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140.0 681.61322 124.0 757.013367 140.0 803.434509 148.0 1940.314209 144.0 END IONS BEGIN IONS PEPMASS=393.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=NAFTOPIDIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078902 SCANS=1241 45.18808 188.0 45.236259 144.0 45.261696 204.0 45.279106 252.0 45.297855 200.0 45.434593 196.0 45.608845 168.0 45.785419 168.0 45.802929 148.0 45.862217 156.0 45.929634 168.0 46.286427 248.0 46.57394 160.0 46.655575 160.0 46.696548 152.0 46.811378 212.0 46.850082 172.0 46.927765 208.0 47.117916 124.0 47.135239 248.0 47.192646 144.0 47.362343 152.0 47.445934 156.0 47.485699 172.0 47.576263 196.0 47.787914 216.0 47.971081 160.0 48.489323 116.0 48.678089 184.0 48.73782 156.0 48.769783 148.0 48.99382 180.0 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176.0 1894.247803 152.0 1894.724243 156.0 1901.02771 140.0 1904.248535 148.0 1907.619873 156.0 1908.915405 164.0 1909.098022 196.0 1909.24585 192.0 1910.872437 180.0 1911.464111 148.0 1912.134155 164.0 1914.014526 168.0 1915.939331 164.0 1920.76001 200.0 1921.056641 152.0 1922.412598 168.0 1924.16333 140.0 1924.268188 204.0 1924.800781 308.0 1925.49939 156.0 1926.483887 156.0 1928.015503 180.0 1932.877441 276.0 1935.932495 148.0 1936.782104 156.0 1936.878418 164.0 1937.138062 180.0 1938.315186 212.0 1939.086426 188.0 1939.401855 148.0 1939.77002 188.0 1941.760376 148.0 1943.444702 236.0 1946.218262 176.0 1948.949951 208.0 1949.661743 144.0 1950.988892 156.0 1952.31665 152.0 1955.721436 144.0 1957.077148 212.0 1959.192017 124.0 1959.28772 160.0 1959.472778 160.0 1960.045532 176.0 1963.748047 176.0 1970.686523 160.0 1974.06311 148.0 1976.186035 140.0 1979.522949 148.0 1979.762085 172.0 1985.540161 144.0 1986.806274 136.0 1989.160278 160.0 1989.50647 144.0 1989.888184 228.0 1990.252197 140.0 1990.847168 164.0 1995.245483 144.0 1995.645508 164.0 1996.730347 140.0 1996.845947 148.0 1997.415283 212.0 1999.078979 188.0 2001.794067 160.0 END IONS BEGIN IONS PEPMASS=197.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=NAFTOPIDIL [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078903 SCANS=1247 44.96225 176.0 47.262871 176.0 47.896671 180.0 49.317558 184.0 49.38607 164.0 49.412651 200.0 49.862774 152.0 50.439976 172.0 50.777653 152.0 50.861362 180.0 52.082218 156.0 52.158375 140.0 52.532772 144.0 52.931675 160.0 53.49646 144.0 55.112713 172.0 55.438255 264.0 56.552273 196.0 56.672077 216.0 57.092384 184.0 58.351978 164.0 58.651875 248.0 58.995335 212.0 60.241642 148.0 61.802593 192.0 61.821369 180.0 61.840149 200.0 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111.341537 252.0 112.484825 140.0 113.489731 160.0 114.092636 160.0 114.66954 168.0 115.054115 1808.0 115.096199 164.0 115.602806 224.0 116.061844 280.0 116.076447 380.0 117.070137 1820.0 117.577141 192.0 118.065033 408.0 119.070435 172.0 120.045143 656.0 120.081451 228.0 121.053215 468.0 121.202911 196.0 121.485733 172.0 124.085892 200.0 125.083641 2960.0 125.582565 852.0 125.968613 148.0 126.050392 260.0 126.096382 176.0 126.189857 172.0 126.579185 208.0 126.603813 260.0 127.055634 1544.0 128.05806 540.0 129.067551 304.0 130.066269 364.0 131.056686 384.0 131.083572 176.0 132.05043 308.0 132.077591 168.0 133.053024 684.0 134.059799 2008.0 135.06662 664.0 135.93808 160.0 135.977539 148.0 136.075806 504.0 137.076935 172.0 140.034058 176.0 141.071701 164.0 141.557297 216.0 141.915085 140.0 143.050232 584.0 143.183548 204.0 143.980576 168.0 144.02356 152.0 144.057053 3420.0 144.932648 168.0 145.065414 28052.0 145.109146 140.0 145.264954 124.0 145.401749 96.0 145.479462 148.0 145.602844 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192.119705 308.0 192.562592 144.0 193.133316 4600.0 193.451218 148.0 194.141708 400.0 196.13736 156.0 196.600342 212.0 196.628448 112.0 197.11319 2972.0 197.614151 1140.0 198.000519 156.0 198.11731 440.0 203.11879 180.0 204.10495 224.0 204.201645 152.0 204.685425 180.0 204.995926 188.0 205.050064 168.0 205.070023 268.0 205.134445 10700.0 206.137207 2452.0 206.79512 152.0 207.631699 144.0 211.055618 204.0 211.206009 184.0 216.131348 180.0 217.728958 180.0 219.146042 396.0 220.120163 164.0 220.151047 184.0 221.12825 340.0 225.195557 156.0 231.147049 636.0 231.859741 156.0 233.167435 872.0 234.172958 440.0 235.143738 516.0 236.139786 184.0 236.93927 144.0 248.14679 140.0 248.410217 140.0 249.016006 152.0 249.160721 26728.0 250.162643 3544.0 250.377808 168.0 250.533875 116.0 251.16188 700.0 252.439819 116.0 267.165039 148.0 298.104095 140.0 340.325806 164.0 1190.880371 204.0 1250.018677 176.0 1292.130859 212.0 1306.048218 132.0 1365.238037 252.0 1432.579834 228.0 1524.100342 200.0 1538.212158 216.0 1544.306885 176.0 1549.246094 204.0 1589.686523 160.0 1590.313477 216.0 1591.671021 248.0 1601.779297 196.0 1612.079346 188.0 1614.349609 172.0 1624.328979 164.0 1632.850952 140.0 1659.385376 188.0 1682.058105 236.0 1707.679932 220.0 1718.85083 172.0 1723.41687 172.0 1735.360352 160.0 1736.811523 212.0 1750.349609 164.0 1760.172363 180.0 1770.056152 212.0 1779.598022 168.0 1793.250977 228.0 1793.984375 164.0 1795.358643 228.0 1804.393555 156.0 1806.837646 140.0 1820.577515 168.0 1826.059082 204.0 1831.634155 152.0 1834.09668 152.0 1841.024414 156.0 1847.631592 156.0 1849.531372 184.0 1851.22644 200.0 1862.890991 204.0 1872.197388 196.0 1885.863281 164.0 1890.048828 156.0 1894.87146 160.0 1920.489624 140.0 1922.723145 204.0 1926.853271 160.0 1950.865845 144.0 1959.076294 160.0 1963.69519 180.0 1965.221191 176.0 1969.096436 196.0 1971.375732 140.0 1973.267334 140.0 1981.976562 236.0 1995.423218 164.0 2002.381836 208.0 END IONS BEGIN IONS PEPMASS=358.122 CHARGE=1 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1846.640991 204.0 1847.213989 196.0 1847.530518 160.0 1851.06543 156.0 1851.339355 160.0 1852.769775 160.0 1852.855469 140.0 1853.129639 144.0 1858.797241 156.0 1858.891724 164.0 1861.747803 112.0 1861.973633 180.0 1862.27417 244.0 1862.90979 216.0 1866.029419 172.0 1866.665771 144.0 1870.339355 172.0 1871.966431 176.0 1872.112915 276.0 1873.189453 216.0 1874.007935 160.0 1875.834961 196.0 1876.561768 216.0 1877.033325 180.0 1880.130859 168.0 1892.44812 208.0 1896.042969 216.0 1896.519653 140.0 1896.597656 252.0 1897.715942 168.0 1898.739136 156.0 1902.305298 196.0 1902.669922 228.0 1907.612915 204.0 1909.012695 156.0 1909.325806 176.0 1909.751953 148.0 1910.195557 168.0 1910.456543 220.0 1910.734863 140.0 1914.82605 140.0 1915.200562 148.0 1916.184937 148.0 1918.947754 164.0 1921.372314 188.0 1923.959839 184.0 1926.357056 144.0 1928.934814 160.0 1930.884644 168.0 1931.094604 224.0 1933.054199 152.0 1933.115479 192.0 1933.395508 144.0 1937.493286 160.0 1939.806763 152.0 1943.788574 144.0 1944.139526 184.0 1945.622925 172.0 1945.772217 152.0 1947.458252 152.0 1948.33667 156.0 1950.401611 192.0 1953.004272 164.0 1954.869385 152.0 1956.14563 164.0 1956.251221 148.0 1957.932983 152.0 1958.442993 188.0 1960.144165 156.0 1960.356445 156.0 1962.2771 156.0 1962.894287 192.0 1963.176514 196.0 1963.308838 184.0 1965.670532 244.0 1965.981812 140.0 1968.321045 208.0 1969.601685 184.0 1969.707642 180.0 1970.838501 176.0 1973.635376 176.0 1977.019531 152.0 1981.983887 264.0 1984.921143 140.0 1985.497559 244.0 1985.896729 180.0 1988.120483 200.0 1991.275146 164.0 1991.905884 148.0 1992.234497 144.0 1992.891968 152.0 1993.354004 144.0 1993.958252 188.0 1994.358276 148.0 1996.220337 168.0 