152.0 110.92952 152.0 111.365967 184.0 111.870628 208.0 111.916946 176.0 112.068596 144.0 113.020859 184.0 115.054871 160.0 115.136009 188.0 115.287689 180.0 115.676956 144.0 116.191277 260.0 116.674492 176.0 116.70459 188.0 117.898804 172.0 119.047348 296.0 119.361572 144.0 120.541336 140.0 121.04512 4912.0 122.048889 300.0 122.111008 176.0 122.293617 180.0 123.025444 160.0 123.777168 144.0 124.480103 180.0 124.773392 148.0 125.416733 200.0 126.513527 180.0 126.892143 160.0 127.035789 9480.0 128.039932 1292.0 128.834366 176.0 129.043961 680.0 129.923279 172.0 130.120728 160.0 131.212784 172.0 131.411209 200.0 131.493347 172.0 133.229019 148.0 134.10112 148.0 134.271729 172.0 135.63588 172.0 136.218948 192.0 137.314621 180.0 138.391891 156.0 138.70816 188.0 138.954391 208.0 139.035889 13872.0 139.090515 160.0 139.885025 204.0 140.038055 900.0 140.78569 148.0 141.015396 1820.0 141.051712 9356.0 142.053177 472.0 142.669388 144.0 143.054779 184.0 145.01825 172.0 145.043396 140.0 145.952103 168.0 146.040848 288.0 148.446518 164.0 149.037994 340.0 149.814896 148.0 149.962219 200.0 150.038055 168.0 150.222 156.0 151.035095 9632.0 151.603439 172.0 151.673187 156.0 152.039505 772.0 153.042511 260.0 153.279358 144.0 153.817001 168.0 154.025055 220.0 154.776245 148.0 154.999176 188.0 155.157806 192.0 155.279312 228.0 156.213242 164.0 156.402359 152.0 163.034943 156.0 163.057816 144.0 163.974045 144.0 164.04213 404.0 164.482803 180.0 165.048035 152.0 165.581055 168.0 165.857758 184.0 166.046326 1488.0 166.320236 120.0 167.047592 288.0 168.063278 480.0 168.508179 96.0 168.821152 244.0 168.991776 104.0 169.046387 31776.0 169.092789 160.0 169.325806 196.0 170.048904 1960.0 171.016022 192.0 171.050934 152.0 171.090378 176.0 172.056625 180.0 172.991989 140.0 173.051804 2296.0 174.051712 260.0 174.379562 164.0 174.874023 160.0 176.032715 228.0 176.292892 156.0 177.045044 676.0 178.047729 252.0 180.059662 108.0 180.717651 172.0 181.030823 216.0 182.041809 152.0 183.570297 224.0 183.699753 180.0 183.885925 192.0 184.193741 164.0 184.712738 212.0 185.048309 224.0 187.056564 612.0 189.068314 152.0 190.07431 148.0 191.705185 164.0 192.052155 132.0 192.681961 264.0 192.875397 176.0 193.058258 1716.0 193.107651 140.0 193.20723 152.0 193.395401 200.0 194.058517 236.0 194.258652 148.0 195.03743 152.0 195.585388 212.0 199.971405 160.0 200.061447 4752.0 200.382538 172.0 201.062485 580.0 201.957733 160.0 207.341751 148.0 208.06781 292.0 209.074753 200.0 211.070114 140.0 216.110504 168.0 218.054718 236.0 218.078232 144.0 219.059799 524.0 219.363541 156.0 219.751343 176.0 219.807861 124.0 220.068634 60028.0 220.186646 216.0 220.241791 136.0 220.490723 116.0 220.549622 168.0 220.581589 124.0 220.768814 136.0 220.818192 116.0 220.849808 144.0 221.070786 6884.0 221.549347 124.0 221.955307 156.0 222.071838 260.0 222.138062 96.0 222.35788 212.0 222.484039 168.0 222.587906 124.0 222.725784 136.0 224.067825 320.0 224.386581 168.0 224.789246 152.0 225.730194 184.0 225.790009 188.0 226.029327 172.0 226.442444 168.0 226.595215 152.0 231.350616 196.0 237.360397 160.0 237.59549 128.0 237.653397 184.0 237.700195 180.0 237.789413 136.0 237.872345 128.0 237.994095 192.0 238.026382 304.0 238.079391 68544.0 238.157257 156.0 238.21962 212.0 238.259369 140.0 238.315628 128.0 238.381134 228.0 238.422623 96.0 238.736725 100.0 239.034088 128.0 239.082123 6656.0 239.789017 108.0 240.087448 700.0 240.37175 96.0 240.598434 288.0 240.739273 96.0 240.900146 136.0 243.725449 132.0 246.359619 204.0 250.483154 160.0 250.74939 152.0 254.142517 196.0 255.77919 168.0 258.076172 148.0 258.418396 176.0 274.178711 140.0 274.722778 180.0 275.164978 204.0 278.639191 152.0 280.066284 212.0 289.101654 7392.0 289.39566 140.0 290.032562 152.0 290.104401 704.0 291.104828 320.0 294.728973 152.0 295.956909 192.0 297.851624 160.0 300.870026 168.0 303.177124 148.0 305.14917 156.0 305.339966 144.0 305.529175 160.0 306.141754 164.0 306.204742 192.0 306.356628 188.0 306.429504 148.0 306.642059 144.0 306.697083 140.0 306.763031 156.0 306.806824 120.0 306.860199 160.0 307.010742 204.0 307.112823 111132.0 307.203583 188.0 307.373138 152.0 307.513885 220.0 307.561798 120.0 307.603607 172.0 307.68277 308.0 307.768829 140.0 307.958435 96.0 308.056274 152.0 308.114624 13144.0 308.252136 108.0 308.348145 124.0 308.478333 192.0 308.662476 136.0 308.76474 260.0 309.119019 1120.0 310.00238 244.0 310.06192 124.0 310.148682 160.0 310.178802 152.0 310.262787 136.0 310.33252 124.0 311.309021 152.0 348.128418 116.0 366.158997 180.0 409.605072 224.0 1130.322754 144.0 1160.051758 144.0 1181.612915 156.0 1197.834839 224.0 1213.716675 144.0 1224.383545 152.0 1234.796265 156.0 1246.840942 156.0 1258.845215 156.0 1259.643311 180.0 1264.656494 196.0 1272.085083 148.0 1331.214111 168.0 1380.453125 200.0 1443.631592 176.0 1459.662354 192.0 1468.305664 144.0 1528.340698 160.0 1577.990479 180.0 1579.334839 196.0 1595.010864 216.0 1613.881104 160.0 1628.297363 160.0 1640.938965 172.0 1653.435181 144.0 1670.433716 184.0 1677.909546 196.0 1678.545532 152.0 1681.049805 184.0 1727.06665 168.0 1740.840942 180.0 1771.802612 196.0 1779.476562 208.0 1798.408936 168.0 1802.800537 216.0 1808.534668 168.0 1820.174683 192.0 1824.125244 144.0 1826.79541 152.0 1832.039307 232.0 1832.678345 160.0 1837.50647 220.0 1845.643677 144.0 1869.215332 148.0 1874.519775 248.0 1887.5802 184.0 1891.430176 144.0 1891.871582 144.0 1892.642212 188.0 1907.938232 148.0 1908.468628 184.0 1908.920776 144.0 1914.646973 200.0 1914.890747 148.0 1916.789917 156.0 1927.225708 160.0 1932.331787 168.0 1948.243896 152.0 1950.141968 216.0 1965.287842 196.0 1989.264648 128.0 1990.249268 184.0 2002.263184 168.0 END IONS BEGIN IONS PEPMASS=180.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="1-(2,6-dimethylphenoxy)propan-2-amine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(N)COc1c(C)cccc1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077103 SCANS=1063 48.938694 204.0 49.369877 172.0 49.431431 176.0 49.627533 176.0 51.79023 188.0 52.194939 180.0 53.061264 152.0 53.615501 124.0 57.430431 148.0 57.734005 156.0 58.234142 160.0 62.047661 152.0 62.969784 164.0 64.00853 148.0 64.62146 204.0 65.605957 200.0 66.825485 184.0 67.929878 204.0 68.28138 196.0 68.581039 224.0 69.542015 140.0 70.934822 188.0 71.820976 200.0 72.860367 160.0 73.358994 152.0 73.996231 144.0 75.450012 140.0 77.363708 160.0 81.130272 192.0 82.189613 148.0 84.520943 140.0 85.146057 172.0 88.92971 160.0 90.210968 180.0 91.054955 720.0 91.61718 168.0 92.271782 168.0 92.821297 168.0 93.069382 316.0 93.503273 192.0 94.566719 176.0 95.148254 184.0 95.830917 164.0 97.229065 160.0 99.128181 200.0 99.940315 184.0 100.145363 184.0 101.662804 172.0 102.045471 168.0 103.055305 3128.0 103.994087 176.0 104.057495 416.0 104.481544 160.0 105.025444 160.0 105.070221 9020.0 105.507362 148.0 106.073357 560.0 106.671768 148.0 107.048279 348.0 107.085678 784.0 107.749565 200.0 108.047279 200.0 108.610733 148.0 109.177734 140.0 110.238838 204.0 115.054871 176.0 118.580086 220.0 118.94709 224.0 119.085831 312.0 119.201195 176.0 119.984764 256.0 120.056252 500.0 120.104698 168.0 121.065414 9456.0 121.099205 140.0 122.07029 544.0 122.093414 168.0 123.081665 288.0 123.456299 160.0 124.089584 144.0 125.586189 164.0 126.632202 152.0 127.053619 152.0 127.815277 200.0 128.200348 192.0 128.51828 176.0 130.077347 312.0 133.072678 496.0 134.082687 144.0 135.080673 3664.0 135.113113 360.0 136.037186 168.0 136.083221 424.0 136.123093 352.0 138.06897 168.0 140.95639 156.0 143.085724 152.0 144.874481 160.0 145.101486 1240.0 146.298553 160.0 148.092682 204.0 156.397369 224.0 156.94545 140.0 159.961868 196.0 160.097824 176.0 160.988022 196.0 162.740295 244.0 163.112442 15656.0 163.411285 140.0 163.575089 196.0 164.115646 2200.0 164.151779 152.0 165.111877 300.0 165.294327 192.0 167.736771 156.0 178.078522 152.0 179.142334 312.0 179.699692 148.0 179.825104 228.0 180.060059 156.0 180.105057 188.0 180.139008 20412.0 180.193619 160.0 180.321884 172.0 180.343018 100.0 181.141144 2180.0 182.141235 216.0 182.192123 160.0 182.662384 120.0 219.167084 204.0 1373.31897 168.0 1390.713989 208.0 1480.188843 164.0 1486.850586 164.0 1556.04834 172.0 1570.496338 208.0 1581.906494 164.0 1597.993042 144.0 1617.513184 172.0 1666.888916 144.0 1741.272705 196.0 1747.598755 140.0 1752.894531 152.0 1776.287476 172.0 1798.847778 184.0 1801.330444 188.0 1810.922363 180.0 1818.748413 168.0 1828.582275 196.0 1831.834839 188.0 1840.388916 176.0 1844.267334 248.0 1847.465454 160.0 1850.529297 168.0 1855.592773 148.0 1879.943848 176.0 1888.185547 164.0 1927.435425 176.0 1929.647949 152.0 1932.506836 156.0 1934.073242 152.0 1935.500244 164.0 1950.563843 180.0 1952.313477 164.0 1953.24585 192.0 1969.596924 152.0 1976.519287 152.0 1982.824341 164.0 END IONS BEGIN IONS PEPMASS=180.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_C2_D11_BB3_01_15706.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="1-(2,6-dimethylphenoxy)propan-2-amine" [M+H] 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1765.459229 144.0 1766.061401 204.0 1783.325195 216.0 1802.041382 228.0 1825.946167 176.0 1827.196533 172.0 1836.967896 168.0 1840.279175 192.0 1872.617188 172.0 1880.152344 176.0 1915.97229 152.0 1930.216553 144.0 1937.49939 192.0 1939.741943 192.0 1969.907471 156.0 1986.762817 176.0 1989.061157 184.0 END IONS BEGIN IONS PEPMASS=417.239 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_E2_F11_BB4_01_15707.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=RAMIPRIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077105 SCANS=1296 45.703545 164.0 58.487885 160.0 58.568584 216.0 62.177666 180.0 63.49662 164.0 65.052361 144.0 82.453011 160.0 86.538033 164.0 88.500519 188.0 91.051971 148.0 97.908989 172.0 108.243568 248.0 111.138901 196.0 111.487183 140.0 115.05545 148.0 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379.114319 280.0 380.134949 148.0 381.126404 164.0 397.031586 184.0 397.126373 2684.0 398.130676 712.0 399.13446 328.0 399.339447 128.0 415.133514 192.0 416.126862 152.0 417.194489 168.0 417.241058 1552.0 418.242371 460.0 420.38858 140.0 540.261108 168.0 1342.511475 172.0 1426.474487 216.0 1701.737183 172.0 END IONS BEGIN IONS PEPMASS=412.194 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_E2_F11_BB4_01_15707.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=fluvastatin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077106 SCANS=1869 50.823524 160.0 110.912476 184.0 116.036568 200.0 119.086021 220.0 122.249298 176.0 123.045006 200.0 159.059052 164.0 168.009705 224.0 178.083389 200.0 178.81987 144.0 194.689651 172.0 196.069946 260.0 197.078293 820.0 204.078613 140.0 205.083344 152.0 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156.0 1881.973755 176.0 1889.371948 184.0 1897.615967 176.0 1953.581421 160.0 1961.982666 176.0 1977.467407 168.0 1982.42688 184.0 1991.467163 176.0 END IONS BEGIN IONS PEPMASS=417.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_E2_F11_BB4_01_15707.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=DEPO-MEDROL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077109 SCANS=1440 44.902611 180.0 45.859928 172.0 47.514923 176.0 47.855778 184.0 48.141212 164.0 50.027786 152.0 50.605217 188.0 50.979694 148.0 51.299942 180.0 52.443836 160.0 54.120346 168.0 54.625206 140.0 58.910278 204.0 59.487602 164.0 60.392113 148.0 60.588707 152.0 60.911377 156.0 62.089806 156.0 62.78336 196.0 63.325451 160.0 64.410233 160.0 65.641228 144.0 65.800964 188.0 66.56897 140.0 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1961.302979 152.0 END IONS BEGIN IONS PEPMASS=213.034 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Zonisamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NS(=O)(=O)Cc1noc2ccccc12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077113 SCANS=1107 49.101521 148.0 73.270058 176.0 87.447533 176.0 92.045921 160.0 95.085724 188.0 96.726883 140.0 97.692352 152.0 102.030289 316.0 104.051437 264.0 105.033386 140.0 105.088226 152.0 120.045288 316.0 121.046455 156.0 130.042038 480.0 132.045151 4144.0 133.046158 376.0 135.054306 192.0 147.045135 148.0 148.232544 152.0 148.256775 148.0 149.070587 632.0 150.056091 2636.0 151.057785 256.0 152.058929 140.0 165.101746 148.0 211.164215 176.0 212.728882 144.0 213.033264 3300.0 213.143143 824.0 214.036285 292.0 214.14064 148.0 215.037537 216.0 215.079681 164.0 215.139267 164.0 217.947983 176.0 280.088379 156.0 1294.244873 144.0 1491.982788 152.0 1660.971191 140.0 1665.719849 152.0 1874.270264 144.0 1987.702026 164.0 END IONS BEGIN IONS PEPMASS=393.21 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Dexamethasone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@@H]1C[C@H]2[C@@H]3CC/C/4=C/C(=O)/C=C\[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077114 SCANS=1237 45.569202 144.0 45.855831 204.0 46.083889 168.0 46.50098 164.0 46.939034 192.0 47.758015 204.0 48.383129 140.0 48.903683 208.0 49.193619 208.0 50.446709 160.0 51.979252 140.0 52.974087 216.0 53.222755 200.0 53.379021 176.0 53.578426 188.0 54.026615 208.0 54.259472 152.0 54.461983 176.0 54.497795 200.0 54.791492 180.0 55.714664 164.0 56.244801 148.0 56.319458 148.0 56.370255 140.0 56.844952 168.0 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373.571594 152.0 374.204803 4104.0 375.055054 132.0 375.205322 1376.0 376.201355 260.0 376.719299 156.0 390.221405 172.0 392.177887 232.0 392.335571 200.0 393.209259 2592.0 394.208618 1348.0 395.220001 184.0 410.953857 140.0 419.857788 148.0 451.961273 160.0 1162.807495 164.0 1179.692993 152.0 1258.063232 140.0 1368.221191 228.0 1449.401123 148.0 1478.65918 188.0 1537.80249 284.0 1542.309326 156.0 1558.955811 180.0 1579.272827 220.0 1580.182495 156.0 1607.33252 168.0 1633.024292 172.0 1636.210938 288.0 1643.859985 144.0 1647.921509 172.0 1648.115356 168.0 1648.357788 180.0 1660.744263 168.0 1684.267578 160.0 1698.592163 160.0 1708.75415 168.0 1734.055664 176.0 1763.168213 168.0 1774.158447 160.0 1778.008423 208.0 1789.120483 164.0 1801.77063 172.0 1837.018555 148.0 1855.842163 152.0 1874.761719 164.0 1876.468384 180.0 1885.229614 160.0 1886.119751 164.0 1889.630737 188.0 1902.161987 220.0 1911.252563 172.0 1942.091064 176.0 1943.87207 144.0 1947.014771 196.0 1952.805786 196.0 1956.352661 256.0 1971.797485 152.0 1978.697021 172.0 1980.547852 160.0 1981.229858 160.0 1983.463013 208.0 END IONS BEGIN IONS PEPMASS=447.06 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Cefuroxime [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3occc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077115 SCANS=1092 45.670002 188.0 51.572498 144.0 55.960033 164.0 70.62973 148.0 78.487785 172.0 97.497665 140.0 111.006569 140.0 115.556564 180.0 116.004158 160.0 123.982605 152.0 126.05442 200.0 133.038391 364.0 133.095184 224.0 134.022141 288.0 