1996.34082 180.0 1997.159058 172.0 1997.230225 152.0 1997.577148 164.0 1999.223145 140.0 1999.774902 148.0 2003.17627 252.0 END IONS BEGIN IONS PEPMASS=431.068 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BICALUTAMIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078905 SCANS=1646 53.550373 152.0 53.887344 160.0 58.977032 144.0 59.765289 148.0 67.007088 152.0 70.942406 176.0 71.700462 156.0 71.911285 188.0 75.5858 164.0 77.774773 168.0 78.179001 156.0 81.567368 168.0 85.890739 168.0 87.657372 192.0 90.416115 184.0 93.334862 148.0 95.027168 420.0 96.033691 200.0 96.845657 144.0 98.018509 224.0 99.361031 192.0 103.269363 164.0 104.203873 252.0 106.479477 160.0 109.243065 212.0 111.021049 144.0 111.230331 140.0 111.476059 224.0 113.612816 148.0 114.226738 164.0 114.789001 152.0 115.003838 160.0 115.89624 148.0 117.394478 140.0 120.995827 1264.0 121.993095 160.0 122.52346 204.0 122.988747 152.0 123.029404 200.0 123.085884 168.0 124.667526 184.0 128.483002 156.0 135.069412 212.0 138.39267 296.0 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319.121704 144.0 334.684235 240.0 357.940918 152.0 399.628021 196.0 413.053864 172.0 426.771118 144.0 431.013519 172.0 431.067108 2816.0 431.715179 184.0 431.888885 256.0 432.069489 920.0 433.065186 500.0 433.30542 124.0 434.459351 120.0 449.077026 152.0 1640.146606 172.0 1910.525757 140.0 END IONS BEGIN IONS PEPMASS=465.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Isoquercitrin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078906 SCANS=1067 54.188725 140.0 55.018204 192.0 56.829529 220.0 62.905891 176.0 66.839355 172.0 67.236977 216.0 68.690712 184.0 69.544525 176.0 70.170006 220.0 75.089973 144.0 82.176033 152.0 97.028496 476.0 101.645569 152.0 109.028221 356.0 111.012093 156.0 119.013008 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220.0 249.072632 172.0 252.770737 176.0 257.042206 384.0 257.434082 184.0 258.048218 408.0 259.05246 204.0 266.661133 164.0 266.709869 140.0 271.148712 176.0 273.023315 160.0 274.049774 280.0 275.042328 168.0 276.11676 248.0 282.185394 176.0 284.695129 144.0 285.038422 596.0 285.790955 144.0 300.293732 148.0 300.407135 100.0 300.756073 172.0 301.037689 240.0 301.201508 156.0 301.757874 172.0 301.892731 168.0 301.965363 200.0 302.031067 156.0 302.432434 460.0 302.473969 184.0 302.816742 156.0 302.892944 188.0 302.957642 160.0 303.051147 80392.0 303.154724 112.0 303.189636 132.0 303.391846 164.0 303.511902 108.0 303.604065 156.0 303.911438 136.0 303.951965 192.0 304.05304 14028.0 304.125458 204.0 304.347717 152.0 304.401062 104.0 305.053314 2108.0 305.315308 112.0 305.666351 104.0 306.021942 156.0 306.057922 168.0 306.161224 156.0 306.205292 116.0 306.29306 140.0 306.512146 124.0 307.297974 132.0 308.020203 180.0 316.804108 144.0 332.630035 152.0 345.059692 152.0 369.060242 108.0 428.730316 152.0 448.10733 144.0 463.205933 148.0 465.097717 488.0 466.103302 192.0 538.310669 144.0 816.564636 164.0 1431.02124 208.0 1750.258667 192.0 1793.512817 188.0 1940.919189 232.0 END IONS BEGIN IONS PEPMASS=544.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DOXORUBICIN HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078907 SCANS=1102 48.725327 172.0 49.587704 152.0 49.638172 164.0 52.617935 180.0 53.059196 160.0 54.54533 152.0 56.489445 232.0 58.906719 148.0 60.814587 172.0 61.738476 160.0 61.868343 200.0 64.304306 172.0 66.277534 156.0 69.411804 188.0 69.654114 144.0 69.925133 184.0 70.159996 144.0 71.379745 232.0 71.928131 224.0 80.169502 192.0 82.170616 144.0 84.165359 168.0 84.569374 180.0 84.789154 188.0 86.063965 160.0 86.590996 168.0 86.909843 204.0 90.88224 204.0 91.136673 156.0 93.839287 172.0 95.050163 264.0 96.405426 176.0 98.170258 164.0 99.666748 216.0 101.100502 140.0 104.073769 212.0 109.467804 164.0 112.076759 1280.0 112.736191 156.0 113.060158 2272.0 114.060104 320.0 120.894188 148.0 121.06472 452.0 121.714027 168.0 127.00248 148.0 129.67688 140.0 130.017075 168.0 130.063797 176.0 130.086731 13468.0 131.04715 412.0 131.065384 180.0 131.088013 1268.0 131.911148 116.0 133.027679 144.0 133.537781 164.0 135.044617 588.0 142.575027 200.0 145.026794 248.0 145.556335 144.0 145.671616 164.0 145.998489 148.0 148.060242 164.0 148.097122 3380.0 148.585464 168.0 149.102051 332.0 149.377411 148.0 150.098831 172.0 151.028778 264.0 151.075256 140.0 153.211044 168.0 158.032608 160.0 159.690765 168.0 163.686813 240.0 165.707199 180.0 166.038452 176.0 167.026703 304.0 173.025101 164.0 173.061783 132.0 180.967133 156.0 181.248367 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401.177063 140.0 401.643616 156.0 412.113617 148.0 413.084839 336.0 414.104919 132.0 415.108704 168.0 423.11142 296.0 435.216461 180.0 445.986389 180.0 489.490143 176.0 490.132507 96.0 498.49231 140.0 500.15213 140.0 501.142059 140.0 507.538147 220.0 508.162354 280.0 508.201965 152.0 509.161041 104.0 516.5047 168.0 526.166443 764.0 527.171021 436.0 541.737854 196.0 544.093689 148.0 544.183228 1336.0 544.350586 132.0 545.180176 684.0 545.952271 144.0 1567.238037 140.0 1829.420654 204.0 1872.697388 184.0 1877.144287 152.0 1943.041626 180.0 1960.407349 196.0 1973.046875 164.0 2001.002197 172.0 END IONS BEGIN IONS PEPMASS=326.085 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Midazolam Hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4-n12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078908 SCANS=1131 44.982319 164.0 45.007683 180.0 46.584854 160.0 46.632412 168.0 46.935993 212.0 47.447353 160.0 47.809978 192.0 47.892586 152.0 48.106319 156.0 48.42712 220.0 48.949299 156.0 49.247746 184.0 49.291718 236.0 49.328793 172.0 49.726589 152.0 50.20916 140.0 50.514248 176.0 50.546787 176.0 50.78054 140.0 50.838707 204.0 51.118492 172.0 51.251083 204.0 51.795395 148.0 51.818317 288.0 51.838375 168.0 51.868156 176.0 52.089455 176.0 52.236076 144.0 52.719082 152.0 52.953453 148.0 53.073734 192.0 53.34668 260.0 53.374302 152.0 53.669888 152.0 54.363529 148.0 54.624779 168.0 54.833195 204.0 54.870712 192.0 54.906185 140.0 55.158581 200.0 55.276901 156.0 55.420528 180.0 55.442757 144.0 55.540611 140.0 55.614799 172.0 55.806438 148.0 55.862953 184.0 55.923748 140.0 56.010319 144.0 56.225021 176.0 56.256969 148.0 56.362404 140.0 56.732082 152.0 56.783066 148.0 57.027794 192.0 57.304684 168.0 57.754265 128.0 57.774212 152.0 58.456989 160.0 58.677849 148.0 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1998.413208 176.0 END IONS BEGIN IONS PEPMASS=403.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Nobiletin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078911 SCANS=1472 45.234962 168.0 51.383682 148.0 54.792603 152.0 55.342026 160.0 56.681122 148.0 60.837914 148.0 62.852276 144.0 63.913918 148.0 68.31353 232.0 69.140175 152.0 69.237854 160.0 76.105827 164.0 78.529617 176.0 89.922874 156.0 90.613075 164.0 94.198303 188.0 95.693535 168.0 96.089172 168.0 101.760048 144.0 102.956139 176.0 103.680389 148.0 105.003899 212.0 106.106056 192.0 110.945076 160.0 113.665894 184.0 122.446404 184.0 125.633888 140.0 126.586029 196.0 126.814537 176.0 126.866096 184.0 128.280075 156.0 129.369202 156.0 130.366898 176.0 133.526382 156.0 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128.0 404.568146 232.0 404.628754 124.0 404.788116 116.0 404.949371 108.0 405.080933 184.0 405.145447 5448.0 405.222046 164.0 405.313934 136.0 405.786865 156.0 405.875092 196.0 406.083954 96.0 406.145477 696.0 406.270905 108.0 406.472137 136.0 406.550385 116.0 406.584137 124.0 406.625671 156.0 406.667053 172.0 406.710175 228.0 406.744202 208.0 406.809631 196.0 407.857544 108.0 408.400482 104.0 408.524689 116.0 408.879883 152.0 420.593445 148.0 424.340454 96.0 475.933228 164.0 492.434418 152.0 615.322876 148.0 631.822998 164.0 868.80603 136.0 1006.477905 140.0 1088.252319 156.0 1276.476074 148.0 1448.330811 160.0 1513.03418 212.0 1675.389282 164.0 1888.113037 156.0 END IONS BEGIN IONS PEPMASS=425.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Nobiletin [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078912 SCANS=1484 67.246788 184.0 88.994781 140.0 116.260773 216.0 123.642944 168.0 128.921036 192.0 149.618378 228.0 158.363098 144.0 167.781281 160.0 178.087769 152.0 205.991776 192.0 233.004562 204.0 234.010513 164.0 242.04921 164.0 253.429413 180.0 259.539703 180.0 267.923737 216.0 268.057312 160.0 272.119293 184.0 273.125336 196.0 308.079681 176.0 310.368591 148.0 312.057434 172.0 323.048462 292.0 335.050232 300.0 336.061951 156.0 337.030334 200.0 339.045807 160.0 352.05835 148.0 359.33551 192.0 365.150116 176.0 365.408752 204.0 370.494019 168.0 371.344971 216.0 377.067078 164.0 377.104828 256.0 377.661591 172.0 380.046936 380.0 381.058807 264.0 382.072083 152.0 385.905884 152.0 394.110474 184.0 394.938965 160.0 395.073883 7492.0 395.19809 176.0 395.671051 168.0 395.896729 140.0 396.035217 144.0 396.077332 1904.0 396.211853 100.0 397.078339 692.0 398.530609 144.0 398.619354 104.0 400.993866 192.0 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156.0 1822.244141 164.0 1823.306274 228.0 1823.39978 224.0 1823.64624 184.0 1825.584595 228.0 1830.733032 152.0 1831.065186 140.0 1834.311523 156.0 1840.979492 132.0 1844.999268 184.0 1849.807007 216.0 1851.476562 192.0 1853.146973 160.0 1854.706543 160.0 1856.225342 164.0 1859.211182 152.0 1865.410645 192.0 1867.388184 140.0 1872.10437 152.0 1873.396362 228.0 1876.550659 156.0 1879.414185 212.0 1880.259766 192.0 1883.057007 156.0 1887.689209 148.0 1889.046997 168.0 1890.656372 172.0 1895.67041 260.0 1895.852417 176.0 1897.005127 160.0 1898.591919 196.0 1899.497681 164.0 1903.104126 172.0 1903.616455 144.0 1906.126831 164.0 1906.700439 148.0 1908.630249 168.0 1910.256592 152.0 1915.18335 156.0 1916.193848 144.0 1919.942017 184.0 1922.410767 156.0 1925.160645 152.0 1927.466675 184.0 1933.929443 200.0 1936.118286 148.0 1937.318237 140.0 1940.148804 140.0 1941.902588 140.0 1947.661499 148.0 1951.843628 204.0 1955.718994 148.0 1957.07019 156.0 1962.788696 172.0 1965.328979 140.0 1965.884888 156.0 1966.882202 164.0 1969.628296 200.0 1970.794434 208.0 1972.774048 172.0 1975.550903 172.0 1975.630493 260.0 1976.347168 180.0 1978.435791 156.0 1979.250366 148.0 1981.535522 200.0 1981.641846 148.0 1983.086182 148.0 1984.868164 152.0 1985.178467 152.0 1987.804199 172.0 1988.021729 244.0 1989.952271 176.0 1992.656372 160.0 1993.143311 204.0 1993.863525 176.0 1994.86731 160.0 1996.092041 164.0 1997.148926 128.0 1998.056763 164.0 END IONS BEGIN IONS PEPMASS=506.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BENIDIPINE HCl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CO/C(=C\1/[C@H](C(=C(C)N=C1C)C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)c4cccc(c4)[N+](=O)[O-])/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078914 SCANS=1263 44.94072 168.0 44.976974 156.0 45.081146 208.0 45.161366 160.0 45.800278 236.0 46.001194 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216.0 1995.851807 144.0 1996.367554 116.0 1999.47229 176.0 2000.495972 172.0 2001.591064 140.0 END IONS BEGIN IONS PEPMASS=304.109 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_A2_B11_BB8_01_15713.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)c1ncn-2c1CN(C)C(=O)c3cc(F)ccc32 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078915 SCANS=1142 45.034397 148.0 45.057838 204.0 45.269779 184.0 45.382336 164.0 45.568901 144.0 45.825882 172.0 46.333881 224.0 46.685436 208.0 47.188595 168.0 47.340481 196.0 47.768703 152.0 47.960106 224.0 48.088379 156.0 48.12289 188.0 48.26244 208.0 48.555733 116.0 48.619835 152.0 48.701607 156.0 49.032303 152.0 49.248344 184.0 49.264515 144.0 49.524693 208.0 49.933846 164.0 50.062599 224.0 50.227501 184.0 50.686977 160.0 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1596.44104 160.0 1609.868774 184.0 1641.252319 164.0 1653.749634 160.0 1661.512573 160.0 1665.417114 176.0 1686.633667 124.0 1699.787476 160.0 1699.959717 168.0 1714.754517 172.0 1724.410889 184.0 1786.449951 156.0 1807.982422 140.0 1813.67395 164.0 1831.764404 180.0 1833.673096 192.0 1852.008423 196.0 1857.906006 176.0 1860.059814 188.0 1883.057861 152.0 1908.578857 228.0 1924.000122 216.0 1941.535034 164.0 1941.596436 196.0 1951.431152 152.0 1953.005371 168.0 1955.196045 160.0 1957.687378 208.0 1965.391602 164.0 1977.436401 156.0 1986.713745 156.0 1989.313965 176.0 1990.743408 160.0 1999.962769 148.0 END IONS BEGIN IONS PEPMASS=323.185 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1 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306.030426 140.0 306.178467 7364.0 306.286743 152.0 306.393646 108.0 306.509705 224.0 306.610748 160.0 306.74408 120.0 307.178436 1188.0 307.529053 120.0 307.611481 96.0 307.822205 128.0 308.184998 204.0 308.280487 112.0 308.419495 132.0 314.156464 200.0 323.182373 312.0 323.921692 140.0 324.134613 536.0 324.228516 172.0 880.200256 148.0 1345.835327 156.0 1348.077759 208.0 1413.780029 212.0 1425.906738 240.0 1442.602295 140.0 1500.988525 144.0 1568.499756 152.0 1642.840088 164.0 1668.097534 164.0 1692.548462 152.0 1707.237061 176.0 1737.177856 144.0 1754.033325 180.0 1778.761719 164.0 1815.402344 160.0 1829.481079 224.0 1840.257324 176.0 1841.435791 148.0 1851.330688 184.0 1854.689087 160.0 1859.380615 160.0 1862.531616 140.0 1889.487915 168.0 1895.410156 192.0 1900.534546 160.0 1905.579102 172.0 1923.300659 220.0 1931.741577 144.0 1936.35437 160.0 1942.27063 168.0 1959.130615 140.0 1974.232666 200.0 1985.896484 144.0 2000.922974 188.0 END IONS BEGIN IONS PEPMASS=299.103 CHARGE=1 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298.941864 220.0 298.995422 288.0 299.049316 296.0 299.104675 129136.0 299.204163 336.0 299.292084 204.0 299.453064 188.0 299.529297 132.0 299.617065 160.0 299.670258 1092.0 299.778381 208.0 299.830444 124.0 299.890167 132.0 300.057861 292.0 300.107025 23404.0 300.298553 132.0 300.361176 152.0 300.382568 260.0 300.490723 148.0 300.552795 96.0 301.110138 3412.0 301.215912 168.0 301.282227 152.0 301.586395 148.0 301.636658 100.0 301.763092 128.0 301.823334 180.0 302.03064 160.0 302.077148 104.0 302.112061 556.0 302.214691 204.0 302.250549 128.0 302.307251 212.0 302.415649 136.0 302.51059 132.0 303.271484 124.0 304.195038 160.0 311.4823 172.0 317.102509 132.0 331.208557 160.0 431.276672 148.0 442.938324 100.0 1044.506348 152.0 1138.467407 184.0 1916.723511 152.0 END IONS BEGIN IONS PEPMASS=425.207 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BENAZEPRIL HYDROCHLORIDE [M+H] 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156.0 1680.826904 196.0 1681.651123 160.0 1687.45105 192.0 1687.508301 172.0 1690.379272 156.0 1696.087524 156.0 1696.997559 140.0 1697.104126 172.0 1701.895752 164.0 1703.719116 204.0 1706.595581 188.0 1710.396362 172.0 1712.537109 220.0 1713.039551 160.0 1714.440186 160.0 1715.371582 160.0 1716.525879 196.0 1728.0979 172.0 1729.04126 200.0 1730.74646 156.0 1731.533203 144.0 1732.096436 216.0 1733.104858 128.0 1736.580566 164.0 