136.429138 144.0 140.015182 160.0 140.678787 188.0 142.006226 160.0 143.516296 172.0 151.035233 136.0 151.972992 212.0 155.81723 156.0 157.029495 148.0 161.971115 152.0 162.054718 168.0 168.029968 148.0 168.983322 176.0 172.538605 156.0 173.034729 368.0 173.998184 512.0 175.005936 1524.0 176.00975 324.0 177.003647 144.0 177.040726 168.0 177.993332 748.0 178.999756 776.0 179.24823 160.0 181.056671 112.0 181.989929 168.0 184.03894 172.0 189.009262 168.0 190.016541 464.0 191.013412 116.0 191.043655 288.0 192.008347 1532.0 192.043396 172.0 193.012878 136.0 193.034836 144.0 194.009705 168.0 195.01384 148.0 195.979919 220.0 196.044022 184.0 197.001022 160.0 197.350372 152.0 200.016388 192.0 201.038589 156.0 201.789948 192.0 204.974609 332.0 205.014496 148.0 207.02565 180.0 209.058121 160.0 209.801239 184.0 210.017502 180.0 210.055008 152.0 211.601089 156.0 211.966034 144.0 217.011856 224.0 218.013519 280.0 220.928635 168.0 221.002594 164.0 222.000839 164.0 222.98671 248.0 231.035263 1656.0 232.026047 192.0 232.05542 172.0 242.029144 204.0 242.100357 160.0 243.037827 160.0 244.005539 180.0 244.058029 168.0 247.089996 144.0 249.038116 180.0 250.038727 144.0 253.000366 172.0 255.033691 144.0 262.000122 160.0 265.247803 188.0 266.036774 440.0 267.039276 400.0 270.259888 164.0 271.051636 140.0 275.008698 1060.0 276.013824 504.0 277.00473 148.0 278.063995 140.0 282.094818 176.0 282.853088 156.0 284.015778 140.0 285.049835 144.0 285.920807 148.0 286.651581 176.0 292.024261 216.0 292.075989 328.0 293.028259 216.0 293.037628 204.0 295.014679 164.0 296.014862 124.0 298.060364 876.0 299.063019 468.0 299.172485 152.0 299.416962 220.0 300.064758 164.0 306.065826 208.0 310.030609 144.0 311.032257 240.0 312.048187 112.0 313.041199 172.0 314.055634 2660.0 314.387817 152.0 314.603119 144.0 315.055298 372.0 316.065704 664.0 317.074829 328.0 317.107483 180.0 318.437958 148.0 320.069794 192.0 321.072968 156.0 323.104004 140.0 324.024109 188.0 325.552124 212.0 327.011749 236.0 328.575623 148.0 331.395691 192.0 333.558624 152.0 336.070709 360.0 339.551758 204.0 341.070343 200.0 341.93576 152.0 342.051636 12428.0 342.221802 148.0 343.05542 1716.0 344.048126 668.0 345.525024 144.0 349.075806 136.0 350.079376 304.0 355.01828 312.0 357.59317 212.0 357.950806 176.0 358.045227 504.0 358.10144 180.0 358.907898 140.0 359.076202 1288.0 360.063324 1548.0 360.17215 164.0 361.064819 288.0 362.002655 144.0 362.058228 220.0 363.067535 180.0 364.061188 152.0 366.073486 152.0 366.119171 176.0 367.617371 204.0 368.518494 184.0 385.091705 200.0 385.275299 148.0 386.041504 10432.0 386.673187 136.0 386.973846 144.0 387.045013 1336.0 388.041473 664.0 389.039978 180.0 390.044342 244.0 401.999481 112.0 403.06897 372.0 404.05484 156.0 405.073486 396.0 405.995636 132.0 406.050049 144.0 406.928833 188.0 410.0383 152.0 420.020477 312.0 421.02356 172.0 428.121399 172.0 429.149628 240.0 438.021729 148.0 439.032715 148.0 444.622314 104.0 447.057861 2452.0 447.428162 144.0 448.058624 852.0 448.992096 164.0 449.061707 192.0 449.267731 164.0 450.308167 216.0 1896.401611 172.0 END IONS BEGIN IONS PEPMASS=403.213 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=CORTISONE ACETATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077116 SCANS=1389 51.636818 140.0 62.182243 164.0 63.25565 196.0 63.588509 164.0 63.640896 140.0 67.111809 148.0 74.187729 152.0 93.070267 204.0 96.936371 176.0 99.581978 216.0 101.345459 160.0 105.071823 164.0 105.588608 212.0 107.086945 368.0 108.104652 140.0 114.491364 172.0 119.084747 212.0 121.064461 536.0 121.098579 316.0 122.068596 156.0 123.084427 400.0 130.079193 168.0 133.062988 160.0 133.079056 228.0 135.081757 168.0 135.119064 160.0 136.085236 164.0 139.096832 180.0 143.087372 152.0 144.089035 180.0 145.06572 176.0 145.102219 460.0 147.081833 256.0 148.080627 164.0 149.004013 168.0 149.096344 336.0 150.475037 200.0 153.086426 196.0 155.740158 208.0 157.107086 176.0 159.086792 164.0 161.098404 352.0 163.069443 140.0 163.11084 2448.0 164.118286 300.0 164.986557 220.0 165.088501 152.0 169.099686 160.0 171.079071 156.0 171.114059 364.0 172.630051 212.0 173.095825 408.0 173.127258 164.0 174.110687 160.0 175.110092 148.0 175.149597 172.0 176.114975 180.0 177.092316 164.0 181.09697 148.0 182.105942 140.0 183.115128 316.0 185.091705 192.0 187.111084 124.0 187.380356 168.0 189.098267 180.0 189.120956 128.0 189.152695 212.0 190.098251 140.0 191.102448 132.0 195.111481 144.0 196.122162 172.0 198.136749 148.0 199.108231 140.0 200.108322 148.0 201.123169 188.0 203.106674 168.0 208.119247 172.0 209.133163 148.0 213.09465 152.0 213.171219 180.0 219.113342 168.0 219.139435 160.0 221.122604 132.0 223.115921 192.0 225.077637 172.0 225.131271 116.0 227.133575 140.0 228.079498 140.0 232.134155 156.0 234.112442 168.0 235.145706 156.0 237.121674 156.0 237.157806 288.0 239.099518 196.0 239.140198 128.0 240.165527 152.0 241.121933 156.0 241.153519 192.0 242.168625 168.0 243.172943 280.0 248.135941 144.0 251.098053 156.0 251.13591 144.0 254.163422 144.0 255.140274 140.0 255.16391 176.0 256.147247 164.0 257.147705 120.0 257.186737 152.0 258.160919 152.0 263.128754 260.0 265.156006 280.0 265.828217 144.0 266.124023 172.0 267.144165 148.0 267.172699 320.0 269.163361 192.0 269.844391 176.0 279.178467 420.0 280.188568 192.0 281.171326 160.0 283.172852 648.0 284.179626 176.0 285.036255 176.0 285.178345 296.0 285.362274 160.0 289.161163 96.0 290.071747 172.0 295.171173 144.0 297.194519 240.0 298.190826 248.0 299.113831 236.0 299.166901 212.0 300.167999 152.0 301.178223 468.0 307.17157 132.0 308.168091 400.0 313.179382 276.0 318.594086 140.0 325.176483 424.0 326.183502 136.0 339.196747 172.0 340.20697 140.0 342.181244 180.0 343.190674 1624.0 343.264435 200.0 344.193604 784.0 349.375763 152.0 357.204468 120.0 361.20282 516.0 361.896454 152.0 362.202332 488.0 363.203278 148.0 377.748993 140.0 383.246368 208.0 385.197021 452.0 386.200806 104.0 387.203491 148.0 401.185608 248.0 401.27536 172.0 402.36853 172.0 402.49231 148.0 403.211975 14524.0 403.272247 208.0 403.335754 176.0 403.52536 108.0 403.744904 96.0 404.015045 136.0 404.099182 100.0 404.218292 3676.0 404.280518 184.0 405.215668 1264.0 406.22287 156.0 406.882599 108.0 406.979614 180.0 445.350647 144.0 1958.966309 148.0 1973.713989 144.0 2001.727417 188.0 END IONS BEGIN IONS PEPMASS=278.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Azathioprine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Cn1cnc([N+](=O)[O-])c1Sc2[nH]cnc3ncnc23 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077117 SCANS=1039 45.37326 192.0 48.213005 144.0 53.193062 160.0 53.738808 280.0 53.816166 164.0 54.692841 160.0 55.876724 168.0 56.02858 156.0 59.127342 156.0 59.481403 200.0 59.54282 152.0 60.353394 168.0 63.001118 184.0 67.252174 140.0 71.945557 168.0 72.817604 156.0 73.505379 148.0 75.247574 148.0 76.971756 140.0 79.324081 152.0 84.447426 240.0 84.980507 152.0 85.797089 212.0 87.29129 148.0 88.858414 140.0 88.956001 144.0 91.158264 188.0 92.916824 140.0 94.835556 148.0 99.403412 168.0 99.830505 244.0 100.449921 240.0 100.976898 188.0 102.666245 176.0 104.527916 140.0 104.739655 144.0 104.839485 192.0 105.43335 176.0 106.57885 140.0 107.082855 164.0 108.041756 144.0 109.025536 288.0 112.011261 176.0 112.103966 156.0 113.016106 652.0 115.011078 144.0 115.813522 204.0 116.238007 212.0 116.58374 192.0 116.626724 192.0 117.436302 264.0 117.593803 176.0 117.998001 156.0 119.034836 980.0 120.043114 628.0 121.030823 172.0 121.050529 512.0 121.070244 172.0 125.004295 416.0 125.331535 200.0 125.989708 152.0 126.954407 144.0 129.007858 140.0 130.199677 156.0 130.42688 144.0 132.730438 200.0 133.416931 152.0 134.057709 364.0 134.915405 164.0 135.026398 144.0 135.066895 180.0 135.239258 156.0 135.869553 188.0 135.999496 160.0 136.038956 948.0 137.008026 192.0 137.046585 760.0 137.570724 160.0 140.461777 140.0 141.756622 184.0 141.8759 172.0 141.976944 196.0 142.007874 30948.0 142.902512 136.0 143.009979 860.0 143.313782 180.0 144.002777 1652.0 144.143829 120.0 145.047241 436.0 146.047043 140.0 147.067352 188.0 148.068695 276.0 148.688507 168.0 149.05336 164.0 151.012802 184.0 152.015533 1988.0 152.99057 144.0 153.017487 452.0 153.401962 204.0 157.050232 116.0 158.060837 656.0 158.186218 200.0 159.008606 160.0 159.054199 168.0 159.946106 168.0 160.064713 312.0 161.121246 180.0 163.008804 148.0 164.015182 3156.0 164.090637 180.0 164.943283 148.0 165.022476 2400.0 166.016434 156.0 166.049393 148.0 166.75029 212.0 167.022644 232.0 168.027496 184.0 168.991196 168.0 170.193832 140.0 171.053238 176.0 172.063293 1356.0 173.064301 488.0 174.079239 1168.0 176.010666 596.0 176.059708 172.0 177.022552 1876.0 177.059372 156.0 177.128235 168.0 178.028229 280.0 179.022064 164.0 185.055679 484.0 186.066956 180.0 186.104965 144.0 187.074539 292.0 187.669464 224.0 188.017563 296.0 190.030884 476.0 190.859344 192.0 191.026779 388.0 191.07663 164.0 191.450974 196.0 192.011658 372.0 193.118271 164.0 194.015106 144.0 195.036636 144.0 196.005127 192.0 198.072815 192.0 198.703278 212.0 199.072693 4072.0 199.200165 140.0 200.012817 172.0 200.075989 688.0 201.07428 168.0 201.528625 128.0 202.404053 164.0 204.034088 3836.0 204.126465 248.0 205.042786 3676.0 206.046234 488.0 207.035736 352.0 208.129776 152.0 212.067612 172.0 215.024399 360.0 216.009216 196.0 216.232529 164.0 217.027527 236.0 217.428284 156.0 221.032333 160.0 222.253113 188.0 224.439331 148.0 231.007721 180.0 231.045486 3184.0 231.610092 140.0 231.670685 144.0 232.053345 21904.0 232.103638 212.0 232.301224 208.0 232.811127 148.0 233.055038 2680.0 234.05101 1184.0 237.103531 224.0 248.048782 516.0 249.043091 296.0 249.674515 164.0 250.037933 172.0 264.041687 176.0 276.171753 156.0 277.151398 192.0 278.046417 4612.0 279.048187 564.0 280.047485 248.0 1230.263428 164.0 1249.430542 152.0 1274.018555 148.0 1366.491943 172.0 1377.705322 148.0 1391.836792 152.0 1426.533203 236.0 1427.826538 188.0 1433.442383 176.0 1439.046753 208.0 1450.022827 168.0 1475.355103 144.0 1530.545044 192.0 1530.708496 196.0 1584.236206 172.0 1604.118652 264.0 1611.396851 160.0 1711.766968 152.0 1721.406738 176.0 1748.357178 160.0 1755.396484 180.0 1772.934937 156.0 1790.80481 168.0 1792.41394 220.0 1797.439575 172.0 1808.637451 148.0 1808.857544 272.0 1814.974243 152.0 1821.670532 200.0 1891.933228 140.0 1939.943115 212.0 1941.424927 148.0 1973.185547 252.0 1976.59082 156.0 1980.946777 160.0 END IONS BEGIN IONS PEPMASS=379.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Mefloquine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=O[C@H]([C@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg 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SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Brc1c(NC2=NCCN2)ccc3nccnc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077120 SCANS=971 46.036564 152.0 48.412155 232.0 49.123791 176.0 50.609352 168.0 61.029354 176.0 68.177444 192.0 71.702576 172.0 73.091217 196.0 73.894859 192.0 75.064583 192.0 82.496208 184.0 90.685593 148.0 91.870239 140.0 97.987564 172.0 99.911934 160.0 103.116325 196.0 111.143204 192.0 116.044823 156.0 117.552658 180.0 119.033302 156.0 125.665825 148.0 125.694832 252.0 126.799561 192.0 127.187584 172.0 127.654892 152.0 128.930847 168.0 131.068497 192.0 132.290375 160.0 135.79747 172.0 136.682571 180.0 142.038498 168.0 143.056854 188.0 144.049179 160.0 144.070007 184.0 146.066757 160.0 147.052246 184.0 147.60788 140.0 151.132492 164.0 156.05484 440.0 158.072113 800.0 159.064957 248.0 159.216782 140.0 160.133224 348.0 163.695496 164.0 165.708252 212.0 168.231171 148.0 170.068314 544.0 171.066727 620.0 172.072067 120.0 173.654007 192.0 173.924255 144.0 183.066101 168.0 183.146194 204.0 184.063766 400.0 184.773972 164.0 185.082703 288.0 186.075089 308.0 187.08075 148.0 194.955002 228.0 195.070984 272.0 196.077347 148.0 197.912643 148.0 207.874054 144.0 208.882492 140.0 208.951523 144.0 211.074753 152.0 212.038361 152.0 212.093475 8508.0 213.096466 2152.0 214.09523 168.0 214.835571 152.0 217.601196 180.0 217.750946 176.0 223.978546 244.0 224.979065 156.0 225.976608 128.0 227.538742 144.0 227.959244 160.0 229.428055 212.0 232.643845 160.0 233.966263 188.0 234.947556 148.0 234.975418 152.0 235.958435 224.0 236.99292 140.0 239.512039 180.0 247.990738 104.0 248.977234 1884.0 249.996918 464.0 250.89621 148.0 250.974716 1612.0 251.915527 192.0 251.997162 760.0 252.917908 140.0 259.130981 140.0 260.539398 144.0 264.994873 184.0 270.053619 144.0 271.016083 172.0 272.505676 144.0 273.933441 168.0 274.991119 372.0 276.989471 292.0 277.986938 172.0 283.40213 324.0 285.251312 172.0 289.482178 168.0 291.192688 180.0 291.684052 172.0 291.956055 144.0 292.02002 33240.0 292.195618 140.0 292.287598 140.0 292.654388 108.0 293.022339 4004.0 293.100677 208.0 293.132263 184.0 293.166626 140.0 293.241425 124.0 293.47818 152.0 293.710083 164.0 293.890228 232.0 294.018158 27520.0 294.132935 208.0 294.182861 212.0 294.754211 172.0 294.881195 200.0 295.01944 2936.0 297.160645 128.0 307.337891 140.0 307.902191 116.0 324.823334 188.0 334.518738 160.0 424.355316 140.0 777.981384 148.0 1145.510132 192.0 END IONS BEGIN IONS PEPMASS=261.034 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Cytoxan [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=ClCCN(CCCl)P1(=O)NCCCO1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077121 SCANS=1137 45.003937 180.0 45.160294 184.0 47.020844 144.0 51.461048 196.0 51.840107 184.0 54.516289 144.0 56.464382 156.0 64.539551 228.0 65.362419 148.0 68.439003 148.0 74.500053 152.0 77.456116 164.0 78.877533 204.0 80.893387 144.0 81.483398 224.0 81.81971 172.0 82.451035 140.0 83.924744 120.0 91.988571 156.0 96.103386 140.0 101.59005 196.0 101.652245 212.0 102.010902 188.0 102.285332 156.0 104.026047 164.0 105.57225 168.0 106.005348 332.0 106.018402 252.0 106.041748 1316.0 108.03949 980.0 110.000244 112.0 111.373795 184.0 111.541893 140.0 112.014496 316.0 112.726357 184.0 113.151505 180.0 113.490501 180.0 113.617752 168.0 113.970192 200.0 117.87442 196.0 118.590752 188.0 120.020447 2696.0 122.033409 180.0 123.027016 144.0 125.572159 184.0 127.987938 172.0 128.044235 188.0 128.612411 184.0 130.451736 168.0 132.018127 144.0 134.527161 168.0 135.030869 144.0 138.03067 696.0 140.003204 9140.0 141.004776 220.0 141.286057 144.0 141.399643 176.0 141.65773 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PEPMASS=366.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=AMOXICILLIN CRYSTALLINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077122 SCANS=1103 44.898552 300.0 46.861336 180.0 47.01815 144.0 47.316139 156.0 47.753883 192.0 48.329147 160.0 50.13195 160.0 54.023682 184.0 56.660519 156.0 59.160999 164.0 59.588886 200.0 60.700226 164.0 66.979851 236.0 70.892609 140.0 71.991127 216.0 72.273422 244.0 82.182037 192.0 82.729652 280.0 83.102997 172.0 85.963066 196.0 87.038551 152.0 87.110977 188.0 90.820297 164.0 93.028099 208.0 93.312431 240.0 94.031013 168.0 95.027512 168.0 96.048836 164.0 96.076149 184.0 97.012619 148.0 98.080276 168.0 101.061218 184.0 101.279427 148.0 103.29435 196.0 104.052269 172.0 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348.091949 140.0 348.885132 156.0 349.017731 144.0 349.084747 12076.0 349.623627 96.0 350.087067 2776.0 350.130646 224.0 350.273529 136.0 351.087463 880.0 352.091461 268.0 352.732208 140.0 353.063477 172.0 356.592865 196.0 357.600311 1076.0 357.664795 172.0 357.819153 240.0 358.095581 336.0 358.600677 568.0 360.095734 184.0 361.079376 148.0 361.105865 172.0 363.103973 132.0 364.062744 468.0 365.078064 144.0 365.210449 140.0 365.396088 144.0 365.62439 160.0 366.029816 112.0 366.06665 116.0 366.111969 7096.0 366.185577 100.0 366.214508 164.0 366.447632 124.0 366.613647 2008.0 367.11322 1144.0 367.263489 132.0 367.612549 348.0 368.120972 312.0 368.617981 208.0 369.107239 140.0 369.161285 152.0 374.980835 160.0 383.133881 136.0 385.150146 332.0 392.100708 168.0 396.11795 620.0 397.104279 216.0 399.133575 148.0 407.117706 196.0 412.163239 112.0 413.144714 508.0 414.171692 200.0 421.110809 324.0 422.124023 108.0 423.13327 392.0 424.139343 296.0 425.128235 108.0 428.218445 160.0 431.151794 156.0 433.104614 148.0 441.156525 144.0 447.137848 216.0 449.160278 164.0 450.15976 136.0 470.133759 396.0 470.200562 180.0 471.136932 140.0 472.14325 124.0 480.144318 144.0 487.165131 232.0 498.13623 312.0 499.145691 252.0 511.154175 152.0 514.163574 168.0 526.174316 148.0 527.160034 292.0 528.156799 164.0 536.169556 132.0 544.188538 168.0 554.781006 140.0 555.148193 708.0 556.152832 208.0 565.118652 300.0 571.184082 96.0 571.395569 140.0 572.177612 744.0 572.766602 144.0 573.185852 260.0 582.143738 260.0 599.127319 128.0 599.206055 252.0 600.17926 296.0 602.176453 140.0 615.129456 156.0 624.325317 152.0 714.195679 516.0 716.176453 116.0 920.104675 148.0 1439.703247 144.0 1575.873291 180.0 1625.970093 232.0 1677.355957 200.0 1833.906006 148.0 1877.382202 216.0 1890.86792 176.0 1939.749634 176.0 1951.663086 152.0 1965.959717 180.0 1975.811646 160.0 1985.661621 180.0 1988.234497 224.0 1988.633789 172.0 1992.443237 148.0 END IONS BEGIN IONS PEPMASS=210.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003106_G2_H11_BB5_01_15708.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Minoxidil [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=Nc1nc(cc(=N)n1O)N2CCCCC2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077123 SCANS=1042 45.041382 152.0 45.184422 164.0 46.320648 140.0 46.412807 144.0 46.868721 156.0 47.208057 208.0 48.039028 188.0 48.090084 152.0 49.063885 204.0 49.288597 192.0 49.312355 144.0 49.379467 224.0 49.58107 196.0 49.672207 160.0 50.514595 172.0 51.157436 160.0 51.287064 168.0 51.503948 176.0 51.515377 160.0 51.542522 172.0 51.71986 156.0 51.7714 180.0 51.79718 152.0 52.200478 184.0 52.500011 148.0 52.58802 152.0 52.624107 212.0 52.644325 204.0 52.70644 156.0 52.81776 168.0 53.200321 244.0 53.521633 184.0 53.933037 144.0 53.988594 156.0 54.022236 140.0 54.063202 144.0 54.57515 180.0 54.71492 144.0 54.905003 152.0 55.151569 152.0 55.641903 160.0 56.05093 148.0 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210.215759 224.0 210.244171 160.0 210.339233 236.0 210.405991 344.0 210.578049 148.0 210.610428 2392.0 210.642136 136.0 210.673019 180.0 210.760315 140.0 210.973434 156.0 211.047104 208.0 211.137985 18024.0 211.197845 144.0 211.361954 100.0 212.139008 1568.0 212.188629 144.0 212.539093 96.0 212.582748 108.0 212.60318 136.0 212.681061 256.0 212.841278 128.0 212.865631 168.0 213.833221 136.0 217.518738 112.0 223.837433 152.0 224.997253 164.0 225.121735 1192.0 226.123322 176.0 439.119019 140.0 692.999268 140.0 1075.872925 160.0 1094.894775 168.0 1111.998291 140.0 1133.317871 144.0 1199.883545 260.0 1299.061401 148.0 1328.690918 188.0 1355.639404 232.0 1365.410645 224.0 1369.716309 156.0 1380.218262 152.0 1435.145996 188.0 1454.171387 228.0 1493.390381 156.0 1507.970215 168.0 1510.668823 180.0 1519.818481 148.0 1525.651245 152.0 1544.93689 152.0 1547.206421 228.0 1560.197998 152.0 1563.332642 160.0 1567.659668 160.0 1577.762695 192.0 1582.287964 208.0 1583.659058 132.0 1590.889526 252.0 1604.03894 156.0 1636.323853 172.0 1645.038696 188.0 1661.872192 220.0 1671.907715 148.0 1675.245972 160.0 1679.337891 180.0 1689.982178 216.0 1701.858765 180.0 1703.706665 168.0 1709.683472 196.0 1725.331421 156.0 1748.640137 180.0 1748.889893 176.0 1751.154541 172.0 1755.988525 188.0 1758.299561 144.0 1759.368042 140.0 1762.566895 180.0 1776.540405 204.0 1780.628052 224.0 1785.822144 164.0 1793.821411 144.0 1799.178223 148.0 1810.144409 172.0 1816.712891 152.0 1819.250366 224.0 1824.109375 144.0 1825.690796 180.0 1827.298462 176.0 1828.557861 248.0 1833.361084 148.0 1840.389893 152.0 1856.099731 212.0 1856.897217 148.0 1860.097656 160.0 1866.781982 180.0 1867.521606 272.0 1870.860229 164.0 1881.861084 164.0 1882.102905 204.0 1884.771973 188.0 1885.592896 176.0 1890.704102 152.0 1894.089355 180.0 1900.730347 144.0 1902.882812 172.0 1904.133301 164.0 1906.39209 140.0 1908.400024 144.0 1911.496582 184.0 1912.375488 268.0 1916.60791 272.0 1924.222168 144.0 1925.130249 220.0 1928.922119 152.0 1933.216431 192.0 1934.678223 140.0 1935.439819 252.0 1935.833862 176.0 1935.973999 184.0 1952.112061 144.0 1954.96228 148.0 1956.575806 168.0 1957.858643 140.0 1963.331299 176.0 1964.733765 176.0 1974.476562 140.0 1974.971924 144.0 1976.679321 144.0 1976.803223 156.0 1977.944946 236.0 1984.784302 232.0 1989.193604 144.0 1990.685181 216.0 1991.040405 200.0 END IONS BEGIN IONS PEPMASS=322.068 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=clopidogrel [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077124 SCANS=1560 47.511921 144.0 48.306805 148.0 48.540871 248.0 50.363117 168.0 50.691341 148.0 52.1758 148.0 53.447155 144.0 55.26223 160.0 55.971729 176.0 56.538994 156.0 58.786282 140.0 61.040039 156.0 61.863834 204.0 63.596226 140.0 65.973465 200.0 67.505096 148.0 67.668724 140.0 68.200233 144.0 68.681023 164.0 69.833839 228.0 70.306992 180.0 71.859161 148.0 71.908096 228.0 72.208832 228.0 73.223755 220.0 75.835381 192.0 75.934212 196.0 75.998398 160.0 76.791656 184.0 77.079704 144.0 77.179337 148.0 78.286598 204.0 78.566849 156.0 78.669205 152.0 79.376907 188.0 80.364105 184.0 80.485481 156.0 81.515457 144.0 82.302628 156.0 82.796295 164.0 82.825279 148.0 83.513199 180.0 85.248207 152.0 86.733925 168.0 86.997337 152.0 87.646423 140.0 87.696739 164.0 87.96534 208.0 90.369049 144.0 90.920471 140.0 90.954636 184.0 91.051468 140.0 92.625015 204.0 93.723923 164.0 93.889702 208.0 95.246475 148.0 95.411652 220.0 96.390091 180.0 96.554298 192.0 96.78521 192.0 97.169365 196.0 98.342194 140.0 99.097603 188.0 99.792274 140.0 99.86187 140.0 100.667015 216.0 101.170868 228.0 104.468445 164.0 104.788071 160.0 105.034172 348.0 105.049019 144.0 105.623016 356.0 106.036613 200.0 107.542145 144.0 111.026276 464.0 112.647797 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155.37323 188.0 156.030106 1360.0 156.415939 200.0 156.789551 216.0 157.023163 5900.0 157.249786 140.0 157.30484 156.0 157.624496 184.0 158.02858 392.0 160.242844 168.0 160.792252 236.0 161.176102 216.0 161.724869 244.0 164.263306 196.0 164.296463 140.0 164.44957 172.0 165.313385 208.0 166.420715 168.0 166.574814 144.0 167.856506 176.0 167.995773 204.0 168.439774 156.0 171.285339 164.0 171.814529 168.0 176.198898 184.0 177.132736 184.0 180.724121 160.0 181.101578 188.0 181.601379 152.0 181.828156 292.0 182.096634 172.0 183.021133 10640.0 183.633438 148.0 184.023682 1004.0 184.052948 16852.0 184.313736 160.0 184.343369 124.0 184.883102 152.0 185.01767 2528.0 185.055527 2024.0 185.482025 108.0 185.924957 204.0 186.024445 492.0 186.050293 3688.0 186.373016 152.0 187.056946 720.0 187.352463 148.0 188.282578 200.0 189.091827 148.0 192.288193 188.0 195.909515 144.0 196.924835 152.0 201.031952 268.0 201.495224 164.0 205.944824 152.0 208.582748 148.0 210.039764 152.0 211.194595 172.0 211.646591 140.0 211.880524 244.0 211.962311 180.0 211.991287 172.0 212.048172 52196.0 212.092728 284.0 212.471512 116.0 212.876053 160.0 213.050552 5920.0 214.044998 14228.0 214.376358 204.0 214.571106 208.0 214.612686 140.0 214.79007 112.0 214.821426 152.0 215.049591 1156.0 216.421829 192.0 217.5858 140.0 218.229218 252.0 224.557602 140.0 226.039352 148.0 229.324814 236.0 234.020279 176.0 235.02916 172.0 241.010574 172.0 245.069016 152.0 247.793457 144.0 253.585388 212.0 262.046356 312.0 264.040253 328.0 268.416595 192.0 275.027283 176.0 278.7099 260.0 281.678284 152.0 283.00885 124.0 284.001251 144.0 284.17807 176.0 285.714447 144.0 286.896484 160.0 292.887634 144.0 293.041351 172.0 293.38858 156.0 300.950287 176.0 301.402771 192.0 303.857574 148.0 317.634552 160.0 320.049805 152.0 320.133087 156.0 320.289795 144.0 321.166626 160.0 321.199677 108.0 321.651917 164.0 321.836578 164.0 321.907593 220.0 321.948242 192.0 322.067047 58700.0 322.181488 216.0 322.283752 160.0 322.347961 224.0 322.428101 112.0 322.502014 164.0 322.532013 152.0 322.636322 104.0 322.755066 108.0 323.069244 9452.0 323.285248 196.0 323.383514 104.0 323.920319 168.0 324.064423 17916.0 324.315704 128.0 325.064453 2288.0 325.16153 108.0 325.182648 244.0 325.279968 204.0 326.073303 112.0 356.933441 164.0 520.544373 168.0 567.683533 152.0 1047.812134 176.0 1460.321899 136.0 1485.610107 216.0 1523.483887 160.0 1529.782837 188.0 1596.698608 156.0 1601.784546 188.0 1604.8927 160.0 1633.37915 216.0 1643.417114 160.0 1654.254761 176.0 1660.193726 232.0 1764.949463 140.0 1773.211914 172.0 1788.68335 228.0 1816.925293 188.0 1820.609009 152.0 1833.702148 200.0 1838.401245 176.0 1841.867554 176.0 1856.777344 172.0 1857.832397 140.0 1875.0177 148.0 1882.353394 156.0 1904.185425 228.0 1955.208618 200.0 1955.877563 168.0 1964.521973 168.0 1970.251343 172.0 1976.61731 204.0 END IONS BEGIN IONS PEPMASS=441.263 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Simvastatin [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077125 SCANS=2847 120.990784 172.0 147.107178 160.0 148.631912 164.0 155.084473 144.0 158.123077 172.0 159.116333 192.0 160.076187 160.0 160.116486 140.0 161.100189 200.0 173.131775 184.0 197.128647 164.0 203.534363 204.0 207.901917 152.0 220.306808 164.0 225.181213 168.0 226.952774 156.0 236.180725 168.0 243.175034 144.0 248.705841 144.0 261.570618 200.0 288.924469 260.0 290.124786 140.0 290.93219 144.0 295.144409 180.0 296.135925 160.0 310.157166 156.0 317.056396 164.0 321.141449 184.0 325.176727 2464.0 326.181183 520.0 327.190491 244.0 327.979126 196.0 342.142639 100.0 354.013763 172.0 381.80838 148.0 386.176483 192.0 390.44751 144.0 402.287018 160.0 420.810486 144.0 423.415253 168.0 428.566498 208.0 432.9534 168.0 435.005768 140.0 437.724823 160.0 439.304413 156.0 439.768738 100.0 440.354828 104.0 440.703003 172.0 440.811646 180.0 440.945801 164.0 441.140381 116.0 441.198151 184.0 441.261536 38036.0 441.409119 288.0 441.598389 124.0 441.819214 144.0 441.977844 100.0 442.264557 10900.0 442.398254 172.0 443.197235 128.0 443.267181 2004.0 443.336243 124.0 444.271149 228.0 444.59729 200.0 444.769379 152.0 444.801025 192.0 445.25943 116.0 446.084442 112.0 446.437317 144.0 448.367401 108.0 500.252533 140.0 END IONS BEGIN IONS PEPMASS=419.281 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Simvastatin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077126 SCANS=2853 45.453499 212.0 57.620102 152.0 73.891144 168.0 91.585854 212.0 95.047379 152.0 107.08847 168.0 109.06237 204.0 112.666733 188.0 116.070091 268.0 119.084167 188.0 121.067909 160.0 121.097305 212.0 123.086128 256.0 124.268082 296.0 125.41111 228.0 129.07048 152.0 131.084503 888.0 133.099304 324.0 135.125153 192.0 143.083328 484.0 144.08963 284.0 146.11911 224.0 147.105347 132.0 157.102203 368.0 158.111359 176.0 159.117798 672.0 160.020798 156.0 160.124786 216.0 163.10968 156.0 165.0914 248.0 167.104279 148.0 169.100845 976.0 171.117416 1132.0 172.127823 192.0 173.13327 2216.0 174.136673 240.0 175.133072 216.0 180.69725 168.0 181.09758 132.0 182.103897 144.0 183.11937 168.0 185.136108 280.0 185.699661 156.0 189.08606 136.0 190.374725 176.0 191.10968 160.0 193.10379 192.0 194.091721 212.0 195.124588 116.0 197.138214 132.0 198.766769 144.0 199.14859 2320.0 200.152512 508.0 201.162582 568.0 202.166031 152.0 203.13942 124.0 205.106003 156.0 206.115036 160.0 211.142929 140.0 213.160583 144.0 213.931335 148.0 215.177002 328.0 216.925583 180.0 220.138458 148.0 221.13475 140.0 223.146561 276.0 224.154984 156.0 225.088638 224.0 225.163208 2608.0 226.1689 696.0 229.113724 156.0 234.132797 140.0 239.14566 176.0 239.178299 440.0 241.13092 140.0 243.173721 1568.0 244.183212 128.0 245.188904 176.0 249.163116 812.0 251.169571 248.0 258.156891 172.0 267.171173 840.0 268.178192 384.0 283.186615 140.0 285.184357 2288.0 285.233368 144.0 286.184326 508.0 286.219086 156.0 303.195526 660.0 304.199127 256.0 342.901733 152.0 382.170135 144.0 419.277161 156.0 420.27652 116.0 426.874756 160.0 1619.227661 160.0 1703.812744 148.0 1919.090698 208.0 1937.444214 180.0 1959.12561 180.0 END IONS BEGIN IONS PEPMASS=389.