1738.812378 168.0 1743.014282 164.0 1746.065186 192.0 1747.554199 164.0 1752.05835 156.0 1759.088257 188.0 1762.871704 248.0 1765.137085 156.0 1765.471558 180.0 1767.847412 160.0 1775.386963 228.0 1775.747559 176.0 1777.218018 168.0 1780.623779 156.0 1781.446899 160.0 1781.665283 184.0 1784.186523 164.0 1785.658081 192.0 1786.844116 140.0 1788.409302 140.0 1788.855591 148.0 1790.640381 156.0 1792.662354 168.0 1794.112061 176.0 1794.331177 144.0 1795.655151 176.0 1796.262451 164.0 1800.406494 140.0 1805.144409 140.0 1805.409424 296.0 1805.612427 196.0 1810.9021 156.0 1815.945068 168.0 1817.616211 152.0 1817.913208 204.0 1821.84436 160.0 1824.019775 188.0 1824.980469 192.0 1827.880981 156.0 1831.643921 224.0 1833.759277 148.0 1835.666626 144.0 1836.183594 144.0 1836.758301 200.0 1838.447632 148.0 1841.486938 196.0 1846.298584 152.0 1846.486694 164.0 1846.546509 144.0 1847.838257 172.0 1850.191772 196.0 1850.285889 152.0 1851.339111 180.0 1852.375488 224.0 1853.909058 176.0 1854.611816 172.0 1862.059204 144.0 1862.213745 152.0 1863.622559 208.0 1864.937378 156.0 1866.906128 180.0 1870.531372 272.0 1873.749146 212.0 1875.64502 144.0 1876.369141 272.0 1878.87085 272.0 1884.309082 244.0 1891.859009 148.0 1893.027954 164.0 1893.997925 152.0 1894.266357 172.0 1896.823608 148.0 1900.751465 168.0 1906.63916 168.0 1906.838989 196.0 1907.934204 216.0 1908.029907 160.0 1910.19519 176.0 1912.396606 176.0 1915.640015 108.0 1920.60437 180.0 1921.485352 164.0 1923.527466 160.0 1923.923218 108.0 1927.239136 160.0 1930.866821 148.0 1934.664307 148.0 1936.313721 128.0 1943.577637 196.0 1947.475464 168.0 1948.889771 220.0 1950.146484 256.0 1951.122192 180.0 1951.324341 160.0 1951.869507 176.0 1952.212402 148.0 1952.370728 164.0 1954.939453 164.0 1956.365356 196.0 1958.355469 180.0 1960.928101 168.0 1961.580322 176.0 1962.849854 164.0 1962.942871 156.0 1964.86084 180.0 1966.864014 196.0 1968.426758 188.0 1977.904175 176.0 1978.054688 192.0 1978.709717 180.0 1979.170166 176.0 1980.179688 188.0 1981.154053 196.0 1988.105469 156.0 1989.738647 224.0 1989.827515 164.0 1992.331909 172.0 1994.517944 148.0 END IONS BEGIN IONS PEPMASS=229.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078920 SCANS=997 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87.104721 184.0 87.221786 144.0 88.230286 148.0 88.831421 204.0 89.051033 192.0 89.359322 144.0 89.698296 188.0 89.926529 296.0 90.187172 156.0 90.438736 204.0 90.597801 240.0 91.650345 200.0 92.184631 152.0 92.394958 176.0 92.82016 148.0 92.962112 144.0 95.705086 168.0 97.408508 176.0 97.632576 200.0 98.040085 156.0 100.074432 160.0 100.572807 172.0 101.866348 160.0 103.056206 296.0 104.058495 236.0 104.183449 144.0 104.370438 148.0 104.474159 220.0 104.579971 148.0 105.03231 320.0 105.07045 1532.0 105.53878 212.0 105.765862 144.0 106.072754 160.0 107.069618 180.0 107.170555 212.0 108.290207 156.0 108.669556 164.0 108.777473 168.0 108.821068 172.0 109.351151 192.0 109.742783 180.0 110.928154 176.0 111.17775 172.0 111.387703 188.0 112.197891 148.0 113.969383 196.0 114.805946 184.0 115.054398 17168.0 116.058266 1300.0 116.140511 144.0 116.314316 216.0 117.065086 140.0 118.418747 204.0 119.047638 564.0 119.656494 156.0 120.053062 212.0 120.819717 156.0 121.003555 148.0 124.394211 284.0 124.638504 140.0 126.482872 180.0 126.971306 184.0 127.714722 148.0 127.869965 196.0 128.953705 128.0 129.092712 172.0 129.205795 168.0 131.418716 140.0 131.674377 144.0 133.064789 2616.0 133.89212 156.0 134.072662 316.0 135.58786 204.0 136.546692 156.0 136.66095 168.0 138.413605 212.0 138.507294 180.0 138.854172 204.0 139.058289 164.0 140.149429 204.0 140.279053 160.0 141.959259 312.0 142.988754 144.0 143.031601 156.0 144.055344 172.0 144.088013 144.0 144.810425 148.0 145.52742 212.0 145.926086 180.0 145.964737 200.0 146.03688 176.0 146.467728 200.0 146.674942 152.0 146.966751 156.0 149.017517 148.0 149.900772 160.0 150.434906 196.0 154.858551 148.0 155.975098 160.0 156.171524 184.0 157.327728 144.0 158.59848 168.0 158.937027 156.0 160.057083 244.0 160.158829 148.0 160.383072 140.0 160.76123 136.0 160.769974 160.0 160.847183 192.0 160.919205 192.0 160.982346 120.0 161.026825 248.0 161.060425 133448.0 161.132492 268.0 161.154419 136.0 161.313095 112.0 161.444748 200.0 161.475891 688.0 161.531311 128.0 161.745178 156.0 161.859665 108.0 162.063339 12940.0 162.679901 156.0 162.89447 120.0 163.064713 1120.0 163.213135 140.0 163.25116 112.0 163.312607 144.0 163.35231 276.0 163.383728 184.0 163.937546 160.0 164.090805 128.0 164.388306 120.0 167.531143 156.0 169.427338 180.0 171.973068 192.0 171.996552 144.0 173.04747 152.0 174.06218 196.0 181.138412 196.0 181.953766 180.0 183.088364 140.0 184.037537 172.0 184.121262 236.0 186.954025 352.0 187.965225 148.0 188.249115 192.0 192.873032 152.0 192.91449 168.0 199.080566 140.0 204.577164 148.0 204.968124 176.0 206.950363 172.0 208.929932 164.0 209.17453 184.0 209.920746 156.0 210.590286 176.0 211.223282 176.0 227.540161 168.0 227.621216 148.0 227.840469 140.0 228.119949 176.0 228.686905 156.0 228.956406 236.0 228.980179 192.0 229.040115 156.0 229.097916 51192.0 229.177994 100.0 229.399323 228.0 229.422195 120.0 229.482925 208.0 230.100342 4040.0 230.204147 196.0 230.602997 268.0 231.058304 196.0 231.103745 260.0 231.764252 124.0 231.799057 160.0 231.867859 148.0 231.918579 136.0 232.108231 208.0 283.155609 144.0 380.835602 160.0 383.711304 140.0 1161.726074 164.0 1163.089966 152.0 1368.004028 172.0 1401.263794 224.0 1421.174316 140.0 1441.943115 188.0 1448.230469 148.0 1453.25647 196.0 1455.700562 204.0 1456.118286 172.0 1495.717163 152.0 1557.10498 172.0 1595.094604 192.0 1601.762817 152.0 1619.014526 176.0 1713.65564 184.0 1713.886353 172.0 1731.614136 192.0 1741.292847 200.0 1745.4646 144.0 1769.737305 144.0 1779.966797 152.0 1790.680664 192.0 1810.002441 188.0 1831.47168 144.0 1832.084961 168.0 1840.716309 176.0 1841.390991 204.0 1843.979736 188.0 1844.201904 148.0 1845.184937 180.0 1857.816895 160.0 1858.34021 172.0 1880.662964 160.0 1884.073853 148.0 1885.223022 192.0 1893.424194 180.0 1894.186401 200.0 1894.914185 168.0 1921.86731 200.0 1930.261353 224.0 1944.742798 172.0 1950.777222 196.0 1952.175171 168.0 1967.541748 172.0 1987.011963 204.0 1998.944824 168.0 1999.549927 152.0 END IONS BEGIN IONS PEPMASS=282.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078921 SCANS=1250 45.092739 168.0 45.413177 156.0 45.519199 144.0 45.63628 180.0 45.963413 196.0 46.028847 160.0 46.230972 212.0 46.684074 180.0 46.850132 140.0 46.97282 140.0 47.304878 168.0 47.775581 156.0 47.910496 148.0 48.012497 204.0 48.531055 140.0 49.228195 172.0 49.29385 168.0 49.363747 172.0 49.397312 160.0 49.426693 160.0 49.661896 144.0 51.927261 148.0 51.965992 164.0 52.794258 168.0 53.074184 296.0 53.237709 188.0 53.371395 180.0 53.551849 176.0 53.627613 160.0 54.384167 176.0 54.506973 156.0 55.191109 140.0 55.761845 152.0 56.016281 140.0 56.292202 152.0 56.305641 200.0 56.493977 148.0 56.714096 152.0 56.726089 176.0 56.755669 148.0 56.882095 280.0 56.903111 244.0 57.781456 188.0 58.676327 148.0 58.711395 168.0 59.229523 160.0 59.854588 172.0 60.002502 220.0 60.121273 148.0 60.655685 160.0 60.983932 156.0 61.050785 152.0 61.066338 232.0 61.228199 176.0 61.283279 200.0 61.448544 168.0 61.901272 164.0 62.371937 180.0 62.73872 152.0 63.554821 168.0 63.662762 156.0 64.907463 176.0 64.931519 140.0 65.333084 144.0 65.817322 212.0 65.942604 276.0 66.577682 140.0 66.792229 160.0 66.845482 120.0 67.296532 176.0 67.392159 160.0 67.784866 196.0 67.804527 196.0 67.868462 148.0 68.055511 180.0 68.514374 156.0 68.958466 188.0 69.067383 160.0 69.226265 140.0 69.459908 148.0 70.101715 168.0 70.206741 172.0 70.463791 192.0 70.554039 160.0 70.823456 152.0 70.84523 168.0 70.979118 172.0 71.155487 184.0 71.35878 180.0 71.612885 184.0 71.75106 160.0 71.853745 104.0 71.901184 160.0 72.720337 144.0 73.232109 168.0 73.310478 228.0 73.568489 148.0 74.110176 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1998.609497 216.0 END IONS BEGIN IONS PEPMASS=222.