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Cetirizine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077127 SCANS=1209 45.20829 192.0 45.586456 148.0 45.848724 152.0 45.900814 160.0 46.332619 148.0 46.953819 164.0 48.654633 140.0 50.250168 164.0 50.375816 208.0 50.651657 180.0 51.455147 148.0 52.190163 208.0 52.205978 188.0 52.267834 152.0 53.034698 160.0 53.66708 176.0 54.024902 172.0 54.344288 164.0 54.529316 140.0 54.607239 164.0 56.429779 196.0 56.780182 216.0 56.981323 172.0 57.158749 148.0 57.701736 148.0 57.907536 188.0 58.81221 196.0 59.71159 160.0 59.928642 204.0 59.95792 164.0 60.019585 176.0 60.18314 172.0 60.563572 148.0 60.820965 152.0 61.679234 216.0 61.948383 196.0 62.656895 184.0 62.82085 164.0 63.027676 256.0 63.837692 152.0 63.993633 160.0 65.381485 140.0 65.77475 180.0 66.39119 168.0 66.527489 212.0 67.405365 148.0 67.668709 216.0 68.049995 172.0 68.095062 164.0 68.200211 156.0 68.400887 196.0 69.295975 160.0 69.55365 168.0 70.468948 144.0 71.17746 148.0 72.798576 216.0 73.264618 180.0 73.819336 184.0 74.262894 164.0 75.437241 196.0 75.875229 172.0 76.184143 184.0 76.255386 152.0 77.07444 188.0 77.118134 184.0 77.513641 164.0 78.203827 188.0 78.819305 200.0 78.996353 140.0 79.509941 220.0 80.064613 188.0 80.283813 140.0 80.562256 188.0 80.934265 192.0 81.032768 200.0 81.533409 232.0 82.90316 176.0 83.687874 160.0 85.000282 148.0 85.85199 208.0 86.119598 140.0 86.2397 164.0 86.644951 172.0 87.04187 160.0 87.478783 156.0 88.796082 172.0 89.062607 260.0 89.132118 152.0 90.984985 156.0 92.563705 152.0 92.615417 176.0 92.984177 192.0 93.427399 148.0 93.52169 164.0 94.416908 152.0 94.711098 220.0 95.042603 160.0 95.978195 152.0 96.216232 196.0 98.404526 176.0 99.768387 152.0 100.250061 156.0 100.287926 156.0 101.016754 168.0 101.820503 176.0 102.043549 148.0 102.526649 224.0 103.60865 212.0 103.698845 164.0 103.753571 156.0 104.62104 152.0 105.067345 164.0 105.567764 156.0 106.214958 180.0 106.40786 168.0 106.580391 144.0 107.117355 152.0 107.298698 196.0 107.527664 216.0 107.798203 148.0 108.131157 164.0 108.207748 156.0 108.804832 220.0 109.5047 196.0 109.751495 168.0 110.315186 156.0 111.205414 200.0 111.356575 140.0 112.928894 144.0 112.954277 192.0 113.11721 208.0 113.952774 220.0 114.078163 240.0 114.789566 148.0 114.855392 184.0 115.054169 132.0 115.892235 168.0 116.087288 212.0 116.13662 144.0 116.203117 140.0 116.282516 156.0 116.34906 144.0 116.942337 148.0 118.092331 168.0 118.889603 160.0 119.128441 156.0 119.400139 172.0 120.912033 164.0 121.102509 148.0 121.420303 148.0 121.824173 180.0 121.934647 116.0 122.327751 172.0 122.712738 192.0 122.869873 144.0 123.146477 184.0 123.771645 140.0 123.862442 188.0 123.948845 228.0 124.421272 300.0 125.186142 160.0 125.558311 160.0 125.643066 168.0 125.698853 156.0 125.770264 180.0 129.260544 156.0 131.446548 160.0 131.697678 164.0 131.722031 192.0 132.06337 172.0 132.50975 180.0 132.539551 240.0 132.681641 176.0 133.677887 168.0 133.922516 156.0 134.072281 188.0 134.591309 152.0 134.706772 196.0 135.574417 216.0 135.688004 180.0 135.722778 164.0 136.347214 164.0 136.983429 192.0 137.430038 140.0 137.593414 140.0 137.721848 224.0 137.791916 176.0 138.941437 168.0 139.048431 308.0 140.065094 172.0 140.298386 208.0 140.41864 164.0 141.070404 312.0 141.101074 204.0 141.282089 228.0 141.396744 212.0 142.069687 192.0 142.242905 232.0 143.859238 196.0 144.205597 172.0 144.511688 184.0 144.863602 192.0 146.424866 156.0 146.583862 152.0 147.62912 212.0 147.779083 176.0 147.989655 216.0 148.021133 176.0 148.110748 148.0 148.33609 180.0 149.945145 188.0 149.981705 204.0 150.076782 152.0 151.305725 204.0 151.991989 152.0 152.060501 184.0 152.660141 196.0 152.724075 312.0 153.076004 164.0 154.834885 208.0 155.048141 180.0 155.302734 200.0 158.075592 216.0 159.45488 144.0 159.668579 268.0 161.912033 132.0 162.500259 220.0 162.595322 172.0 162.855667 184.0 163.051712 196.0 163.178391 140.0 164.064316 484.0 164.125534 180.0 164.367859 164.0 164.537109 124.0 165.031967 192.0 165.070877 27888.0 165.56546 156.0 165.711807 164.0 165.845337 116.0 165.966461 172.0 166.022934 188.0 166.04895 256.0 166.078125 50420.0 166.292252 164.0 166.457962 100.0 167.081665 7676.0 167.120758 116.0 167.278839 124.0 167.620804 152.0 167.875656 108.0 168.056564 300.0 168.087234 652.0 168.135056 140.0 168.217651 152.0 168.308487 140.0 168.387772 104.0 168.584412 192.0 168.61676 132.0 169.061157 280.0 170.309875 228.0 170.328064 176.0 171.796219 192.0 172.39151 204.0 172.739243 180.0 172.788956 152.0 172.891006 176.0 174.241379 152.0 175.195068 180.0 175.575912 144.0 176.46843 140.0 178.050385 212.0 178.80542 144.0 179.643387 124.0 179.687424 144.0 181.088135 144.0 181.323212 168.0 182.053619 140.0 183.048584 184.0 183.08194 1680.0 184.084076 424.0 185.398804 152.0 185.420486 156.0 185.691589 160.0 185.8815 180.0 186.797073 264.0 187.109055 4320.0 187.210785 168.0 188.111069 528.0 190.267715 168.0 190.372055 160.0 190.58905 160.0 191.543686 192.0 192.986191 128.0 193.076569 3012.0 193.975357 160.0 194.081375 436.0 195.088516 140.0 195.594788 168.0 196.059921 180.0 196.539551 232.0 196.715378 148.0 197.033737 240.0 197.053284 156.0 198.060364 148.0 198.536819 168.0 198.834198 148.0 199.029602 792.0 199.190781 180.0 199.598297 168.0 199.623611 172.0 199.667114 152.0 199.72142 164.0 199.814865 180.0 200.03476 200.0 200.214569 180.0 200.259628 160.0 200.571518 308.0 200.654144 212.0 200.700089 148.0 200.739471 388.0 200.832703 220.0 200.865646 212.0 200.912903 128.0 200.938705 120.0 200.998795 476.0 201.047607 239120.0 201.244583 184.0 201.264557 192.0 201.314285 280.0 201.402542 180.0 201.512726 976.0 201.561279 148.0 201.861404 160.0 201.957901 156.0 202.050537 29312.0 202.106583 152.0 202.24028 160.0 202.28157 204.0 202.33371 144.0 202.664429 96.0 202.721558 224.0 202.831543 148.0 202.914734 124.0 202.941071 376.0 202.991852 144.0 203.04451 63604.0 203.107193 264.0 203.170242 176.0 203.238617 120.0 203.269958 148.0 203.314819 100.0 203.340942 172.0 203.43103 196.0 203.468536 112.0 203.522186 284.0 203.599655 344.0 203.718277 236.0 203.755981 168.0 203.928452 156.0 204.007431 124.0 204.04718 6608.0 204.417953 132.0 204.508438 124.0 204.615173 116.0 205.049149 292.0 205.252274 100.0 205.509689 192.0 205.565842 100.0 205.772385 152.0 207.655273 172.0 211.376404 148.0 211.87648 152.0 213.396118 156.0 221.10228 152.0 224.919525 112.0 229.195831 112.0 237.126907 164.0 245.059952 176.0 252.970825 204.0 256.378876 140.0 275.783569 180.0 287.075104 152.0 287.19989 140.0 290.168976 276.0 295.252808 156.0 315.018524 180.0 315.136993 164.0 315.642761 148.0 321.027466 144.0 324.807831 148.0 331.358063 168.0 342.201965 188.0 348.210999 176.0 348.549072 204.0 353.191162 232.0 362.565582 144.0 363.52124 196.0 380.82135 152.0 382.205322 144.0 385.109619 144.0 387.222656 148.0 388.198578 596.0 388.35434 168.0 388.953705 148.0 389.106598 228.0 389.163635 41620.0 389.298187 180.0 389.512695 100.0 389.982819 236.0 390.111786 168.0 390.165833 6060.0 390.342224 128.0 390.393677 104.0 390.737549 136.0 390.918427 144.0 391.161133 8096.0 391.214722 232.0 391.587921 172.0 391.710327 120.0 391.962158 116.0 392.16275 1296.0 392.790588 108.0 393.043854 180.0 394.228302 148.0 442.137482 144.0 653.499146 144.0 1286.66748 256.0 1353.413452 184.0 1372.421753 184.0 1385.192383 156.0 1412.092407 200.0 1432.154785 172.0 1437.46228 144.0 1510.127808 160.0 1517.050171 172.0 1532.484863 232.0 1535.735596 144.0 1549.235107 204.0 1561.189087 168.0 1582.699951 216.0 1595.044434 172.0 1599.204346 176.0 1607.508545 224.0 1634.159058 160.0 1648.86731 140.0 1674.879517 192.0 1678.489868 176.0 1711.215332 172.0 1732.746582 216.0 1771.208862 148.0 1775.885986 152.0 1794.917236 180.0 1796.84021 208.0 1802.201538 148.0 1823.871094 140.0 1825.264648 144.0 1835.031494 160.0 1845.165649 140.0 1854.101929 140.0 1856.879761 168.0 1858.089233 172.0 1863.343384 140.0 1864.280029 144.0 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152.0 1895.61499 172.0 1896.082886 160.0 1903.1875 196.0 1906.358032 212.0 1910.611816 132.0 1913.864868 204.0 1924.930054 144.0 1935.449219 148.0 1939.601807 148.0 1945.786377 156.0 1951.505981 192.0 1963.287842 148.0 1964.716797 180.0 1965.421875 156.0 1966.887573 184.0 1967.796875 228.0 1969.139038 144.0 1970.684937 188.0 1972.417114 176.0 1973.283447 156.0 1975.812744 208.0 1977.164795 236.0 1985.21936 168.0 1989.682373 152.0 2002.460449 172.0 END IONS BEGIN IONS PEPMASS=749.519 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Azithromycin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077129 SCANS=1056 46.904762 152.0 47.222904 260.0 49.25486 176.0 51.113102 232.0 53.418076 164.0 56.272938 140.0 56.855228 224.0 64.885185 140.0 67.043129 216.0 71.389236 140.0 74.718155 152.0 76.966194 140.0 79.407082 192.0 81.227989 152.0 98.097427 916.0 98.352097 204.0 105.332794 164.0 109.060402 180.0 110.097954 184.0 112.96492 156.0 113.054947 360.0 115.075493 1024.0 115.746651 176.0 116.070381 972.0 116.106888 3408.0 117.084503 144.0 117.109314 428.0 121.43573 240.0 127.077248 544.0 129.206314 212.0 130.958755 196.0 139.64151 140.0 140.106964 184.0 140.416367 160.0 142.948868 144.0 143.109329 208.0 144.095764 144.0 150.138351 164.0 156.136673 332.0 158.118088 17924.0 159.121002 1184.0 160.122955 440.0 174.149551 200.0 176.12764 172.0 177.124847 308.0 182.150711 160.0 186.149384 1176.0 187.14917 180.0 189.176743 224.0 195.117416 136.0 195.138107 212.0 219.017975 204.0 225.151581 140.0 227.754272 140.0 240.143188 176.0 242.173248 172.0 256.189728 244.0 257.990906 176.0 274.194 280.0 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152.0 1861.840454 188.0 1888.7052 192.0 1897.25293 160.0 1909.782349 220.0 1914.934937 272.0 1921.594727 140.0 1922.921143 236.0 1935.912354 172.0 1958.280884 168.0 1961.114746 156.0 1961.805542 164.0 1971.602905 188.0 1977.41333 168.0 END IONS BEGIN IONS PEPMASS=869.433 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Rifabutin [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c5=NC6(CCN(CC(C)C)CC6)N=c5c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077131 SCANS=1387 121.067505 172.0 139.131577 152.0 148.040558 148.0 206.158051 164.0 224.101517 168.0 227.129883 160.0 229.379074 236.0 258.144287 184.0 295.140045 164.0 316.199585 156.0 331.072021 280.0 343.237427 188.0 345.07785 184.0 346.079895 100.0 347.116364 188.0 347.190521 152.0 359.095062 176.0 363.221619 144.0 373.0802 144.0 374.088013 268.0 403.130035 148.0 405.106537 164.0 430.096802 164.0 444.174774 160.0 445.186737 252.0 446.195099 224.0 447.200012 132.0 455.136322 144.0 459.212616 168.0 460.183838 204.0 468.165619 148.0 469.132477 120.0 472.203217 176.0 482.152985 144.0 483.169342 156.0 485.14624 132.0 488.216034 144.0 490.206543 144.0 491.371765 140.0 492.192719 236.0 494.181702 168.0 496.145813 124.0 497.159424 140.0 502.17334 180.0 506.155151 152.0 511.178131 148.0 512.203735 144.0 513.132935 140.0 521.175781 228.0 525.193665 160.0 538.141479 172.0 539.226807 248.0 540.218994 112.0 542.161194 144.0 543.167297 148.0 549.344727 188.0 555.189392 280.0 559.22699 160.0 560.24292 128.0 566.181335 152.0 567.259949 280.0 568.286011 172.0 569.218872 136.0 569.264832 148.0 570.199646 148.0 578.264587 148.0 580.24292 176.0 581.283752 152.0 582.234253 220.0 583.208069 256.0 583.276855 148.0 584.234985 180.0 586.218079 104.0 596.245117 260.0 597.2724 288.0 598.281982 124.0 599.139893 204.0 607.235291 168.0 607.295959 100.0 608.240417 192.0 610.249878 160.0 611.206848 132.0 611.271057 120.0 612.225769 244.0 613.231018 280.0 614.243591 156.0 621.283752 140.0 621.704651 140.0 622.240906 408.0 623.255981 184.0 624.258606 104.0 625.264526 136.0 625.303345 208.0 625.397339 140.0 626.291565 208.0 627.285156 144.0 628.266418 124.0 629.235596 172.0 639.276123 404.0 640.282593 148.0 641.264771 164.0 641.307373 180.0 645.272827 172.0 648.259216 196.0 649.252808 276.0 650.226868 144.0 650.299072 124.0 654.306091 496.0 655.305786 328.0 655.367981 152.0 656.296448 124.0 658.265198 228.0 660.30426 148.0 662.284973 140.0 664.294983 144.0 672.274414 184.0 675.291504 164.0 677.273193 100.0 678.293518 112.0 679.288574 164.0 681.307129 252.0 682.244995 156.0 682.298523 244.0 683.264282 204.0 684.292053 156.0 685.253113 144.0 687.325134 308.0 692.291687 440.0 692.34137 276.0 693.299072 280.0 694.300964 112.0 696.292297 300.0 697.324402 916.0 697.614502 160.0 698.31842 340.0 699.286743 148.0 701.376221 108.0 705.366516 268.0 706.319397 120.0 707.319092 176.0 708.295898 436.0 708.437927 156.0 709.296631 868.0 709.397095 148.0 710.287842 244.0 711.296692 168.0 712.296448 160.0 720.385925 140.0 723.379272 1356.0 724.326416 200.0 724.373291 800.0 725.303284 252.0 725.386169 388.0 726.276001 132.0 726.378235 172.0 733.385986 120.0 734.217896 148.0 736.305115 156.0 737.268066 152.0 739.312195 236.0 739.404236 144.0 740.311218 160.0 741.315918 144.0 747.388733 220.0 750.423401 160.0 751.36615 276.0 752.346252 156.0 754.375366 96.0 755.396179 112.0 756.318665 288.0 757.289795 132.0 759.37738 108.0 761.584167 200.0 768.306396 332.0 769.30249 212.0 769.318909 140.0 770.350464 188.0 771.331482 176.0 773.101318 148.0 774.387817 168.0 777.388062 404.0 778.391602 308.0 779.390808 444.0 780.403259 228.0 782.37915 152.0 783.388123 732.0 784.330566 140.0 784.411926 108.0 785.327332 156.0 785.393921 244.0 786.411926 152.0 791.399597 132.0 792.387451 168.0 792.446838 184.0 794.395508 148.0 795.393005 116.0 801.37915 160.0 809.408936 3196.0 810.037415 132.0 810.087891 152.0 810.315674 148.0 810.411926 2396.0 810.546753 128.0 811.413391 500.0 811.571289 196.0 811.893982 104.0 812.416687 468.0 815.128845 140.0 819.383972 112.0 825.646545 140.0 837.412415 252.0 838.409668 520.0 839.38739 96.0 839.433594 120.0 840.155701 220.0 847.451843 152.0 851.419556 232.0 852.414185 112.0 866.407166 124.0 866.890625 160.0 866.933533 316.0 867.416321 192.0 867.577759 140.0 867.93988 184.0 868.95343 252.0 869.054321 148.0 869.100525 140.0 869.191833 288.0 869.340088 276.0 869.428528 11412.0 869.809082 104.0 870.017944 196.0 870.431946 6980.0 870.571594 100.0 870.821289 140.0 871.225769 152.0 871.440796 2144.0 872.437073 856.0 873.804077 132.0 874.135376 160.0 879.364258 140.0 901.361267 144.0 1068.230591 140.0 1248.728516 152.0 END IONS BEGIN IONS PEPMASS=388.2 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Terazosin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077132 SCANS=1066 107.971916 212.0 116.070419 160.0 121.043449 220.0 142.088745 180.0 158.118225 152.0 165.067856 184.0 175.072662 140.0 185.041351 160.0 194.119644 156.0 203.08902 156.0 221.102173 428.0 222.106812 144.0 229.101898 176.0 231.069763 144.0 232.103104 140.0 233.10054 180.0 245.1091 232.0 247.119843 1404.0 248.119507 196.0 258.104889 176.0 272.045074 148.0 273.136719 232.0 274.122711 156.0 282.996002 176.0 287.186584 156.0 288.140839 328.0 290.160889 1584.0 291.16272 280.0 300.153351 164.0 313.124603 144.0 317.155945 188.0 319.46048 200.0 327.003357 176.0 347.028748 232.0 360.199554 168.0 363.02829 148.0 368.085571 196.0 369.056091 140.0 372.169128 124.0 386.254211 772.0 386.756927 676.0 386.994751 200.0 387.257843 128.0 387.450348 120.0 388.198669 6632.0 388.247711 416.0 388.34552 132.0 389.200958 1700.0 389.259491 216.0 389.770233 184.0 390.205719 520.0 390.251282 172.0 390.282745 144.0 390.310272 160.0 390.758636 192.0 391.206207 172.0 417.311066 176.0 447.321289 140.0 488.345612 152.0 500.983337 164.0 501.223938 148.0 591.415527 352.0 592.440796 144.0 603.429932 156.0 613.397705 148.0 614.394531 212.0 749.50415 244.0 751.513916 132.0 END IONS BEGIN IONS PEPMASS=405.264 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Lovastatin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)/C=C\2/C=C\[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077133 SCANS=2599 48.717148 148.0 49.781464 144.0 49.917774 216.0 55.873505 172.0 56.016418 192.0 56.501595 168.0 58.262512 148.0 58.286823 144.0 59.433567 176.0 63.496281 156.0 64.569725 144.0 65.376686 168.0 65.710228 196.0 66.733841 184.0 68.318642 148.0 69.05928 160.0 69.16021 204.0 70.500725 212.0 70.726517 152.0 73.009331 220.0 73.792007 156.0 75.681221 156.0 78.764572 236.0 79.11293 164.0 79.47271 152.0 80.159065 192.0 80.178665 168.0 80.248184 164.0 81.221039 156.0 82.371269 228.0 82.649681 140.0 83.191582 168.0 83.360497 204.0 83.675171 192.0 84.653862 200.0 85.89814 252.0 87.594276 160.0 88.189507 164.0 88.844894 188.0 90.111931 148.0 90.15728 