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=366-70-1 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNNCc1ccc(cc1)C(=O)NC(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078922 SCANS=987 60.045601 196.0 66.558113 192.0 77.441559 228.0 80.560204 216.0 82.349281 180.0 89.039772 160.0 91.055817 320.0 92.94101 164.0 93.067696 152.0 94.633324 160.0 105.058258 576.0 106.066147 648.0 107.067566 160.0 109.236725 160.0 117.056053 184.0 118.041992 1376.0 118.841476 176.0 119.040909 196.0 119.610794 148.0 122.058014 912.0 123.064995 304.0 123.671616 196.0 129.072372 148.0 131.06131 156.0 132.043762 172.0 133.096481 180.0 134.05571 196.0 134.946686 160.0 135.066895 448.0 135.203445 264.0 136.073975 320.0 137.046356 156.0 137.077484 140.0 141.957733 184.0 147.072952 140.0 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132.0 314.04306 276.0 314.072357 116.0 314.151825 24256.0 314.445251 116.0 314.561005 116.0 314.640839 144.0 314.829987 164.0 314.881927 152.0 314.969116 156.0 315.144989 6612.0 315.243164 124.0 315.279083 192.0 315.686005 200.0 315.978363 100.0 316.016479 148.0 316.092773 120.0 316.145905 1160.0 316.218445 156.0 316.302002 148.0 316.345215 216.0 316.392273 204.0 316.483917 132.0 316.717285 112.0 317.30246 120.0 317.380402 116.0 317.666382 156.0 318.237762 108.0 321.279785 160.0 378.567047 140.0 399.114746 164.0 673.600037 120.0 1303.876465 148.0 1458.109619 160.0 1627.684082 208.0 END IONS BEGIN IONS PEPMASS=411.219 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=RISPERIDONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078926 SCANS=1086 45.685791 200.0 46.086212 172.0 46.518242 172.0 46.967289 144.0 47.558392 140.0 47.972729 168.0 48.456135 160.0 48.758636 152.0 48.913025 140.0 48.972897 196.0 49.906322 168.0 51.048874 160.0 51.092968 172.0 51.330826 236.0 51.622135 148.0 52.565929 172.0 52.708885 148.0 54.086166 148.0 54.549698 248.0 54.561459 200.0 54.724766 148.0 55.955132 224.0 56.177185 172.0 56.295097 160.0 56.534283 152.0 57.259403 224.0 57.343773 152.0 58.285069 164.0 58.769268 184.0 59.106953 152.0 60.498318 236.0 62.021805 148.0 62.496078 176.0 62.808002 144.0 63.171318 172.0 63.538853 208.0 63.921772 176.0 63.99181 156.0 64.615852 168.0 64.908958 148.0 64.921791 196.0 65.587402 212.0 67.666824 164.0 67.727417 200.0 69.591476 176.0 69.895119 140.0 70.671005 208.0 71.960152 152.0 72.450607 168.0 72.968231 176.0 73.402412 184.0 73.943954 140.0 74.168327 156.0 75.23658 144.0 76.583946 156.0 76.742531 152.0 77.168549 208.0 77.301483 140.0 77.627304 212.0 78.623001 180.0 79.09668 176.0 79.11792 164.0 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412.745056 216.0 412.778503 132.0 412.88797 112.0 412.956116 116.0 413.225861 7984.0 413.393036 104.0 413.420532 168.0 413.44931 192.0 413.588898 112.0 413.677429 184.0 413.80542 108.0 413.862976 108.0 413.895386 140.0 414.024475 100.0 414.070801 128.0 414.148804 156.0 414.225464 740.0 414.289703 128.0 414.329926 144.0 414.421539 132.0 414.488953 356.0 414.64621 168.0 414.694 120.0 414.72699 192.0 414.815186 248.0 414.864563 244.0 414.897552 104.0 414.943176 228.0 414.997284 124.0 415.115936 148.0 415.243866 128.0 415.397644 128.0 415.5802 120.0 415.616821 136.0 415.704895 160.0 415.774384 168.0 415.80603 144.0 415.888916 160.0 415.961487 172.0 416.035095 188.0 416.643921 112.0 416.830963 116.0 418.909851 100.0 427.18512 100.0 544.687622 144.0 724.554688 148.0 1099.51355 140.0 1294.019531 156.0 1334.118408 168.0 1376.740967 156.0 1457.622192 252.0 1472.69873 212.0 1539.733887 144.0 1628.606323 176.0 1641.289429 140.0 1662.410034 160.0 1706.807251 176.0 1711.085693 188.0 1728.799072 256.0 1734.961426 160.0 1751.248047 148.0 1759.19458 196.0 1759.687134 184.0 1771.118774 144.0 1783.242798 216.0 1802.423218 212.0 1805.973877 140.0 1812.526367 172.0 1814.348511 172.0 1819.634033 164.0 1823.838989 180.0 1830.687744 192.0 1833.661011 144.0 1833.874023 176.0 1837.660278 232.0 1845.253052 264.0 1845.620728 192.0 1849.59021 160.0 1849.727173 232.0 1850.737427 152.0 1854.078125 164.0 1855.063843 200.0 1871.128662 152.0 1877.51355 152.0 1894.948364 184.0 1910.018799 156.0 1923.001343 168.0 1929.456665 208.0 1929.83252 144.0 1932.115234 176.0 1940.671997 188.0 1946.9021 216.0 1949.414551 176.0 1949.634277 208.0 1956.864746 204.0 1957.296143 160.0 1967.965088 160.0 1972.983276 144.0 1974.716431 228.0 1982.391968 144.0 1996.844849 160.0 1999.478394 168.0 2002.532104 196.0 END IONS BEGIN IONS PEPMASS=206.114 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_C2_D11_BC1_01_15714.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=RISPERIDONE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078927 SCANS=1088 44.920864 208.0 45.192066 240.0 45.591667 152.0 45.68848 184.0 46.102428 148.0 46.180843 148.0 46.62962 212.0 46.678562 188.0 46.772434 236.0 46.871857 192.0 47.319862 176.0 48.436737 160.0 48.705837 144.0 48.957577 156.0 49.133205 156.0 49.400032 284.0 50.434246 200.0 51.04034 140.0 51.147041 168.0 51.393589 152.0 51.789585 148.0 51.848328 148.0 52.710331 164.0 53.324791 228.0 53.39603 172.0 53.439671 176.0 53.551762 184.0 53.647934 156.0 53.824474 148.0 54.245831 200.0 54.323132 168.0 54.615868 196.0 54.683548 168.0 55.021111 176.0 55.047688 168.0 55.779591 176.0 56.803974 188.0 57.811951 160.0 58.558899 168.0 58.851688 144.0 60.124264 140.0 60.433315 160.0 62.588943 184.0 63.405655 172.0 63.459553 164.0 63.726196 144.0 64.57106 188.0 64.722404 132.0 64.766769 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1807.361328 160.0 1810.500977 180.0 1811.786743 164.0 1816.587402 196.0 1816.706177 140.0 1819.574585 196.0 1820.720581 96.0 1822.496338 248.0 1831.777954 152.0 1834.095703 144.0 1836.18457 200.0 1839.648804 144.0 1853.315552 152.0 1853.375488 148.0 1855.098145 172.0 1862.50354 144.0 1863.345337 160.0 1866.413696 156.0 1870.457153 192.0 1870.870361 204.0 1871.154541 160.0 1871.541992 168.0 1878.522705 168.0 1879.212891 152.0 1880.093018 220.0 1880.533203 172.0 1883.062866 196.0 1884.496948 140.0 1885.879517 224.0 1887.824707 176.0 1892.696533 156.0 1895.130371 148.0 1895.329712 144.0 1900.341553 204.0 1901.156982 148.0 1904.37793 160.0 1910.131958 164.0 1913.047119 144.0 1919.130005 136.0 1919.293823 152.0 1922.608643 144.0 1923.568726 176.0 1928.119263 176.0 1928.932129 144.0 1930.296021 152.0 1930.960693 140.0 1932.963989 236.0 1936.553345 164.0 1939.278198 264.0 1941.715576 156.0 1942.31189 152.0 1946.384033 204.0 1948.219727 156.0 1948.553467 156.0 1949.730957 208.0 1950.478027 176.0 1952.14856 156.0 1960.278442 188.0 1963.059082 160.0 1964.311523 192.0 1964.787842 160.0 1965.650024 168.0 1968.371338 172.0 1968.494995 140.0 1968.577026 108.0 1972.63855 228.0 1972.965698 152.0 1974.760742 148.0 1975.848755 196.0 1976.016846 148.0 1978.618774 176.0 1979.282837 140.0 1980.097534 176.0 1980.894775 160.0 1981.284546 196.0 1984.013184 156.0 1984.505493 124.0 1985.317505 184.0 1986.160034 144.0 1987.63269 192.0 1989.869385 148.0 1993.453735 96.0 1994.661255 128.0 1996.071289 184.0 1998.250366 192.0 1998.882202 156.0 1999.45166 176.0 1999.558472 188.0 END IONS BEGIN IONS PEPMASS=278.