196.0 91.036293 176.0 91.052521 264.0 92.513969 200.0 92.561829 208.0 94.474976 156.0 95.092964 172.0 95.388344 176.0 97.064667 308.0 97.892715 164.0 97.965591 144.0 98.142967 148.0 99.74855 160.0 100.555237 164.0 101.589722 164.0 103.231232 168.0 105.07103 736.0 105.396111 160.0 107.048447 148.0 107.084465 608.0 108.036018 224.0 108.093956 204.0 108.375557 244.0 108.48333 180.0 109.099884 260.0 110.75676 180.0 111.575165 156.0 112.873962 244.0 113.420166 192.0 113.553749 164.0 115.051765 172.0 115.211929 160.0 115.483406 148.0 116.106644 160.0 117.071564 260.0 117.815697 176.0 119.085815 696.0 119.95105 180.0 121.065331 316.0 121.102898 316.0 122.063797 152.0 122.631775 244.0 123.614532 236.0 125.059082 604.0 126.57515 184.0 127.078125 200.0 127.276985 160.0 128.063644 556.0 128.711319 256.0 129.067871 424.0 129.557205 168.0 130.077408 244.0 130.324051 228.0 131.085724 928.0 132.042847 188.0 132.090317 292.0 132.386124 148.0 132.986786 140.0 133.10025 536.0 133.957138 192.0 134.102295 172.0 135.117798 280.0 135.671829 168.0 136.101044 184.0 138.168381 160.0 141.07254 416.0 141.768616 172.0 142.078125 608.0 143.085648 3120.0 143.191666 180.0 144.092377 832.0 145.063751 136.0 145.102036 2236.0 145.576004 204.0 146.056686 156.0 146.103195 408.0 147.071091 152.0 147.11496 340.0 148.078842 180.0 151.072937 400.0 151.11734 144.0 152.208054 140.0 153.067505 156.0 153.093323 296.0 153.665176 156.0 154.079483 276.0 154.849243 180.0 155.086258 696.0 156.0952 560.0 157.003769 220.0 157.100571 1936.0 158.109268 968.0 159.085724 160.0 159.116501 3496.0 160.12117 660.0 161.1026 176.0 161.131714 180.0 161.568008 316.0 163.074234 532.0 163.108124 388.0 164.082275 152.0 165.092102 344.0 166.093231 172.0 167.083862 308.0 168.093185 288.0 168.349091 140.0 169.100952 3544.0 170.029556 140.0 170.107498 444.0 171.11673 3284.0 172.123093 756.0 172.794266 144.0 172.930328 160.0 173.071701 344.0 173.096329 204.0 173.132904 12212.0 174.135925 1132.0 175.0858 192.0 175.112656 196.0 175.140701 424.0 175.694687 156.0 176.116043 192.0 177.01622 144.0 177.091888 120.0 177.901779 192.0 178.074631 124.0 178.092957 340.0 179.082962 148.0 180.807114 200.0 180.860641 188.0 181.099976 760.0 182.108383 168.0 182.255157 160.0 182.480942 152.0 182.671875 168.0 183.117157 2084.0 183.698212 160.0 184.125656 732.0 184.56514 204.0 185.132446 628.0 186.137833 540.0 187.070663 132.0 187.113708 408.0 187.147446 152.0 188.793655 164.0 189.089279 628.0 191.106827 1292.0 191.136322 348.0 191.439117 156.0 192.095764 328.0 192.116257 320.0 192.141983 160.0 193.101669 1008.0 193.139221 180.0 194.104294 152.0 194.844055 160.0 195.116562 680.0 195.611588 204.0 195.95134 180.0 196.123489 304.0 196.380615 148.0 197.132416 1892.0 197.254578 148.0 198.138748 412.0 198.848328 232.0 199.092575 296.0 199.115036 156.0 199.148819 16256.0 199.838867 144.0 200.108307 172.0 200.152679 2368.0 201.092133 168.0 201.164642 3572.0 201.478302 140.0 201.712753 108.0 202.166718 680.0 202.41449 184.0 202.63826 152.0 202.845139 160.0 203.112045 192.0 203.174088 176.0 204.970993 204.0 205.121826 564.0 206.124512 196.0 207.117386 540.0 208.124237 300.0 208.260971 144.0 209.122162 472.0 210.140472 400.0 210.504456 168.0 211.11145 388.0 211.148117 1104.0 212.113785 188.0 212.158127 352.0 213.124344 164.0 213.161331 320.0 215.179459 604.0 215.710953 152.0 217.123322 252.0 219.119888 460.0 220.050064 140.0 221.123245 296.0 222.697433 196.0 223.148499 1948.0 224.11644 140.0 224.152023 576.0 224.736618 176.0 225.122528 340.0 225.163849 11576.0 226.16774 1848.0 226.431549 184.0 227.166779 260.0 227.462982 180.0 227.73761 112.0 227.894119 128.0 229.120224 704.0 230.12738 212.0 230.157455 160.0 230.719421 144.0 233.130966 148.0 234.139694 428.0 234.891922 188.0 235.141266 320.0 238.748016 148.0 239.027939 148.0 239.14418 140.0 239.179153 2664.0 239.629944 140.0 240.121567 180.0 240.182587 368.0 241.165085 284.0 241.197525 292.0 241.817734 224.0 242.155212 144.0 242.607605 148.0 243.114182 220.0 243.138107 408.0 243.174698 7924.0 244.063705 156.0 244.138336 160.0 244.179321 1812.0 245.17868 376.0 246.868896 172.0 247.151978 124.0 248.665253 176.0 248.716568 204.0 248.822189 204.0 249.048294 164.0 249.129959 192.0 249.163467 2544.0 249.349915 140.0 250.168335 892.0 251.16835 248.0 251.242325 212.0 254.032516 160.0 257.16098 368.0 257.191345 324.0 259.206451 104.0 265.162537 192.0 267.175537 5164.0 267.776794 152.0 268.177185 1992.0 269.178741 312.0 271.461029 144.0 285.185547 15092.0 286.187866 2524.0 287.193726 192.0 287.540802 160.0 288.19928 156.0 303.19577 6724.0 304.200195 1416.0 305.194702 116.0 321.201355 128.0 344.869232 168.0 375.330109 236.0 400.979065 140.0 405.264771 224.0 406.265015 140.0 1276.216187 200.0 1418.907227 160.0 1506.580444 196.0 1508.736572 184.0 1578.214355 156.0 1695.084229 196.0 1707.447388 184.0 1713.176147 176.0 1718.625732 164.0 1735.897095 160.0 1755.772461 180.0 1768.647461 176.0 1775.643433 148.0 1798.950806 176.0 1804.196899 152.0 1827.579712 144.0 1845.089478 152.0 1849.015625 184.0 1885.256226 140.0 1942.22876 168.0 1944.688843 184.0 1949.914551 176.0 1976.237183 152.0 1979.193359 172.0 1987.622925 180.0 END IONS BEGIN IONS PEPMASS=405.265 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Lovastatin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)/C=C\2/C=C\[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077134 SCANS=2608 45.524525 136.0 46.19051 180.0 47.37896 140.0 47.415955 180.0 48.120258 148.0 49.494019 168.0 49.903728 200.0 52.073799 160.0 53.020245 188.0 53.26545 212.0 53.770695 184.0 53.865601 168.0 54.348728 156.0 55.5289 204.0 55.903278 212.0 55.924114 148.0 56.180412 212.0 56.970852 148.0 57.277725 208.0 57.291283 152.0 57.348545 216.0 57.670036 156.0 58.818359 148.0 61.183208 176.0 61.591774 164.0 61.763714 164.0 62.882435 176.0 63.296623 164.0 63.485199 148.0 63.699467 192.0 64.191261 196.0 65.068085 200.0 65.811935 240.0 67.380905 140.0 67.901443 204.0 68.31208 152.0 68.735497 140.0 68.874176 160.0 69.132095 208.0 69.867142 216.0 71.503639 176.0 72.278275 144.0 73.012756 180.0 73.923737 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247.142578 164.0 249.164841 4160.0 249.205429 164.0 250.168259 1148.0 251.177734 128.0 255.140884 160.0 256.286652 212.0 256.445984 140.0 257.153931 224.0 257.185791 152.0 258.162384 160.0 259.211609 184.0 260.227142 164.0 267.175171 7616.0 267.248627 200.0 268.178436 1900.0 269.181366 316.0 275.166046 308.0 277.949646 148.0 283.18692 176.0 284.323486 200.0 285.185333 19504.0 285.256134 184.0 286.187897 3244.0 287.194061 488.0 288.019104 100.0 288.253906 112.0 297.744507 176.0 298.91333 196.0 303.045532 108.0 303.195282 7752.0 303.250885 180.0 304.124939 212.0 304.199829 1196.0 305.198883 196.0 306.192322 172.0 321.205231 184.0 322.212708 204.0 387.245422 164.0 405.263794 364.0 406.267944 356.0 407.169525 168.0 407.276825 152.0 408.060425 216.0 454.726746 140.0 1106.915649 240.0 1156.283081 168.0 1245.060425 180.0 1261.22998 192.0 1392.826172 184.0 1411.173706 172.0 1424.768921 180.0 1459.087769 168.0 1473.117554 176.0 1523.880859 180.0 1567.653198 208.0 1568.914307 152.0 1573.790161 168.0 1630.670288 188.0 1645.944214 224.0 1650.339844 164.0 1701.843628 184.0 1718.428223 160.0 1740.361694 144.0 1759.502808 188.0 1766.748413 168.0 1792.929077 188.0 1794.463257 160.0 1810.712891 140.0 1841.057007 240.0 1848.716675 160.0 1853.563477 216.0 1863.508057 160.0 1873.806641 164.0 1879.963135 180.0 1907.235962 144.0 1910.16626 156.0 1916.843994 156.0 1936.053711 144.0 1936.5354 200.0 1944.443604 148.0 1989.025757 152.0 1993.999634 180.0 1999.086548 200.0 END IONS BEGIN IONS PEPMASS=384.078 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Felodipine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)\OC)/C1c2cccc(Cl)c2Cl INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077135 SCANS=2399 45.253754 180.0 45.842094 196.0 50.667191 140.0 52.714802 144.0 52.758163 168.0 52.902828 140.0 54.076061 160.0 55.726234 160.0 55.888302 184.0 61.654163 168.0 62.781357 204.0 64.859428 172.0 65.202904 144.0 65.484459 160.0 65.869957 244.0 68.382713 148.0 68.63311 160.0 70.677879 164.0 71.009575 172.0 71.190819 152.0 72.630486 176.0 73.595413 152.0 74.098259 160.0 75.688034 272.0 77.067375 172.0 81.628601 184.0 83.584038 156.0 84.419502 176.0 84.873627 152.0 85.465073 148.0 85.706284 220.0 86.973091 224.0 89.885223 212.0 94.39167 176.0 94.877655 140.0 96.29229 148.0 96.82621 220.0 98.231567 188.0 98.70755 160.0 99.035553 108.0 100.660896 192.0 100.930649 180.0 102.445946 156.0 102.540649 148.0 102.603142 140.0 104.051697 224.0 104.437798 164.0 107.606003 156.0 108.505974 172.0 109.563805 196.0 110.06646 168.0 110.549332 156.0 111.453102 144.0 113.015518 144.0 114.282211 140.0 117.515434 200.0 118.334579 152.0 120.498634 164.0 120.90535 200.0 121.393867 152.0 122.640419 152.0 123.234039 176.0 123.647552 144.0 123.840172 188.0 125.689796 168.0 126.208008 160.0 127.299255 168.0 127.789268 180.0 128.948334 180.0 130.053619 148.0 130.230713 152.0 132.040375 336.0 132.056381 248.0 133.007263 160.0 133.49202 236.0 134.060898 136.0 135.67627 176.0 136.226257 204.0 138.081635 196.0 138.491226 144.0 139.055634 184.0 139.154861 164.0 141.857452 156.0 142.046707 132.0 142.121735 140.0 144.277161 180.0 144.322586 168.0 144.966492 144.0 145.211014 208.0 145.470154 176.0 147.539505 140.0 147.77652 260.0 148.013718 224.0 149.015457 148.0 149.329041 196.0 150.055481 396.0 151.063232 172.0 151.217453 164.0 152.067917 160.0 160.035278 316.0 160.53978 184.0 160.703735 168.0 161.522247 148.0 162.089355 144.0 162.718369 160.0 163.468185 164.0 164.074387 168.0 165.031799 172.0 165.075638 196.0 165.298126 168.0 166.08725 652.0 168.060059 152.0 168.132309 248.0 169.091125 152.0 170.974167 292.0 171.019531 160.0 171.621307 152.0 172.177124 192.0 172.955948 756.0 173.01123 296.0 174.002213 172.0 174.440933 204.0 174.952301 860.0 175.449173 196.0 176.034912 156.0 176.135284 192.0 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156.0 266.599091 188.0 266.697327 180.0 266.99588 236.0 267.087708 268.0 268.00354 308.0 268.042358 124.0 268.096008 1568.0 269.097961 452.0 269.643707 152.0 270.030457 4100.0 270.202881 160.0 270.77243 156.0 271.0354 392.0 271.424561 228.0 272.029266 1404.0 272.678589 152.0 273.029816 336.0 273.059967 160.0 273.132233 180.0 275.039429 184.0 276.074249 148.0 276.269379 200.0 276.878418 152.0 277.002686 272.0 277.027008 292.0 278.014038 10836.0 278.595276 132.0 278.971039 152.0 279.016632 2280.0 279.134338 216.0 279.57077 220.0 280.011597 7904.0 280.073517 152.0 280.140137 164.0 280.758301 128.0 281.014313 856.0 281.102539 168.0 281.805573 136.0 282.02359 944.0 282.112671 408.0 283.030121 136.0 285.256714 152.0 285.577606 112.0 286.080872 140.0 286.258392 144.0 286.99054 144.0 287.030792 476.0 287.091675 244.0 287.6315 176.0 287.948883 156.0 287.992828 312.0 288.042297 10804.0 288.835693 108.0 288.976654 152.0 289.006958 160.0 289.045776 1864.0 289.366821 112.0 289.995789 356.0 290.038513 2952.0 291.048981 632.0 291.144562 96.0 291.699738 148.0 293.038818 280.0 293.572327 204.0 294.002045 432.0 294.040253 120.0 295.032074 288.0 296.01886 144.0 296.560364 204.0 297.006104 164.0 297.036957 152.0 298.03598 256.0 298.775177 144.0 300.325287 196.0 301.051239 104.0 301.343658 144.0 301.378204 140.0 302.057587 7908.0 302.107117 120.0 302.166504 140.0 303.061127 2452.0 303.408569 132.0 303.984802 512.0 304.055695 2116.0 304.843292 216.0 304.989258 180.0 305.062683 452.0 305.587402 140.0 305.872772 176.0 306.007721 7628.0 306.058105 184.0 307.009552 2480.0 308.006073 5604.0 308.363556 152.0 309.004639 900.0 309.159119 120.0 310.004608 516.0 311.000122 280.0 311.034668 128.0 312.012177 148.0 316.073303 1328.0 317.078125 236.0 317.442627 164.0 318.075562 680.0 318.493134 152.0 319.047485 220.0 320.000946 184.0 320.043671 160.0 321.032074 124.0 322.000092 912.0 322.921997 120.0 323.010101 384.0 323.113068 148.0 323.576508 144.0 323.845215 112.0 324.018707 11736.0 324.090393 224.0 324.126862 288.0 324.276947 160.0 324.357574 100.0 324.513428 216.0 325.019836 2584.0 325.521698 168.0 325.634216 184.0 326.015778 8984.0 326.078552 224.0 326.959656 156.0 327.017487 1760.0 328.015442 520.0 329.873993 144.0 331.339294 192.0 331.502686 144.0 332.910187 192.0 333.440582 152.0 333.793213 140.0 334.029602 132.0 336.016815 1396.0 336.131775 188.0 336.476624 140.0 337.020416 324.0 337.627167 236.0 337.759827 160.0 337.838013 192.0 337.94043 144.0 338.03476 65428.0 338.557159 116.0 338.620209 160.0 338.690704 224.0 338.868958 140.0 338.950684 152.0 339.037872 9272.0 339.24057 192.0 339.68454 168.0 339.902069 152.0 339.977783 236.0 340.031982 33996.0 340.269348 212.0 340.302979 124.0 340.445892 140.0 340.543091 160.0 340.785614 152.0 340.879272 164.0 341.034393 5868.0 341.128876 128.0 341.321716 164.0 341.380707 116.0 341.523926 124.0 341.960297 100.0 342.02887 1588.0 343.188049 116.0 343.239197 140.0 343.492249 96.0 344.787415 148.0 346.115448 180.0 348.09967 312.0 349.910004 208.0 350.027588 220.0 350.107941 224.0 350.328461 132.0 350.961578 152.0 351.050354 156.0 351.760101 116.0 351.815491 224.0 351.861084 164.0 351.895905 200.0 352.050293 39336.0 352.134064 124.0 352.405121 204.0 352.55127 112.0 352.784912 116.0 352.876068 140.0 352.994965 168.0 353.052155 6008.0 353.206848 124.0 353.424805 112.0 353.5289 120.0 353.610657 172.0 353.721527 216.0 353.80603 124.0 353.883179 112.0 354.046967 27720.0 354.265839 200.0 355.0495 4812.0 355.179138 172.0 355.221649 96.0 355.409973 116.0 356.037445 772.0 357.030365 112.0 357.138245 104.0 357.254639 108.0 357.378601 132.0 357.468475 164.0 358.036438 120.0 359.871948 180.0 362.2659 196.0 368.184265 160.0 373.115723 168.0 381.314392 144.0 381.940399 196.0 382.065582 796.0 382.274963 152.0 383.04834 176.0 383.093781 176.0 384.070343 960.0 385.08194 516.0 386.068878 668.0 387.075989 264.0 1513.93396 152.0 1554.690796 220.0 1605.129883 176.0 1817.949585 164.0 END IONS BEGIN IONS PEPMASS=339.021 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Chlorthalidone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077136 SCANS=1104 45.101273 148.0 45.751877 164.0 50.446449 168.0 54.463173 148.0 54.627808 180.0 59.18214 160.0 59.274044 176.0 64.347549 148.0 65.602119 192.0 72.220619 144.0 89.800385 160.0 98.585045 196.0 102.045517 184.0 102.341278 192.0 105.614761 172.0 109.045769 148.0 113.070595 184.0 114.524963 208.0 116.050789 156.0 120.145027 200.0 125.034706 176.0 126.0438 148.0 128.06398 180.0 129.328384 196.0 129.364594 224.0 135.062698 160.0 137.003326 188.0 137.766159 176.0 138.993668 140.0 139.056564 396.0 140.027664 132.0 141.833252 212.0 143.055817 184.0 144.004837 168.0 148.040253 408.0 150.046555 400.0 151.053391 196.0 152.062836 528.0 153.034531 176.0 153.062866 180.0 154.010635 188.0 154.040695 120.0 154.059219 136.0 155.027603 208.0 156.027756 192.0 157.022903 328.0 158.027985 252.0 159.74118 184.0 161.013412 1044.0 161.059769 232.0 163.016785 420.0 166.06955 172.0 167.050858 376.0 167.209778 208.0 168.052383 280.0 170.174774 152.0 173.016953 188.0 175.061951 172.0 176.344116 188.0 177.037079 188.0 177.058609 184.0 179.044876 160.0 179.052795 156.0 179.05957 308.0 182.03537 580.0 183.000244 260.0 183.043121 160.0 184.040787 152.0 185.013733 1668.0 185.583038 160.0 186.023315 280.0 187.014816 604.0 189.014664 692.0 190.014465 132.0 191.00853 560.0 192.02388 176.0 192.564148 224.0 194.039032 196.0 194.062363 164.0 194.891113 200.0 195.045456 336.0 196.051361 160.0 197.953857 140.0 199.134521 140.0 201.038528 156.0 202.037888 140.0 203.028381 156.0 203.057602 184.0 205.024948 304.0 206.057892 144.0 207.047714 280.0 208.046463 176.0 210.160767 176.0 211.10022 208.0 212.240433 208.0 212.40863 152.0 213.010941 1552.0 214.017151 480.0 215.006058 608.0 215.40979 140.0 216.023056 148.0 217.002594 388.0 217.966537 140.0 219.005829 192.0 221.611511 144.0 222.055191 404.0 223.063019 920.0 224.042786 292.0 224.065598 240.0 225.060181 136.0 226.055237 144.0 229.104675 200.0 229.339706 160.0 231.019394 816.0 231.42717 212.0 233.01619 472.0 233.621429 148.0 233.937241 160.0 234.074921 172.0 237.433395 168.0 238.059494 184.0 239.819199 276.0 240.00029 172.0 240.019943 140.0 240.15358 168.0 240.902267 164.0 241.007065 6428.0 241.108002 144.0 242.008606 628.0 242.096222 164.0 242.604279 216.0 242.954712 160.0 243.02095 8372.0 244.021698 1412.0 244.987534 204.0 245.018631 2516.0 245.875427 120.0 246.019867 544.0 246.469803 152.0 251.50087 140.0 256.598694 156.0 257.981049 140.0 258.032898 824.0 259.014954 1688.0 259.078766 180.0 260.022766 372.0 260.089783 168.0 261.013031 724.0 261.535217 180.0 265.035919 208.0 268.002472 220.0 272.974609 172.0 274.003876 444.0 275.008453 180.0 276.005798 108.0 278.095337 148.0 291.125702 148.0 301.945282 152.0 304.965759 804.0 305.118042 236.0 305.351044 164.0 305.968384 460.0 306.151459 216.0 306.959076 404.0 308.038361 152.0 314.933594 140.0 319.499298 152.0 320.750305 100.0 321.369751 240.0 321.598145 144.0 321.861115 144.0 321.912292 224.0 321.938202 188.0 321.994324 34528.0 322.051117 364.0 322.092499 172.0 322.143829 112.0 322.231659 136.0 322.997986 3548.0 323.159271 696.0 323.938416 192.0 323.990295 10352.0 324.155426 392.0 324.470612 148.0 324.592651 96.0 324.860474 132.0 324.940613 140.0 324.99292 1380.0 325.563293 120.0 327.229797 160.0 336.061279 148.0 337.031616 520.0 337.958923 160.0 338.037903 172.0 340.127045 176.0 340.164734 208.0 340.554382 144.0 341.141235 152.0 343.15976 192.0 447.207184 148.0 1558.900757 172.0 1589.49231 168.0 1766.913696 152.0 1783.635132 184.0 1962.218872 220.0 END IONS BEGIN IONS PEPMASS=352.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Meloxicam [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN1/C(=C(/O)\c2ccccc2S1(=O)=O)/C(=O)Nc3ncc(C)s3 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077137 SCANS=1472 46.156677 172.0 46.693703 160.0 48.345547 192.0 51.693863 144.0 53.349709 188.0 53.887489 220.0 54.256306 212.0 55.386585 244.0 55.478458 164.0 55.77832 184.0 56.322201 148.0 56.873219 168.0 57.033939 140.0 57.243061 188.0 57.543118 180.0 58.498219 140.0 59.547157 208.0 61.780895 148.0 65.061638 152.0 67.08712 320.0 68.044174 152.0 68.201874 176.0 69.094009 176.0 69.433578 184.0 72.937912 232.0 73.600632 160.0 73.935684 192.0 74.144615 148.0 75.185089 164.0 81.231789 196.0 81.905869 148.0 83.536842 228.0 83.837265 160.0 84.211273 140.0 87.106682 172.0 88.352173 156.0 88.938705 152.0 88.991272 168.0 91.043869 188.0 96.985031 268.0 102.663765 160.0 103.443657 144.0 103.472 192.0 103.632004 160.0 103.702927 168.0 105.034897 256.0 105.169411 168.0 105.206154 156.0 105.852234 184.0 107.00618 152.0 107.957405 240.0 109.007736 132.0 112.434547 208.0 112.647804 196.0 113.016678 340.0 113.993179 144.0 114.025055 140.0 114.399414 140.0 114.879509 192.0 115.033073 39016.0 115.276009 188.0 116.035126 2040.0 117.030014 516.0 118.027489 144.0 118.726936 144.0 118.813698 152.0 119.833351 148.0 124.325859 152.0 127.028015 160.0 128.569092 160.0 131.549286 216.0 132.93399 156.0 134.688339 240.0 136.300781 228.0 137.004272 168.0 138.257278 176.0 138.793716 192.0 140.274857 140.0 141.01236 19436.0 141.129959 120.0 142.014557 1444.0 142.944061 152.0 143.008194 512.0 143.051254 116.0 143.124054 116.0 144.04216 192.0 146.056656 396.0 148.076874 216.0 148.408859 148.0 153.000031 976.0 154.005814 164.0 154.992889 192.0 156.063904 188.0 158.058121 228.0 164.019928 208.0 165.016678 148.0 168.59996 192.0 168.994675 596.0 176.015274 152.0 176.484344 184.0 180.007767 164.0 182.031509 260.0 184.05426 1744.0 184.186752 176.0 185.049423 172.0 185.084625 196.0 186.052536 220.0 188.148788 180.0 191.389526 160.0 194.028259 504.0 195.031052 156.0 196.025665 168.0 197.137604 156.0 200.0457 300.0 210.019348 544.0 211.029465 148.0 220.01207 168.0 245.580261 180.0 248.015961 156.0 257.422089 220.0 262.959991 148.0 265.008484 108.0 266.012299 164.0 268.961426 180.0 287.061707 180.0 288.60144 204.0 289.908051 148.0 298.947601 184.0 306.045288 164.0 311.745453 152.0 314.425415 164.0 331.19516 160.0 334.031189 780.0 335.039185 368.0 336.025757 164.0 337.007874 156.0 350.327545 156.0 350.972321 164.0 351.091644 176.0 351.121033 100.0 351.335632 236.0 351.590637 132.0 351.605438 100.0 351.944672 200.0 352.042542 36648.0 352.188507 148.0 352.548767 140.0 352.624115 100.0 352.655975 164.0 352.754242 96.0 353.04422 6856.0 354.039795 2280.0 354.234985 148.0 354.264587 96.0 355.040131 572.0 355.270599 140.0 355.372955 104.0 413.947205 164.0 1335.01062 144.0 1336.974731 164.0 1417.722778 176.0 1427.406494 192.0 1443.800659 172.0 1483.393921 160.0 1498.171509 160.0 1596.937256 164.0 1600.980225 184.0 1611.157837 160.0 1672.502441 168.0 1696.083862 168.0 1750.688599 148.0 1760.094727 148.0 1770.363525 188.0 1775.861328 152.0 1776.129639 188.0 1778.520996 216.0 1781.401245 156.0 1816.687744 140.0 1819.513794 224.0 1862.759766 172.0 1864.134521 140.0 1884.296875 156.0 1898.587769 236.0 1913.045776 156.0 1959.065308 180.0 1964.469116 188.0 1969.385742 148.0 END IONS BEGIN IONS PEPMASS=233.13 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Aminoglutethimide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077138 SCANS=999 44.909061 180.0 44.957088 268.0 45.046547 180.0 45.078613 140.0 45.104004 200.0 45.768093 176.0 46.166172 204.0 46.209457 176.0 46.525238 192.0 46.759033 164.0 46.789616 196.0 47.010502 192.0 47.415962 200.0 47.698177 176.0 47.748207 204.0 47.841774 168.0 47.923035 148.0 48.585285 156.0 48.711613 144.0 48.835323 188.0 49.157143 280.0 49.175285 156.0 49.557053 204.0 49.756367 108.0 49.869995 212.0 50.504494 188.0 50.678619 144.0 50.69846 140.0 50.714046 252.0 50.93256 224.0 51.087505 140.0 51.175743 244.0 51.257862 180.0 51.332481 184.0 51.393818 140.0 51.448051 176.0 51.821331 156.0 52.178707 144.0 52.223282 220.0 52.53442 228.0 52.745251 168.0 52.991272 152.0 53.09129 184.0 53.210274 164.0 53.259647 192.0 53.509773 176.0 53.887764 192.0 53.921131 144.0 53.935745 244.0 54.479404 144.0 54.538181 164.0 54.716179 204.0 55.012497 140.0 55.34515 148.0 55.492447 116.0 55.662144 220.0 55.677525 144.0 56.019917 156.0 56.207275 144.0 56.453754 200.0 57.68502 200.0 57.786484 164.0 58.038189 176.0 58.101612 148.0 58.136513 148.0 58.435856 148.0 58.493687 148.0 58.62162 232.0 58.882496 176.0 59.009327 140.0 59.41518 188.0 59.777794 148.0 59.842442 200.0 60.149227 160.0 60.424305 192.0 60.461441 184.0 60.777565 192.0 60.788425 160.0 60.87302 196.0 60.991879 168.0 61.159866 216.0 61.455963 192.0 61.518391 184.0 61.812222 220.0 61.910843 172.0 62.22131 156.0 62.417709 212.0 62.669556 180.0 62.790936 180.0 62.841415 180.0 62.898228 200.0 63.111504 256.0 63.277634 148.0 64.113152 156.0 64.180107 144.0 64.223335 168.0 64.488213 236.0 64.515388 176.0 64.64814 140.0 64.840317 160.0 65.353683 256.0 65.724777 188.0 65.971886 192.0 66.007454 160.0 66.114227 156.0 66.947586 224.0 67.201324 140.0 67.439743 156.0 67.572197 208.0 67.616379 212.0 68.345352 200.0 68.917137 176.0 69.062614 200.0 69.165062 140.0 69.380554 176.0 69.518227 200.0 70.287643 148.0 71.266548 192.0 72.293465 144.0 72.356094 160.0 72.48143 156.0 72.713753 172.0 72.983856 180.0 73.616043 148.0 73.99221 148.0 74.04187 192.0 74.149849 160.0 75.014381 144.0 75.091972 172.0 75.124741 168.0 75.361267 164.0 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268.0 1681.223999 212.0 1685.73999 152.0 1687.456421 156.0 1689.263794 196.0 1703.404175 176.0 1706.68335 232.0 1710.245361 204.0 1713.844238 140.0 1713.951294 152.0 1717.842773 144.0 1720.78064 148.0 1730.122803 156.0 1731.439331 176.0 1754.088989 148.0 1757.199585 152.0 1762.401123 160.0 1765.109375 212.0 1766.455811 248.0 1779.873657 156.0 1787.615479 148.0 1791.41272 140.0 1801.974976 152.0 1808.004028 280.0 1828.984619 168.0 1830.551147 168.0 1838.095093 160.0 1843.013428 188.0 1854.009277 176.0 1863.80896 140.0 1864.831665 160.0 1871.257568 164.0 1871.369507 140.0 1871.464111 168.0 1877.013184 212.0 1887.176025 236.0 1892.046875 148.0 1892.644287 192.0 1893.848022 156.0 1904.047607 224.0 1905.237671 144.0 1910.627686 176.0 1912.300171 216.0 1917.306152 184.0 1920.078491 180.0 1928.704712 180.0 1932.211426 148.0 1933.138794 304.0 1936.087646 212.0 1936.104614 180.0 1936.789673 140.0 1941.233032 244.0 1942.829346 180.0 1943.724243 180.0 1949.124512 164.0 1951.020996 184.0 1954.083496 152.0 1954.488281 184.0 1954.937012 156.0 1955.447388 160.0 1955.957886 164.0 1956.046021 172.0 1956.389282 164.0 1963.632324 216.0 1966.393799 200.0 1971.807739 200.0 1977.839722 164.0 1982.923706 192.0 1998.321533 184.0 1999.816528 172.0 2001.855347 168.0 2002.078003 188.0 2003.218018 172.0 END IONS BEGIN IONS PEPMASS=439.225 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=QUINAPRIL HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077139 SCANS=1198 65.853889 200.0 74.316093 140.0 78.342957 160.0 79.052742 216.0 86.141792 176.0 86.457962 200.0 86.865578 156.0 89.968384 176.0 90.75354 160.0 91.057159 172.0 91.155952 152.0 91.349876 216.0 98.626617 148.0 99.531982 144.0 101.99131 192.0 102.055641 244.0 104.281372 228.0 105.379738 220.0 116.304008 188.0 117.070007 2488.0 118.071831 280.0 121.150734 184.0 124.410202 184.0 128.770004 216.0 130.063278 580.0 130.086334 2516.0 130.790222 192.0 131.090973 144.0 131.371292 188.0 131.992508 164.0 132.082428 444.0 133.087769 220.0 133.103851 148.0 133.996277 168.0 134.096634 1080.0 134.302872 140.0 135.101074 316.0 138.791367 148.0 145.06015 368.0 151.068375 160.0 154.067566 160.0 156.12236 156.0 160.111832 4420.0 161.117355 728.0 161.14325 164.0 162.128082 276.0 162.474945 200.0 168.10672 196.0 171.121277 224.0 175.115692 156.0 176.069473 152.0 178.084457 260.0 179.082352 144.0 184.121933 144.0 185.412399 212.0 188.072098 172.0 189.089081 188.0 190.166199 160.0 198.132278 136.0 199.078491 152.0 206.117447 160.0 207.122208 140.0 213.167007 148.0 215.143326 112.0 216.146683 200.0 218.138519 136.0 219.132782 196.0 224.760452 140.0 227.084869 148.0 227.135864 144.0 233.873962 128.0 234.149368 19740.0 234.238388 116.0 235.154022 4156.0 235.786484 152.0 236.021866 180.0 236.155151 324.0 237.036667 104.0 241.118729 156.0 257.150726 164.0 259.167297 160.0 260.116302 220.0 260.180115 276.0 261.178253 160.0 265.164093 160.0 280.150482 148.0 284.169922 356.0 285.183136 180.0 294.147583 104.0 301.19043 192.0 302.190125 472.0 310.502686 212.0 319.185883 172.0 320.195129 256.0 321.213379 180.0 322.126831 224.0 364.991364 160.0 365.183777 2324.0 366.188812 336.0 367.193542 128.0 370.387756 176.0 375.31076 140.0 376.491547 148.0 382.022552 168.0 390.911987 180.0 421.11441 136.0 428.492615 156.0 438.341614 144.0 438.537476 152.0 438.870972 272.0 439.071136 140.0 439.160004 272.0 439.223816 16444.0 440.16864 140.0 440.226471 4492.0 440.30542 192.0 441.22995 1072.0 442.223053 160.0 442.369202 124.0 442.482849 124.0 537.236877 140.0 565.244019 172.0 976.574341 204.0 1296.667847 168.0 1386.044678 172.0 1633.338867 140.0 1828.226074 176.0 1866.145752 192.0 1888.783325 188.0 END IONS BEGIN IONS PEPMASS=439.226 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=QUINAPRIL HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077140 SCANS=1208 45.543465 160.0 45.684608 152.0 46.445133 168.0 47.13538 248.0 47.310452 196.0 49.026016 200.0 49.159893 184.0 50.044392 192.0 50.501621 244.0 50.855843 180.0 52.788578 148.0 53.101395 152.0 53.423862 192.0 53.482067 180.0 53.632095 188.0 54.202057 156.0 54.763252 172.0 56.153522 164.0 56.28186 152.0 57.688133 212.0 58.086391 200.0 58.148602 140.0 58.245777 152.0 59.522568 148.0 60.487701 156.0 60.639492 212.0 60.990273 156.0 61.530827 148.0 61.576111 168.0 63.230091 156.0 63.302914 188.0 64.129036 208.0 64.742538 148.0 65.019882 168.0 65.25441 212.0 68.05072 200.0 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1924.457397 160.0 1929.314941 152.0 1938.496338 188.0 1940.757935 156.0 1942.827637 168.0 1949.439209 148.0 1950.555298 172.0 1960.941528 180.0 1968.722778 148.0 1978.209839 156.0 1979.582153 160.0 1991.057495 148.0 1993.536011 148.0 1996.496338 144.0 2001.639893 144.0 END IONS BEGIN IONS PEPMASS=461.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_A2A7B2B6C2C6D2D6_BB6_01_15710.