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_E2_F11_BC2_01_15715.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Venlafaxine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078939 SCANS=1090 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1941.444092 152.0 1944.435669 220.0 1950.34668 176.0 1951.621338 152.0 1951.946655 176.0 1952.025879 192.0 1952.386353 168.0 1954.691162 180.0 1956.125732 188.0 1956.578857 208.0 1960.097778 168.0 1960.88208 152.0 1962.459961 180.0 1962.943481 124.0 1963.182983 188.0 1966.129517 184.0 1968.352173 180.0 1968.557251 180.0 1969.528687 148.0 1970.058716 192.0 1970.473877 164.0 1970.747803 144.0 1973.859131 196.0 1974.071411 160.0 1974.90271 140.0 1976.530518 208.0 1977.132202 144.0 1983.447144 188.0 1984.413452 228.0 1985.193726 160.0 1985.335693 148.0 1988.558105 180.0 1989.67688 196.0 1990.304932 180.0 1995.547119 188.0 1996.356323 152.0 1998.339844 160.0 1999.914917 180.0 2000.236572 176.0 2002.514771 176.0 2002.746338 184.0 END IONS BEGIN IONS PEPMASS=402.182 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_E2_F11_BC2_01_15715.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Moxifloxacin hydrochloride [M+H] PI=Dorrestein 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1973.715576 184.0 1974.095825 208.0 1978.621704 124.0 1980.113647 152.0 1989.201904 176.0 1990.595825 140.0 1998.878174 168.0 END IONS BEGIN IONS PEPMASS=509.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ARGATROBAN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3CC(C)CNc23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078951 SCANS=1189 47.524052 160.0 48.005489 140.0 49.03138 140.0 49.98365 224.0 51.572063 188.0 53.988102 196.0 57.886086 172.0 60.067135 232.0 61.005554 224.0 61.696163 152.0 63.73251 176.0 65.71315 172.0 67.021622 148.0 70.346733 164.0 73.851509 144.0 74.976074 248.0 75.639313 148.0 75.798645 148.0 79.783134 140.0 88.686958 148.0 88.979599 156.0 90.618561 172.0 92.228508 180.0 92.992737 192.0 95.060631 152.0 95.199425 164.0 97.908005 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180.0 1905.410034 180.0 1905.827026 196.0 1908.716187 192.0 1909.486694 184.0 1912.157715 172.0 1914.229614 204.0 1916.877686 208.0 1923.567139 148.0 1924.990234 184.0 1925.330811 236.0 1926.274048 172.0 1934.021362 152.0 1934.345215 176.0 1937.173584 152.0 1937.664185 168.0 1940.275879 212.0 1940.749268 196.0 1941.135132 224.0 1941.933105 212.0 1943.661377 196.0 1945.706421 160.0 1950.898315 152.0 1951.918213 156.0 1954.020386 168.0 1954.399658 156.0 1956.85437 140.0 1957.224121 220.0 1959.734375 168.0 1960.203247 136.0 1962.440308 168.0 1962.687134 208.0 1962.969238 188.0 1966.047974 220.0 1969.376465 140.0 1971.505615 144.0 1972.327515 144.0 1977.289429 140.0 1977.360229 160.0 1978.13916 140.0 1981.69043 144.0 1984.251709 176.0 1985.298096 176.0 1986.965576 196.0 1987.04541 188.0 1988.82019 156.0 1992.194458 260.0 1992.558716 176.0 1993.580566 168.0 1995.16272 172.0 1996.985596 176.0 1998.542358 176.0 2000.713989 168.0 2002.005005 148.0 2003.136108 140.0 END IONS BEGIN IONS PEPMASS=361.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TRIPTOLIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)[C@@H]1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078954 SCANS=1200 51.586361 176.0 51.909939 176.0 52.437546 180.0 53.257923 176.0 53.704773 220.0 53.999805 140.0 54.115414 160.0 56.887974 148.0 59.852917 152.0 67.833885 152.0 70.497055 192.0 70.532158 228.0 71.192276 232.0 72.660782 144.0 73.395546 176.0 73.414307 232.0 76.789566 144.0 82.841209 204.0 87.372337 156.0 89.556908 180.0 90.904884 152.0 91.056549 180.0 92.062302 168.0 93.369301 152.0 94.292778 184.0 99.011986 212.0 101.004326 204.0 101.206451 160.0 103.056915 176.0 103.651794 148.0 105.073013 324.0 106.075081 152.0 107.053055 208.0 107.090355 172.0 109.026627 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363.223114 192.0 364.108307 280.0 364.175507 456.0 364.24649 148.0 364.379242 160.0 364.493805 208.0 364.598541 136.0 367.770752 144.0 379.174255 1368.0 380.185883 232.0 402.191589 252.0 403.194305 152.0 1422.846802 148.0 1466.723511 164.0 1662.287231 204.0 1782.644165 160.0 1793.5271 180.0 1805.008667 240.0 1817.943848 164.0 1846.876709 236.0 1929.009644 180.0 1974.547241 156.0 1987.755737 192.0 END IONS BEGIN IONS PEPMASS=276.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Rolipram aka 4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078955 SCANS=1253 45.003574 224.0 45.09174 144.0 47.783722 152.0 49.127586 144.0 50.18507 220.0 50.302166 180.0 50.635857 212.0 50.730793 140.0 51.569202 176.0 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PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078959 SCANS=1385 46.159225 148.0 46.752041 228.0 46.964581 148.0 47.665531 156.0 49.073254 196.0 51.781418 184.0 52.18137 208.0 53.454247 164.0 53.529942 140.0 54.053993 196.0 56.223465 168.0 56.630123 176.0 56.834003 220.0 57.366409 152.0 59.172794 160.0 61.826057 184.0 62.280731 184.0 63.715103 148.0 63.88839 140.0 64.302681 184.0 65.407028 196.0 65.473045 160.0 66.183563 172.0 67.039619 140.0 67.889702 164.0 68.221367 192.0 73.214989 156.0 74.250656 160.0 74.44973 176.0 74.678307 156.0 77.672943 160.0 78.942215 164.0 79.697914 156.0 79.799225 248.0 80.923508 148.0 81.486435 164.0 82.085808 160.0 84.375435 140.0 87.175339 148.0 87.422668 144.0 87.618179 160.0 93.694702 188.0 97.432106 140.0 97.870697 152.0 98.138664 180.0 100.776527 152.0 101.535194 148.0 102.300735 216.0 103.054718 1960.0 104.05867 652.0 104.981346 192.0 105.036667 192.0 105.069969 304.0 107.046669 284.0 107.934288 160.0 107.977715 176.0 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1977.141479 236.0 1986.01001 260.0 END IONS BEGIN IONS PEPMASS=306.089 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=FENOLDOPAM MESYLATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078960 SCANS=1000 45.998428 200.0 47.535061 212.0 47.820915 196.0 48.54623 152.0 48.783657 224.0 51.970215 144.0 52.075012 156.0 52.664101 152.0 52.912827 200.0 52.99538 200.0 53.089603 172.0 54.950272 184.0 55.493073 196.0 55.717178 152.0 57.404079 156.0 63.329609 204.0 63.889954 184.0 64.665459 148.0 64.998795 176.0 66.571083 140.0 67.535912 160.0 69.873489 256.0 70.008316 156.0 70.468697 144.0 71.368759 140.0 71.589195 148.0 71.973755 140.0 72.757568 144.0 77.357491 140.0 77.707993 228.0 78.861435 228.0 78.976364 164.0 82.172356 164.0 84.179901 164.0 84.287674 204.0 85.890419 204.0 86.304092 164.0 87.223625 168.0 89.077316 172.0 90.172043 184.0 90.739922 192.0 91.053696 324.0 91.229996 140.0 92.266808 144.0 93.188675 204.0 94.302505 268.0 94.644913 152.0 95.088837 184.0 95.407394 204.0 96.200272 204.0 96.497215 140.0 98.205673 200.0 99.398605 216.0 99.523659 152.0 100.884407 152.0 101.468987 228.0 103.051994 140.0 104.061737 156.0 104.826378 180.0 105.217995 140.0 105.287415 144.0 106.177666 180.0 107.049797 10532.0 107.492203 144.0 107.816414 180.0 108.051018 1172.0 108.803612 140.0 109.054466 132.0 109.401093 164.0 111.44651 148.0 113.062653 136.0 113.508759 144.0 115.029953 168.0 115.061974 204.0 116.453865 212.0 117.065994 184.0 118.83493 148.0 119.048584 464.0 121.064857 624.0 121.490059 168.0 123.353065 