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=QUINAPRIL HYDROCHLORIDE [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077141 SCANS=1230 76.974846 180.0 97.069275 208.0 117.073631 232.0 128.059479 184.0 134.09758 152.0 135.037262 140.0 184.057007 176.0 185.127838 160.0 201.048965 192.0 207.007538 140.0 210.614029 160.0 215.544205 140.0 220.632263 168.0 228.105621 152.0 230.128906 144.0 234.15007 168.0 234.571564 168.0 247.038834 172.0 248.044022 176.0 252.110443 172.0 255.977417 140.0 256.131165 792.0 265.055389 140.0 288.929352 152.0 302.136505 3960.0 303.141022 532.0 344.917023 172.0 346.956696 220.0 347.958405 164.0 348.883453 144.0 349.169556 144.0 349.735291 156.0 359.177826 196.0 375.619049 216.0 386.509033 220.0 458.008636 144.0 458.221619 392.0 459.235291 1044.0 459.304413 160.0 460.243073 772.0 460.995087 192.0 461.065887 136.0 461.204559 9712.0 461.875824 172.0 462.034271 104.0 462.115387 152.0 462.207733 3316.0 462.261108 288.0 462.401031 168.0 462.504822 156.0 462.751007 188.0 463.045929 176.0 463.211395 764.0 463.352692 144.0 464.21347 256.0 466.201782 148.0 477.195618 184.0 654.292908 148.0 1902.647339 164.0 END IONS BEGIN IONS PEPMASS=375.219 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=METHYLPREDNISOLONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077142 SCANS=1200 45.613335 168.0 45.764011 148.0 46.738579 176.0 47.050697 204.0 47.173809 168.0 47.392624 152.0 47.430996 184.0 47.450188 176.0 48.499264 144.0 50.451969 144.0 53.635006 156.0 53.861176 148.0 54.651367 164.0 55.698063 204.0 58.277676 216.0 59.24036 140.0 59.890659 196.0 60.695297 140.0 61.024467 148.0 61.284397 140.0 61.58548 152.0 62.549809 148.0 63.209515 172.0 63.559704 152.0 64.137001 168.0 64.718513 152.0 65.202965 140.0 66.206627 152.0 66.508003 180.0 67.108292 172.0 67.893188 156.0 67.989983 240.0 68.108192 208.0 68.900551 148.0 69.330765 180.0 69.872078 204.0 72.198662 156.0 72.5 168.0 73.834717 152.0 73.87748 140.0 74.515236 152.0 74.534134 220.0 74.971222 160.0 77.046478 228.0 77.231773 184.0 78.318268 164.0 79.740814 164.0 80.378357 156.0 82.18708 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376.218475 756.0 377.176086 384.0 377.240936 208.0 764.761719 144.0 963.556213 200.0 1295.17688 156.0 1329.503418 212.0 1342.532593 144.0 1421.779175 172.0 1535.345337 196.0 1536.109741 196.0 1673.877441 148.0 1687.650879 236.0 1811.896973 252.0 1913.741333 144.0 1928.125732 140.0 1966.276855 184.0 1979.289551 148.0 END IONS BEGIN IONS PEPMASS=528.189 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=DAUNORUBICIN HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077144 SCANS=1135 45.247124 172.0 45.409264 196.0 46.213493 148.0 46.866592 140.0 47.080757 148.0 47.108074 236.0 47.147701 168.0 47.749561 140.0 48.717148 164.0 48.776901 180.0 50.867218 180.0 50.885674 204.0 51.043388 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100.0 335.97113 100.0 336.051971 204.0 336.093658 592.0 337.092621 152.0 337.401215 112.0 339.08963 292.0 339.60022 96.0 340.086517 200.0 340.286591 148.0 343.274353 148.0 344.444305 160.0 345.07663 1000.0 346.087463 632.0 348.063385 1444.0 348.129456 164.0 349.066895 708.0 350.071106 136.0 351.062164 100.0 352.059723 132.0 355.145874 200.0 355.843872 168.0 356.674072 228.0 357.151611 160.0 358.066193 180.0 359.113953 188.0 360.606171 104.0 361.843445 116.0 361.907196 208.0 361.952667 100.0 362.109985 404.0 362.151398 156.0 362.212616 100.0 362.277771 168.0 362.406281 144.0 362.500946 172.0 362.610687 144.0 362.698395 144.0 362.845154 212.0 362.874786 224.0 362.969849 408.0 363.013855 204.0 363.088135 142576.0 363.205414 132.0 363.430298 168.0 363.494202 204.0 363.516266 364.0 363.664581 120.0 363.711945 336.0 363.78772 148.0 363.841675 152.0 363.968353 176.0 364.089722 34820.0 364.201294 180.0 364.243713 124.0 364.281433 148.0 364.312653 104.0 364.690857 120.0 365.043304 156.0 365.092438 4812.0 365.450317 96.0 365.752289 228.0 366.093414 956.0 366.154877 200.0 366.216919 164.0 366.308228 184.0 366.397369 208.0 366.470001 100.0 366.603973 232.0 366.700928 132.0 378.410675 120.0 380.081604 248.0 380.914886 104.0 381.046234 104.0 381.097015 15388.0 381.237854 144.0 381.330475 176.0 382.100739 5004.0 383.102386 552.0 384.123474 140.0 385.680237 140.0 390.0979 180.0 398.126129 332.0 399.106049 880.0 400.105225 140.0 406.116699 180.0 407.106262 132.0 441.522675 176.0 448.281494 148.0 456.084412 156.0 486.609772 156.0 500.426544 140.0 510.176697 244.0 511.187897 272.0 527.295898 164.0 527.752991 180.0 528.186707 3552.0 529.188293 1076.0 530.107971 104.0 530.198853 388.0 530.285156 140.0 531.22113 144.0 531.603943 124.0 592.329285 152.0 673.740845 140.0 690.112305 192.0 1014.090698 184.0 1087.598511 184.0 1473.407349 172.0 1493.130005 152.0 1529.689697 252.0 1632.494629 144.0 1719.137329 168.0 1744.689697 144.0 1748.282959 152.0 1828.243408 160.0 1839.852539 192.0 1870.714233 220.0 1878.892578 176.0 1922.886841 148.0 1939.207031 152.0 1975.936279 148.0 1991.573486 172.0 1992.257446 172.0 END IONS BEGIN IONS PEPMASS=310.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077145 SCANS=1286 51.970329 168.0 59.182087 184.0 79.293457 208.0 91.050095 180.0 97.512848 148.0 105.719002 160.0 106.007744 176.0 115.053688 244.0 129.068893 640.0 129.111069 144.0 130.072754 172.0 155.441452 160.0 158.975662 348.0 159.977066 256.0 160.97345 4192.0 161.976974 408.0 162.969833 676.0 165.157043 164.0 200.792038 204.0 200.969009 212.0 230.864136 144.0 233.93161 148.0 240.075821 168.0 241.065796 160.0 249.997299 196.0 254.108185 176.0 257.242889 176.0 267.084167 148.0 269.329956 148.0 276.045868 252.0 276.087372 184.0 277.035828 5296.0 278.040253 1584.0 279.037781 1768.0 280.036041 392.0 283.313629 152.0 285.028076 172.0 292.267578 204.0 294.951508 164.0 308.0802 248.0 309.075439 124.0 309.13031 476.0 309.196991 160.0 310.142303 756.0 310.198975 168.0 311.142303 424.0 312.147247 232.0 313.074677 140.0 313.201508 360.0 322.001282 156.0 355.002716 180.0 904.936523 212.0 1694.622314 168.0 1852.188843 192.0 1934.176025 256.0 END IONS BEGIN IONS PEPMASS=327.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME="(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1cc(C)c(/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)c(C)c1C INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077146 SCANS=3134 45.150673 144.0 46.413849 144.0 49.579334 168.0 51.924393 164.0 53.719479 160.0 54.071617 172.0 60.676575 144.0 61.468269 216.0 61.978027 172.0 66.740189 152.0 66.901253 220.0 68.086708 144.0 68.788124 204.0 70.478836 156.0 70.798332 152.0 73.015961 152.0 73.598755 180.0 74.173584 144.0 77.548538 168.0 80.660378 184.0 80.792709 160.0 85.255363 248.0 88.056633 148.0 91.052856 360.0 92.261223 172.0 93.958931 148.0 97.512787 216.0 103.804054 164.0 104.999825 172.0 105.070969 172.0 106.071213 148.0 107.08699 188.0 107.634796 140.0 108.000595 148.0 109.065399 140.0 112.240219 256.0 114.065178 200.0 116.063789 164.0 117.066833 176.0 117.336311 180.0 119.086563 140.0 121.067841 168.0 121.102272 188.0 122.072296 140.0 128.808121 204.0 129.075256 160.0 130.079437 176.0 131.085922 2308.0 131.240997 208.0 131.409775 164.0 131.439438 144.0 132.089447 284.0 133.101685 1048.0 134.103302 312.0 135.080215 1296.0 136.091293 228.0 141.077148 148.0 143.08725 176.0 147.116592 228.0 148.998291 168.0 149.027451 140.0 149.096268 704.0 150.103195 540.0 151.112259 1460.0 152.113327 260.0 154.072159 180.0 154.277267 224.0 155.089188 168.0 156.092667 468.0 157.103363 320.0 157.273041 200.0 157.500259 140.0 158.083313 168.0 158.987442 192.0 159.081146 4008.0 160.082794 692.0 161.062042 156.0 161.101776 236.0 163.075394 128.0 163.111511 716.0 164.080627 152.0 164.117432 240.0 164.880814 164.0 166.076462 168.0 166.394669 140.0 166.630951 164.0 167.678238 156.0 169.098862 152.0 170.11998 192.0 171.081558 476.0 171.119644 172.0 171.24588 144.0 172.086884 300.0 172.997971 240.0 173.096893 468.0 174.108963 156.0 175.110001 348.0 176.116608 152.0 176.952255 168.0 176.980621 212.0 177.091019 10948.0 177.36824 144.0 177.728836 156.0 178.09729 1576.0 179.098343 252.0 182.088165 172.0 186.102295 796.0 187.111679 588.0 188.112213 184.0 189.096878 180.0 189.126343 256.0 194.110825 152.0 195.12149 160.0 197.101044 136.0 197.130127 188.0 198.103638 176.0 199.115967 224.0 200.11554 136.0 201.12709 1216.0 202.133987 276.0 203.144836 896.0 204.145584 224.0 206.107452 156.0 209.134933 176.0 212.113098 168.0 212.292297 192.0 213.128067 1060.0 214.132812 256.0 214.158112 172.0 214.356216 156.0 217.156891 164.0 218.106796 140.0 218.131378 160.0 220.125519 228.0 221.132614 152.0 222.134338 300.0 223.107224 360.0 223.143585 176.0 224.115891 292.0 225.128647 136.0 226.138367 156.0 227.120056 160.0 227.142746 376.0 227.474426 140.0 228.147934 464.0 229.157349 120.0 234.101242 152.0 234.137589 224.0 235.126282 156.0 235.152649 128.0 236.149612 220.0 237.126328 504.0 237.161865 160.0 238.1297 264.0 238.160416 160.0 239.141235 344.0 240.152069 152.0 241.159042 144.0 248.112564 200.0 249.126221 144.0 249.168701 216.0 251.149292 304.0 252.112976 124.0 252.151703 280.0 253.156281 380.0 254.146103 140.0 255.145554 184.0 256.177124 128.0 260.159027 140.0 262.13382 100.0 263.145416 316.0 264.148438 208.0 265.119751 256.0 265.154205 152.0 266.159698 116.0 266.888885 148.0 267.134613 312.0 267.173584 1476.0 267.272705 172.0 268.13562 164.0 268.176727 316.0 269.181274 176.0 277.155731 360.0 278.129822 232.0 278.170624 168.0 279.135895 404.0 280.146515 200.0 281.191071 1564.0 281.617523 152.0 282.203522 204.0 282.282593 140.0 283.209595 296.0 291.879639 212.0 292.177643 136.0 293.896088 164.0 294.083771 244.0 294.16391 208.0 294.196411 160.0 295.171844 132.0 296.17337 140.0 305.893341 216.0 308.611023 144.0 308.907898 176.0 309.185303 6696.0 309.282715 196.0 310.185669 1252.0 310.239014 188.0 311.158936 276.0 311.183868 348.0 311.502319 152.0 312.172882 96.0 325.155212 196.0 326.184082 140.0 327.194519 5752.0 328.198639 1740.0 328.600311 100.0 329.195648 296.0 331.154572 144.0 1153.851562 228.0 1721.494141 196.0 1723.484863 164.0 1755.07605 208.0 1779.180176 160.0 1981.553467 176.0 1981.757202 164.0 1983.857666 168.0 END IONS BEGIN IONS PEPMASS=137.108 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Phenelzine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=NNCCc1ccccc1 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077147 SCANS=343 73.759483 148.0 103.05304 160.0 105.070709 1028.0 106.071411 452.0 137.115265 340.0 138.108414 152.0 1469.932617 168.0 END IONS BEGIN IONS PEPMASS=877.464 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=RIFAPENTINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(C=NN5CCN(CC5)C6CCCC6)c(O)c4c3C2=O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077148 SCANS=1990 45.605228 160.0 47.591465 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377.068329 144.0 377.103973 400.0 377.171478 64800.0 377.32251 168.0 377.384949 124.0 377.433716 128.0 377.481354 152.0 377.61084 136.0 377.71814 160.0 377.775208 200.0 377.855835 116.0 377.906769 156.0 378.01709 112.0 378.10733 124.0 378.17215 7104.0 378.360291 160.0 378.418976 152.0 378.605103 104.0 378.674713 168.0 378.809906 104.0 378.860687 144.0 378.93988 192.0 379.005219 144.0 379.052948 160.0 379.17627 1136.0 379.230194 292.0 379.357269 256.0 379.402771 292.0 379.451477 240.0 379.57724 236.0 379.619446 236.0 379.680664 272.0 379.736145 232.0 379.744934 176.0 379.793365 144.0 379.947998 156.0 380.174652 156.0 380.775574 112.0 380.811676 232.0 381.287628 164.0 381.349792 140.0 381.447205 128.0 382.335236 208.0 383.738281 112.0 383.83606 104.0 385.889618 132.0 389.1091 132.0 389.785858 120.0 393.056885 140.0 415.723206 128.0 417.20224 144.0 432.949463 204.0 435.275848 176.0 578.96344 140.0 591.421143 276.0 612.887695 144.0 696.663147 140.0 715.349792 104.0 782.008606 144.0 890.684937 160.0 971.058899 184.0 1642.101929 148.0 1654.651123 232.0 1668.686768 212.0 1679.664429 140.0 1748.041016 188.0 1789.036499 196.0 1875.322021 148.0 1931.466309 144.0 1940.021606 168.0 1941.099976 148.0 1952.006226 152.0 1975.829468 148.0 1994.842773 152.0 2000.6073 148.0 END IONS BEGIN IONS PEPMASS=188.588 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Gatifloxacin [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=COc1c(N2CCNC(C)C2)c(F)cc3c(=O)c(cn(C4CC4)c13)C(=O)O INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077151 SCANS=1055 44.937023 156.0 49.638298 164.0 51.332424 196.0 59.392105 200.0 63.616829 172.0 65.09211 164.0 74.595993 164.0 77.454056 156.0 85.501945 164.0 90.56588 244.0 93.885796 172.0 94.020844 180.0 97.032028 168.0 99.941391 176.0 100.932724 328.0 100.960724 140.0 101.030731 204.0 105.937378 180.0 106.173912 176.0 113.963371 160.0 116.970291 152.0 117.791855 164.0 121.032814 128.0 122.03952 176.0 123.931091 236.0 124.563362 172.0 125.039185 204.0 125.097054 144.0 125.591728 160.0 126.031517 160.0 127.175873 140.0 128.959732 160.0 133.492126 192.0 134.041183 148.0 134.621292 148.0 139.982635 260.0 141.72113 156.0 141.958176 148.0 141.988998 144.0 144.923462 144.0 145.098419 140.0 145.926651 136.0 145.955582 168.0 146.063797 160.0 149.022522 148.0 149.054367 144.0 149.689316 168.0 150.027985 204.0 151.391373 152.0 152.1073 144.0 153.019333 140.0 153.105515 144.0 156.062592 176.0 156.388489 164.0 158.573914 148.0 159.967957 172.0 160.061111 196.0 160.489456 280.0 161.67923 264.0 162.066666 180.0 163.039886 128.0 163.937775 380.0 164.049011 196.0 164.069412 176.0 165.040619 160.0 165.585327 184.0 165.987 144.0 166.048538 188.0 167.521362 176.0 168.049866 260.0 169.078308 196.0 170.1073 156.0 172.7052 140.0 174.060104 148.0 175.027756 328.0 175.051453 164.0 176.140686 168.0 177.02388 396.0 177.069061 144.0 178.056137 152.0 178.664352 156.0 179.018692 156.0 179.065826 184.0 179.582626 20384.0 179.645493 200.0 179.759415 192.0 179.845688 124.0 180.007675 160.0 180.034378 160.0 180.084167 4684.0 180.157242 120.0 180.2229 160.0 180.581009 564.0 181.081802 280.0 183.056625 144.0 183.487473 212.0 184.061249 228.0 184.321732 140.0 185.070984 184.0 186.07515 164.0 186.781006 184.0 186.961441 160.0 187.003326 152.0 188.05896 124.0 188.139618 160.0 188.173264 152.0 188.587616 52340.0 188.659027 124.0 188.68782 96.0 188.726807 140.0 188.836121 136.0 188.919235 100.0 188.948013 176.0 189.088455 11060.0 189.14537 180.0 189.198807 100.0 189.291092 216.0 189.589554 1132.0 189.751892 168.0 189.780792 148.0 189.888992 212.0 190.044952 192.0 190.093735 164.0 190.618393 108.0 190.715424 220.0 191.024979 200.0 191.070816 148.0 191.517059 104.0 192.043518 112.0 193.050583 156.0 193.11972 152.0 194.019928 168.0 198.089035 144.0 198.592865 176.0 199.052948 136.0 201.108261 208.0 203.037796 176.0 204.027359 120.0 204.063797 324.0 205.016632 1224.0 205.082382 116.0 205.932236 140.0 206.024536 452.0 206.080872 168.0 206.495285 196.0 207.096237 128.0 208.011017 140.0 208.071304 148.0 208.24646 212.0 209.099197 556.0 211.044647 160.0 216.041809 168.0 216.878723 144.0 217.047195 360.0 218.031616 152.0 218.053329 340.0 219.032318 164.0 220.003448 1588.0 221.005997 148.0 223.02562 160.0 223.10437 188.0 224.034653 100.0 224.175888 152.0 227.504852 164.0 229.057251 148.0 230.011826 148.0 230.039551 140.0 230.097366 132.0 231.021637 1172.0 231.086761 148.0 232.028656 204.0 232.072357 216.0 232.142334 184.0 233.040192 968.0 233.073593 176.0 234.078018 140.0 236.036316 360.0 236.067612 200.0 238.015015 1624.0 239.017517 176.0 239.047836 392.0 240.046753 272.0 240.220093 160.0 240.803467 152.0 241.039627 144.0 243.02301 156.0 243.064255 168.0 244.051102 140.0 244.097733 140.0 245.038681 592.0 246.036697 304.0 246.068817 164.0 247.051102 1336.0 247.098297 160.0 248.025223 256.0 248.050674 176.0 249.031799 304.0 250.029053 184.0 250.05423 176.0 251.046906 248.0 253.066986 132.0 254.061508 164.0 255.09613 156.0 256.069336 176.0 258.073792 160.0 259.06012 148.0 260.059174 2120.0 261.035217 172.0 261.068573 668.0 262.070496 424.0 263.040222 112.0 264.06427 196.0 265.059479 300.0 267.103973 188.0 267.514008 172.0 268.103516 184.0 272.054688 156.0 273.074402 368.0 274.87204 148.0 275.084137 3540.0 276.088074 852.0 277.098022 184.0 278.065826 256.0 279.076263 504.0 283.089539 276.0 285.07312 180.0 285.906067 156.0 286.074402 152.0 287.126617 164.0 293.093994 876.0 294.086823 172.0 298.115143 416.0 299.078217 160.0 300.091034 192.0 301.098236 104.0 303.097748 156.0 307.814911 148.0 315.108704 416.0 316.100739 320.0 316.999756 176.0 317.669861 268.0 318.126068 21640.0 318.899841 152.0 319.039917 168.0 319.12973 4220.0 319.307983 128.0 320.133911 1068.0 321.133789 464.0 333.125458 216.0 334.137634 160.0 336.136963 1124.0 337.140686 456.0 338.141968 200.0 347.895294 144.0 1337.090454 180.0 1756.071411 188.0 1843.122437 168.0 1936.113159 216.0 1962.562988 156.0 END IONS BEGIN IONS PEPMASS=306.