216.0 125.015747 1312.0 126.014648 256.0 127.011246 280.0 127.054276 144.0 128.803406 220.0 130.064102 204.0 130.564468 196.0 131.049042 928.0 132.378723 188.0 132.65596 196.0 133.027573 196.0 133.063721 516.0 134.870361 204.0 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1903.823486 212.0 1904.541016 216.0 1908.175415 156.0 1910.89563 144.0 1917.657837 204.0 1918.436157 124.0 1918.890869 208.0 1922.144287 196.0 1922.240234 148.0 1923.479492 148.0 1924.701782 204.0 1925.016113 160.0 1928.790405 208.0 1933.093262 172.0 1937.330933 176.0 1938.392212 164.0 1942.625732 144.0 1945.907959 148.0 1946.267944 144.0 1946.935303 172.0 1947.348145 156.0 1951.328857 168.0 1951.504639 148.0 1952.014648 176.0 1953.24585 192.0 1958.553589 144.0 1960.809204 152.0 1963.533325 236.0 1964.891724 152.0 1965.319702 144.0 1966.2771 180.0 1966.58606 260.0 1967.164429 240.0 1970.683472 140.0 1973.034424 180.0 1973.202393 176.0 1974.325439 152.0 1976.660767 168.0 1977.005859 164.0 1977.961792 156.0 1978.873535 140.0 1979.077271 164.0 1980.8573 152.0 1985.726074 176.0 1988.003418 164.0 1989.831909 148.0 1990.497803 180.0 1992.522949 256.0 1995.259155 152.0 1997.892578 164.0 1998.21582 180.0 2001.247803 148.0 END IONS BEGIN IONS PEPMASS=614.37 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Indinavir Sulfate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078964 SCANS=1102 46.591549 188.0 46.678535 180.0 50.440609 152.0 58.152916 168.0 66.839264 156.0 68.481285 160.0 69.926704 188.0 78.900276 160.0 83.042412 156.0 84.346107 244.0 85.483208 180.0 94.065758 444.0 96.929733 192.0 97.076324 2440.0 98.083664 1168.0 101.94664 160.0 103.056923 148.0 105.024071 172.0 106.066887 208.0 107.242599 152.0 112.115601 156.0 113.055367 152.0 115.053368 164.0 116.179039 152.0 117.066719 152.0 117.081795 308.0 119.073647 148.0 121.075348 652.0 122.056641 164.0 123.090492 432.0 124.096336 384.0 124.542892 184.0 129.094879 180.0 129.898911 200.0 130.921692 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260.0 615.931763 256.0 615.999512 244.0 616.054321 180.0 616.147156 140.0 616.376709 7768.0 616.53125 148.0 616.7146 168.0 616.7854 184.0 616.940613 100.0 617.378357 1508.0 617.738708 104.0 617.968445 196.0 618.133606 180.0 618.233398 148.0 618.393494 116.0 618.481812 216.0 618.721436 108.0 618.804077 112.0 618.887024 232.0 619.022705 116.0 619.069214 320.0 619.127258 136.0 619.173157 100.0 619.38092 112.0 619.546875 148.0 619.657532 124.0 619.742615 144.0 619.881287 280.0 620.219727 96.0 620.846497 112.0 621.071106 140.0 627.377075 144.0 633.347351 108.0 638.305298 96.0 706.095215 152.0 800.00708 148.0 804.629822 140.0 1390.495483 164.0 1395.048706 152.0 1399.304077 212.0 1466.159546 200.0 1698.987427 156.0 1721.688599 156.0 1761.398193 168.0 1797.87915 220.0 1843.670654 164.0 1850.667847 204.0 1908.77417 208.0 1912.349731 156.0 1924.620483 208.0 1963.040405 184.0 1968.68689 152.0 END IONS BEGIN IONS PEPMASS=307.689 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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1859.402954 188.0 1860.304199 196.0 1861.995728 192.0 1862.940552 176.0 1863.593506 144.0 1864.564453 216.0 1866.619019 180.0 1866.808228 156.0 1868.270386 148.0 1868.365112 200.0 1870.421753 164.0 1874.225586 172.0 1875.658813 172.0 1875.73645 148.0 1880.972412 184.0 1883.15686 156.0 1885.601929 180.0 1887.114624 164.0 1888.377197 176.0 1892.115356 192.0 1892.877319 140.0 1893.855957 236.0 1896.810669 212.0 1897.174683 160.0 1899.186401 156.0 1899.906372 152.0 1901.025635 228.0 1901.824097 232.0 1902.310181 140.0 1906.487915 176.0 1906.992065 140.0 1907.459595 180.0 1908.304688 212.0 1909.165527 192.0 1910.191772 156.0 1910.861694 180.0 1912.105957 172.0 1913.063477 156.0 1914.05603 156.0 1918.949463 180.0 1919.06604 168.0 1920.749146 196.0 1922.022949 184.0 1923.489136 140.0 1923.654907 184.0 1924.527954 144.0 1926.938599 196.0 1932.079224 192.0 1933.286621 224.0 1933.421265 156.0 1933.741821 208.0 1934.573364 160.0 1936.070557 164.0 1936.631104 152.0 1936.744873 192.0 1939.057983 168.0 1940.144897 232.0 1942.303223 152.0 1947.436768 168.0 1949.820801 140.0 1949.940796 160.0 1953.818604 240.0 1954.091309 144.0 1955.935791 176.0 1958.210938 152.0 1959.611572 168.0 1961.012695 148.0 1962.811157 172.0 1963.78125 144.0 1969.474121 168.0 1970.50769 208.0 1971.541504 188.0 1974.335083 208.0 1974.662354 228.0 1975.502563 140.0 1975.679565 168.0 1978.759399 168.0 1978.927612 144.0 1980.123047 156.0 1980.531128 160.0 1981.602295 196.0 1981.664307 140.0 1982.470703 160.0 1984.105835 128.0 1986.265381 168.0 1989.774536 128.0 1989.965942 212.0 1990.623047 140.0 1993.225708 188.0 1994.203247 172.0 1994.932129 168.0 1996.230225 204.0 1997.132202 152.0 1997.937866 200.0 1998.827637 156.0 2001.978882 188.0 2002.726929 208.0 END IONS BEGIN IONS PEPMASS=428.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ranolazine dihydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078966 SCANS=1105 44.988899 192.0 45.07304 208.0 45.125168 156.0 45.205425 188.0 45.30022 176.0 45.615173 180.0 46.04026 160.0 46.175407 184.0 46.817341 180.0 47.229519 180.0 47.284248 180.0 47.800243 156.0 48.537884 168.0 48.711369 176.0 49.124546 192.0 49.447578 152.0 49.475574 188.0 49.883804 140.0 50.881184 168.0 51.245277 140.0 51.582077 176.0 51.726551 160.0 53.279716 144.0 53.350929 156.0 53.681442 160.0 54.100777 224.0 54.2458 144.0 54.27219 204.0 54.295654 148.0 54.358734 188.0 54.413044 188.0 55.969994 168.0 56.635857 148.0 56.715473 140.0 56.966064 144.0 57.247326 188.0 57.327164 184.0 57.429684 204.0 57.94062 184.0 58.206261 116.0 58.519272 188.0 59.114571 160.0 59.310608 160.0 60.636143 192.0 60.857971 152.0 61.285706 176.0 61.390141 176.0 62.118992 176.0 62.142525 152.0 62.206871 144.0 62.469299 152.0 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1933.339233 216.0 1937.74353 328.0 1941.48645 168.0 1943.354858 144.0 1948.411865 184.0 1950.476929 172.0 1955.534424 144.0 1956.434814 164.0 1961.382935 164.0 1970.631348 144.0 1972.248535 152.0 1972.876221 168.0 1979.34375 148.0 1981.044189 184.0 1988.164062 152.0 1993.287842 160.0 1994.843262 140.0 1995.483276 176.0 2001.720581 232.0 2002.263794 200.0 2002.869507 148.0 END IONS BEGIN IONS PEPMASS=428.254 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003272_G2_H11_BC3_01_15716.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ranolazine dihydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccccc1OCC(O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078967 SCANS=1110 45.324581 476.0 45.728893 184.0 45.770538 192.0 46.396103 168.0 47.997204 148.0 48.344646 168.0 48.669682 168.0 49.230862 156.0 50.125858 156.0 50.231598 240.0 52.940285 160.0 53.105503 164.0 53.464355 268.0 53.688709 188.0 53.871159 192.0 54.231121 220.0 54.4277 148.0 55.08308 144.0 55.402611 144.0 56.60474 192.0 56.748428 192.0 56.796417 156.0 56.919022 144.0 57.889099 160.0 58.726498 224.0 58.897446 232.0 59.305984 148.0 59.474705 160.0 59.855972 188.0 60.045525 180.0 60.294086 176.0 61.021084 148.0 61.780594 148.0 61.988834 216.0 62.477139 164.0 62.599907 140.0 62.626678 168.0 64.286629 152.0 64.368042 200.0 64.550209 156.0 64.745445 160.0 65.505165 188.0 65.727646 248.0 66.288757 160.0 66.928757 196.0 67.801079 220.0 68.402222 148.0 68.824265 188.0 69.370232 184.0 69.700508 180.0 69.826843 144.0 69.913361 172.0 70.774071 148.0 71.385628 156.0 71.422501 160.0 71.728958 196.0 71.874001 192.0 72.103661 252.0 