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Sertraline [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077152 SCANS=1258 46.25132 160.0 46.720848 184.0 47.155834 188.0 49.236626 140.0 49.460331 144.0 50.000702 152.0 50.446423 160.0 51.31385 172.0 51.483654 208.0 51.635727 196.0 51.879993 176.0 52.407452 184.0 52.566067 144.0 52.655571 188.0 52.72781 220.0 53.649532 360.0 53.685986 148.0 54.259167 156.0 55.508041 148.0 56.08041 152.0 56.939209 160.0 58.056 240.0 58.36882 160.0 59.175983 164.0 59.481056 192.0 59.672817 136.0 60.521698 148.0 60.737114 144.0 60.760384 172.0 60.929607 152.0 61.327972 156.0 61.641663 152.0 61.793331 152.0 63.421673 264.0 63.45496 176.0 63.493233 128.0 63.847172 164.0 64.734467 164.0 65.286507 212.0 65.352455 160.0 65.724655 144.0 66.047768 160.0 66.110863 200.0 66.662224 212.0 67.591705 140.0 67.984993 152.0 68.035881 192.0 68.445267 144.0 68.545753 168.0 68.713928 168.0 69.852043 192.0 70.028481 144.0 71.157242 192.0 71.212654 144.0 71.926575 140.0 72.313637 184.0 72.644051 176.0 73.484474 160.0 73.530548 144.0 73.644936 180.0 75.122879 144.0 75.61879 144.0 75.779099 168.0 76.349686 168.0 76.448349 144.0 76.753189 184.0 76.805511 164.0 77.631012 212.0 77.644592 156.0 77.799454 212.0 78.24424 164.0 78.383377 184.0 78.408051 200.0 78.849266 200.0 79.164162 216.0 79.371155 188.0 79.644791 140.0 79.660782 180.0 79.829628 156.0 79.856308 264.0 80.342598 148.0 80.61042 188.0 80.703369 188.0 82.141899 188.0 82.221291 148.0 82.430771 148.0 82.584435 160.0 83.629539 184.0 83.647743 156.0 83.815292 208.0 84.004898 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119.004532 152.0 119.53054 180.0 119.706863 204.0 120.356667 144.0 121.027931 144.0 121.052017 156.0 121.591309 184.0 122.541252 172.0 122.823425 160.0 123.002197 668.0 123.517014 168.0 123.572319 172.0 124.004517 700.0 125.00264 292.0 125.377602 152.0 125.555954 148.0 126.001892 156.0 126.049301 156.0 127.023201 192.0 127.053459 764.0 127.297012 152.0 127.793762 164.0 128.061829 3236.0 129.018021 140.0 129.070145 22756.0 129.215164 228.0 129.312469 152.0 129.364532 208.0 130.07283 2756.0 130.535248 204.0 130.897049 204.0 131.049667 152.0 131.076248 176.0 132.962067 324.0 132.995773 144.0 133.156494 148.0 133.556412 152.0 134.605026 208.0 134.95726 408.0 137.866562 148.0 139.244095 188.0 140.718185 224.0 140.952026 184.0 141.074921 148.0 141.216797 140.0 141.934357 140.0 142.368607 144.0 142.513992 136.0 142.996231 160.0 143.780334 148.0 144.368011 188.0 144.434982 212.0 144.784424 148.0 145.06694 216.0 145.105515 180.0 146.460846 168.0 147.708786 204.0 148.323822 140.0 148.377151 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168.652725 112.0 171.707367 176.0 172.754776 192.0 172.830643 152.0 172.988419 208.0 173.322906 156.0 174.740723 152.0 176.936539 184.0 177.808624 164.0 178.943665 156.0 183.166901 140.0 185.637177 220.0 189.020599 204.0 190.083633 144.0 195.110565 188.0 196.955322 164.0 196.993683 1396.0 197.993301 492.0 198.988541 1016.0 199.196198 184.0 199.999069 204.0 200.420013 148.0 200.481995 148.0 200.958542 156.0 202.63797 144.0 203.084412 176.0 204.094513 1036.0 205.101334 968.0 205.321335 168.0 206.105942 264.0 206.80127 168.0 207.119598 168.0 207.216492 152.0 210.137573 164.0 211.281647 144.0 212.035492 396.0 212.072174 168.0 214.035309 176.0 214.583786 152.0 214.922119 160.0 215.035919 156.0 221.288544 144.0 221.922592 156.0 225.048706 392.0 226.055664 192.0 226.886688 156.0 227.495667 180.0 227.57373 188.0 228.105469 188.0 228.4543 204.0 231.702652 180.0 231.778397 140.0 232.955566 144.0 234.574448 144.0 238.045486 144.0 238.265091 164.0 238.680023 172.0 239.062561 268.0 239.37236 208.0 240.019455 196.0 240.070984 2824.0 240.939209 140.0 241.068588 380.0 242.06546 992.0 243.069382 148.0 243.119034 152.0 245.998123 264.0 247.011353 256.0 247.766983 160.0 248.000931 144.0 248.181793 180.0 249.010239 124.0 250.772141 180.0 252.650955 148.0 255.588898 152.0 257.0802 144.0 257.504791 180.0 257.881805 156.0 258.972839 192.0 259.004883 152.0 260.019684 128.0 262.940308 160.0 263.958252 168.0 265.074646 152.0 273.228638 156.0 273.527161 184.0 273.807037 144.0 274.215576 200.0 274.332153 152.0 274.420624 280.0 274.458038 276.0 274.645966 184.0 274.726654 264.0 274.780518 172.0 274.832214 168.0 274.908112 116.0 274.949371 144.0 275.040405 128652.0 275.174164 200.0 275.269714 112.0 275.447449 100.0 275.554657 120.0 275.582886 300.0 275.839508 160.0 275.894684 164.0 275.947479 152.0 276.043243 12852.0 276.110016 128.0 276.157654 252.0 276.473053 116.0 276.54071 160.0 276.875122 180.0 276.947693 236.0 276.978149 236.0 277.036896 57964.0 277.270752 124.0 277.38382 120.0 277.632355 100.0 277.754425 104.0 277.804565 104.0 277.837494 104.0 277.885254 200.0 277.923553 240.0 278.038849 3708.0 278.093262 144.0 278.149109 140.0 278.380676 168.0 278.696259 112.0 279.034302 376.0 279.449188 140.0 279.758789 116.0 280.730774 120.0 281.135132 120.0 281.398865 100.0 304.117462 164.0 305.141907 128.0 305.168243 208.0 306.080078 2564.0 307.087891 388.0 308.081787 1304.0 309.129578 100.0 331.687531 148.0 353.018158 168.0 395.252075 152.0 410.100647 148.0 669.170471 140.0 1088.128784 232.0 1116.343262 240.0 1149.685181 144.0 1179.768433 180.0 1281.837524 220.0 1290.274048 228.0 1308.086548 140.0 1310.383911 168.0 1334.587158 156.0 1367.175659 164.0 1387.903442 192.0 1416.949097 192.0 1426.976074 264.0 1467.947998 164.0 1469.076782 176.0 1471.289917 148.0 1480.43457 160.0 1491.782349 328.0 1538.543213 244.0 1542.839966 180.0 1555.585449 176.0 1569.991821 220.0 1573.029541 152.0 1579.026611 204.0 1595.909302 148.0 1605.863525 224.0 1620.716675 180.0 1627.301636 200.0 1641.648438 152.0 1645.109863 152.0 1648.106079 176.0 1665.743164 172.0 1669.56311 176.0 1674.568359 148.0 1678.081665 132.0 1708.366089 168.0 1733.283447 164.0 1738.623779 160.0 1739.893799 240.0 1750.711304 144.0 1767.322632 148.0 1769.498779 180.0 1770.972534 248.0 1773.184448 148.0 1774.215454 248.0 1807.171387 148.0 1810.828247 164.0 1815.68457 140.0 1818.322998 172.0 1827.151733 140.0 1828.215332 160.0 1829.023804 140.0 1829.194092 160.0 1836.59021 160.0 1838.543945 156.0 1844.317505 164.0 1865.885498 192.0 1868.560181 140.0 1872.140869 164.0 1873.277832 180.0 1888.556152 196.0 1896.157837 176.0 1898.940918 164.0 1902.368286 176.0 1905.677124 140.0 1915.516479 160.0 1920.319092 152.0 1943.483765 180.0 1945.625244 284.0 1947.776733 188.0 1948.286255 152.0 1949.173584 140.0 1953.736694 144.0 1964.731201 192.0 1971.803955 148.0 1977.260742 144.0 1982.698486 180.0 1984.799438 164.0 1994.422852 148.0 1998.068726 136.0 1998.317871 212.0 1999.359009 180.0 1999.421265 184.0 2001.905029 168.0 END IONS BEGIN IONS PEPMASS=306.083 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003195_E2E6F2F6G2G6H2H6_BB7_01_15711.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION2 NAME=Sertraline [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N/A INCHI=CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000077153 SCANS=1267 45.550133 152.0 46.344761 156.0 46.620224 148.0 47.092979 156.0 49.141697 192.0 49.559757 180.0 49.785603 160.0 51.076023 184.0 51.100208 224.0 51.649441 176.0 52.149853 144.0 53.62912 180.0 53.852356 228.0 54.473419 164.0 55.420582 164.0 56.813118 196.0 57.343918 196.0 57.559647 152.0 57.859016 176.0 60.302021 208.0 60.822449 200.0 61.074169 176.0 62.694641 180.0 63.405815 252.0 63.705704 176.0 63.724766 172.0 63.858299 164.0 64.825768 156.0 65.187027 160.0 65.777908 148.0 65.886108 168.0 65.932968 192.0 67.122894 184.0 67.570198 140.0 67.703598 224.0 69.002953 164.0 69.120384 160.0 69.53302 144.0 70.010155 140.0 70.218475 160.0 71.135406 140.0 71.426285 236.0 71.845566 164.0 71.929939 192.0 72.207039 228.0 73.237282 144.0 73.899643 184.0 74.461906 236.0 74.792023 180.0 75.048714 156.0 75.198792 140.0 75.316521 152.0 76.582397 144.0 77.475014 180.0 77.776627 148.0 78.182625 160.0 78.360466 152.0 79.891441 164.0 80.240929 164.0 80.667603 160.0 80.748062 152.0 83.975708 172.0 86.263634 140.0 87.313087 164.0 87.418068 148.0 87.592278 148.0 88.32399 156.0 88.675995 180.0 88.841003 144.0 89.222237 140.0 89.404686 188.0 89.43103 140.0 89.790894 208.0 90.204391 152.0 90.609375 188.0 91.054207 464.0 92.349258 164.0 92.460228 184.0 92.68428 192.0 93.236938 144.0 93.38533 124.0 93.840485 180.0 94.221573 192.0 95.145363 168.0 98.014694 160.0 98.452782 220.0 98.486191 180.0 98.994469 140.0 99.311562 164.0 99.831902 156.0 99.989067 144.0 100.616959 156.0 100.930641 164.0 101.306908 204.0 101.840469 164.0 103.053978 296.0 103.125946 168.0 103.24321 188.0 104.464226 168.0 104.546677 176.0 105.555382 184.0 105.929916 164.0 106.919571 168.0 107.597733 188.0 107.663803 196.0 108.369171 196.0 108.773575 184.0 108.966705 168.0 109.024887 192.0 110.168785 164.0 110.325516 184.0 110.672821 212.0 111.463593 168.0 111.842148 212.0 112.499825 168.0 112.554718 144.0 113.000694 140.0 113.574776 156.0 115.054291 384.0 115.216026 156.0 115.947815 252.0 116.235176 172.0 116.727081 140.0 116.878403 164.0 117.981918 148.0 118.911179 156.0 119.082695 164.0 119.215218 192.0 119.378258 160.0 119.706848 208.0 120.051155 152.0 121.014778 160.0 121.558372 160.0 122.393669 184.0 123.000999 652.0 124.00531 340.0 124.356758 232.0 124.994682 160.0 125.012169 316.0 126.54808 216.0 127.013725 312.0 127.055603 720.0 128.062927 3204.0 128.086792 184.0 128.214844 156.0 128.406464 156.0 128.830826 156.0 128.848892 144.0 129.011612 192.0 129.031952 272.0 129.07074 15916.0 130.073318 1548.0 130.287491 172.0 130.567078 144.0 130.764999 168.0 131.075134 172.0 131.113449 152.0 131.177521 112.0 131.626724 140.0 132.392792 224.0 132.422562 156.0 132.964523 156.0 133.037079 172.0 134.960434 424.0 135.187531 156.0 136.291306 208.0 136.460968 212.0 136.996246 208.0 137.042831 184.0 137.967041 152.0 138.233688 160.0 138.376465 172.0 139.966034 176.0 141.630981 224.0 141.891663 228.0 142.12883 156.0 142.865356 148.0 143.200058 208.0 143.971603 136.0 144.1194 188.0 144.148071 208.0 145.065018 176.0 145.417343 184.0 145.443741 232.0 145.981903 188.0 146.369324 148.0 146.672882 248.0 146.889893 148.0 148.285034 144.0 151.033066 184.0 151.793137 164.0 152.387131 144.0 152.623077 164.0 153.66246 152.0 153.889526 144.0 155.05925 384.0 155.132095 172.0 155.654968 200.0 155.928223 172.0 156.000305 144.0 156.060257 140.0 156.699631 200.0 157.308121 172.0 157.338089 160.0 157.457932 176.0 157.697784 204.0 158.511124 180.0 158.626419 200.0 158.878098 132.0 158.898483 204.0 158.928497 256.0 158.976913 102064.0 159.059235 144.0 159.076492 276.0 159.141312 100.0 159.389954 188.0 159.65625 144.0 159.980469 5760.0 160.334717 156.0 160.677551 96.0 160.736511 164.0 160.938675 184.0 160.974243 50072.0 161.086746 228.0 161.122025 232.0 161.159805 120.0 161.184174 188.0 161.247833 100.0 161.278229 104.0 161.318268 164.0 161.395355 188.0 161.950516 156.0 161.976868 2668.0 162.024338 780.0 162.115707 104.0 162.970154 380.0 163.21315 128.0 164.02095 276.0 170.000748 176.0 173.008591 160.0 173.134277 208.0 173.933945 172.0 176.93158 176.0 177.548599 168.0 180.034225 176.0 181.679962 144.0 182.975693 144.0 184.235123 224.0 188.096664 188.0 193.991776 180.0 196.068054 164.0 196.991776 1248.0 197.086594 148.0 197.994141 148.0 198.69368 180.0 198.989624 544.0 199.820282 196.0 199.991837 232.0 202.077362 152.0 202.312256 144.0 203.087708 164.0 204.095413 500.0 204.623184 164.0 205.101913 1828.0 205.37265 168.0 206.104019 204.0 206.226349 204.0 212.038193 516.0 212.777039 180.0 212.959991 148.0 214.577927 204.0 215.038818 144.0 225.04541 584.0 225.411087 144.0 226.047562 292.0 226.365326 160.0 227.048416 148.0 227.979218 140.0 230.628387 152.0 232.679184 144.0 235.443985 200.0 236.159149 140.0 238.046997 176.0 238.670761 140.0 239.062042 464.0 240.070938 1796.0 241.074722 456.0 242.070068 424.0 243.070877 300.0 245.999939 152.0 246.837387 196.0 247.004227 220.0 247.999512 492.0 249.005356 96.0 249.808594 156.0 252.597137 184.0 258.729462 148.0 260.015656 344.0 262.891876 212.0 265.976227 180.0 272.527405 200.0 273.19809 144.0 274.419922 164.0 274.501129 148.0 274.818207 236.0 274.96875 224.0 275.04007 99676.0 275.116028 192.0 275.157959 120.0 275.39325 96.0 275.486694 148.0 275.556488 140.0 275.581238 460.0 275.628876 124.0 275.70517 128.0 275.743622 276.0 275.952545 128.0 275.988586 116.0 276.042542 11532.0 276.110504 204.0 276.331543 100.0 276.37735 156.0 276.423798 136.0 276.862122 96.0 276.913513 160.0 277.036621 48236.0 277.148102 96.0 277.218567 112.0 277.386261 256.0 277.54776 148.0 277.607452 220.0 277.755646 172.0 277.820587 108.0 277.933289 268.0 277.963745 128.0 278.039246 4028.0 278.077606 180.0 278.763641 144.0 279.042053 328.0 279.936493 120.0 280.040161 140.0 280.156769 144.0 281.016663 108.0 297.627228 212.0 306.080322 1492.0 307.082855 380.0 307.224792 172.0 308.07782 924.0 309.07428 160.0 390.030487 148.0 421.079712 140.0 663.067932 156.0 757.523987 140.0 979.031311 156.0 1074.900635 184.0 1181.57373 140.0 1238.360352 180.0 1258.204224 176.0 1282.892212 176.0 1353.843994 172.0 1355.067139 140.0 1361.345947 144.0 1398.21521 132.0 1410.169434 172.0 1411.215942 216.0 1429.706299 192.0 1452.986694 148.0 1455.95459 184.0 1468.085083 224.0 1476.738037 164.0 1483.997559 260.0 1519.553467 176.0 1519.770752 184.0 1575.635376 148.0 1578.868286 160.0 1620.636353 156.0 1626.073242 148.0 1633.602173 208.0 1652.666138 204.0 1655.385864 212.0 1666.977905 140.0 1677.688965 224.0 1680.233398 200.0 1685.45874 144.0 1701.224731 156.0 1707.732544 176.0 1728.538574 144.0 1733.22522 144.0 1740.109497 148.0 1741.172363 216.0 1763.032715 164.0 1764.963745 148.0 1768.142456 172.0 1774.625122 176.0 1776.169189 184.0 1800.771973 164.0 1801.287109 212.0 1812.36145 188.0 1819.884766 144.0 1830.206909 168.0 1835.643311 252.0 1839.021729 224.0 1839.815552 184.0 1842.275024 156.0 1848.542114 144.0 1858.644897 264.0 1865.103027 196.0 1868.15564 168.0 1877.388916 156.0 1880.218506 240.0 1882.368042 184.0 1887.258667 228.0 1901.022827 148.0 1904.27832 184.0 1905.338135 140.0 1918.897461 144.0 1930.099731 172.0 1934.246582 168.0 1934.495972 176.0 1941.290649 152.0 1949.700684 176.0 1954.405151 156.0 1957.186646 156.0 1957.723755 152.0 1962.102905 140.0 1963.857666 140.0 1966.751709 156.0 1973.598267 152.0 1973.845825 196.0 1975.119385 148.0 END IONS