73.907944 152.0 74.533798 180.0 74.594498 212.0 74.817581 148.0 75.393684 164.0 75.731056 168.0 76.046616 176.0 76.194214 188.0 78.10318 180.0 78.841911 152.0 79.04528 140.0 80.395836 172.0 80.57618 216.0 80.619064 144.0 80.862282 164.0 81.272659 168.0 81.89106 220.0 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340.334503 120.0 340.366364 168.0 340.414795 100.0 340.490814 184.0 340.730194 120.0 340.765656 116.0 340.863831 208.0 340.919312 152.0 340.950867 248.0 341.042511 164.0 341.106232 328.0 341.18335 276.0 341.25589 216.0 341.311981 128.0 341.382355 104.0 341.418762 132.0 341.457489 356.0 341.51123 192.0 341.566589 132.0 341.643555 344.0 341.675751 168.0 341.750732 204.0 341.805695 224.0 341.869324 320.0 341.917542 408.0 341.952637 112.0 341.981934 268.0 342.039612 260.0 342.073975 1020.0 342.150482 225632.0 342.243927 112.0 342.270844 168.0 342.378998 108.0 342.429169 280.0 342.49823 396.0 342.575653 380.0 342.629913 184.0 342.678284 184.0 342.709595 204.0 342.756622 8908.0 342.797211 536.0 342.82782 272.0 342.880585 364.0 342.9375 300.0 343.015045 328.0 343.078308 188.0 343.152039 78312.0 343.27124 168.0 343.334381 116.0 343.384033 136.0 343.415863 252.0 343.493622 256.0 343.548065 152.0 343.609344 168.0 343.689148 228.0 343.746063 268.0 343.860229 124.0 343.900879 160.0 343.952271 164.0 343.996155 412.0 344.039978 284.0 344.147675 21212.0 344.233917 136.0 344.322968 108.0 344.400391 164.0 344.564667 192.0 344.605957 188.0 344.638916 168.0 344.67395 176.0 344.838501 200.0 344.910187 288.0 344.990173 164.0 345.042725 284.0 345.069977 200.0 345.082764 156.0 345.148041 2888.0 345.248108 148.0 345.317902 188.0 345.34848 248.0 345.394775 192.0 345.415527 240.0 345.460327 192.0 345.49527 364.0 345.52597 276.0 345.598083 360.0 345.63031 200.0 345.770142 108.0 345.838715 112.0 345.944672 160.0 345.983154 192.0 346.100403 148.0 346.145569 284.0 346.214874 116.0 346.397308 124.0 346.428131 132.0 346.465759 148.0 346.703735 204.0 346.737549 120.0 347.160553 112.0 347.414886 264.0 347.748108 120.0 347.894165 132.0 348.857788 124.0 356.350006 96.0 356.394775 96.0 356.538422 112.0 357.50885 116.0 358.227814 132.0 360.935974 140.0 424.94223 148.0 488.013 148.0 577.103821 140.0 793.052246 152.0 875.26825 156.0 909.921326 152.0 1254.798706 148.0 1336.974854 160.0 1408.012085 208.0 1442.45459 164.0 1505.452148 196.0 1513.974243 212.0 1514.268433 140.0 1534.79187 140.0 1536.078735 164.0 1563.053223 192.0 1567.273682 184.0 1588.612061 156.0 1605.434204 204.0 1612.099976 148.0 1614.322266 176.0 1631.142944 152.0 1641.488403 232.0 1652.44104 152.0 1662.496704 184.0 1678.432251 164.0 1707.758545 156.0 1740.451172 152.0 1747.058472 152.0 1754.211792 224.0 1764.262695 156.0 1769.550049 148.0 1770.496216 148.0 1787.453369 140.0 1796.839478 164.0 1802.530273 212.0 1804.44043 172.0 1812.794678 152.0 1818.230591 152.0 1829.893066 200.0 1844.224365 200.0 1863.076172 196.0 1885.453125 140.0 1886.109985 160.0 1914.95105 140.0 1927.670654 164.0 1938.206055 180.0 1943.054565 144.0 1945.05542 264.0 1962.615234 176.0 1975.863403 168.0 1984.294678 140.0 1994.796753 148.0 END IONS BEGIN IONS PEPMASS=309.09 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078969 SCANS=1256 45.384628 176.0 45.591625 152.0 45.695164 208.0 46.314796 184.0 46.712517 140.0 46.863636 164.0 47.20488 152.0 47.381451 164.0 47.456829 224.0 47.504829 176.0 47.516373 116.0 47.561092 168.0 47.86079 208.0 48.914368 200.0 49.209919 180.0 50.443417 212.0 50.787502 176.0 51.660706 156.0 51.788101 140.0 51.990253 232.0 52.161171 200.0 52.341007 212.0 53.220146 200.0 53.443985 176.0 53.494923 140.0 53.709129 176.0 53.881386 184.0 53.913532 144.0 54.13443 144.0 54.239918 180.0 55.447063 144.0 55.500431 164.0 55.607239 156.0 55.836037 164.0 56.080208 196.0 56.186085 152.0 56.217419 172.0 56.445972 176.0 56.508793 148.0 56.963039 184.0 57.283447 148.0 57.461338 220.0 57.650082 148.0 58.070961 148.0 59.411793 144.0 60.799782 204.0 60.980667 160.0 61.394794 152.0 61.541756 224.0 61.750877 168.0 62.160515 116.0 62.784286 144.0 63.614967 232.0 63.662598 164.0 63.802422 196.0 63.897846 164.0 64.061821 180.0 64.26429 184.0 64.360062 220.0 64.684601 152.0 64.752464 208.0 65.160896 264.0 65.291092 152.0 65.371529 164.0 65.534164 172.0 65.690544 160.0 65.736626 128.0 65.755089 144.0 65.808357 248.0 66.445541 144.0 66.826218 152.0 66.840858 172.0 67.080276 140.0 67.374016 152.0 67.587715 144.0 67.833862 168.0 68.004448 208.0 68.020859 160.0 68.219627 192.0 69.72377 144.0 69.882607 168.0 70.840027 164.0 71.230881 160.0 71.28508 168.0 71.314896 152.0 71.437645 156.0 72.597908 144.0 72.810135 164.0 73.288139 196.0 73.390404 256.0 73.689095 168.0 73.742065 156.0 74.002083 176.0 74.482262 160.0 74.881294 152.0 75.378136 152.0 75.576988 148.0 75.648666 248.0 75.815674 148.0 75.864487 140.0 76.025787 176.0 76.547302 144.0 77.641258 212.0 78.101944 112.0 78.136604 168.0 78.905548 148.0 79.312706 140.0 79.532646 172.0 79.685371 152.0 79.993027 188.0 80.199654 152.0 80.345879 140.0 80.729904 200.0 81.075409 188.0 81.184761 156.0 81.36599 140.0 81.829834 272.0 82.659271 204.0 83.073212 180.0 83.16394 144.0 84.517982 164.0 85.600983 244.0 85.890175 140.0 86.093353 172.0 86.62233 156.0 86.676056 212.0 86.822502 212.0 86.922676 172.0 87.095329 172.0 87.497002 184.0 87.632957 140.0 87.799606 160.0 87.860413 140.0 88.144211 140.0 88.333038 288.0 88.992714 144.0 89.19561 156.0 89.227562 148.0 89.315948 200.0 89.517326 168.0 89.786812 152.0 89.807556 152.0 89.939636 180.0 90.132263 220.0 90.289169 156.0 90.442421 172.0 90.842239 152.0 90.939011 160.0 91.113708 144.0 91.326614 196.0 92.128227 180.0 92.770203 140.0 92.78746 156.0 93.075256 156.0 93.248154 196.0 93.472626 152.0 93.814766 272.0 93.958694 144.0 94.509331 188.0 94.662247 192.0 95.075157 144.0 95.170273 140.0 95.249901 164.0 95.67382 144.0 96.055771 164.0 96.079178 176.0 96.955551 264.0 97.152687 212.0 97.500748 140.0 97.654099 196.0 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164.0 111.88176 144.0 111.936241 132.0 111.978615 236.0 112.081841 164.0 112.292648 164.0 112.368591 144.0 112.586006 144.0 112.778259 200.0 113.288223 168.0 113.315765 296.0 113.578629 212.0 113.837555 200.0 114.677895 152.0 115.070404 180.0 115.189995 176.0 115.247673 180.0 115.998856 180.0 116.054596 236.0 116.224632 176.0 116.412941 160.0 116.881554 148.0 117.068222 156.0 117.464096 172.0 117.730873 172.0 117.791351 156.0 117.914505 192.0 118.126404 144.0 118.74588 144.0 118.943321 140.0 119.14093 248.0 119.460495 148.0 119.730392 168.0 120.045227 196.0 121.012177 176.0 121.193962 160.0 121.218071 160.0 121.409416 196.0 121.940079 176.0 121.966454 160.0 122.157753 144.0 122.62455 192.0 123.136406 144.0 123.271164 168.0 123.293266 180.0 123.467911 204.0 123.919479 240.0 124.336357 140.0 124.618629 168.0 124.693924 200.0 124.70948 200.0 124.749489 156.0 124.91497 140.0 125.522057 180.0 125.778618 164.0 125.899185 148.0 125.919281 164.0 126.500633 212.0 126.885956 148.0 127.040695 180.0 127.141663 148.0 127.921593 140.0 128.04776 1488.0 128.113007 164.0 128.24144 200.0 128.318085 172.0 128.677399 168.0 129.008911 140.0 129.047592 848.0 129.128738 168.0 129.585999 188.0 130.052063 292.0 130.151733 132.0 130.308548 196.0 130.450668 200.0 130.582535 212.0 131.061615 2528.0 131.465195 140.0 131.987305 212.0 132.026184 140.0 132.064545 300.0 132.632339 212.0 132.775055 268.0 133.011627 148.0 133.061874 152.0 133.197372 148.0 133.61026 152.0 133.903488 168.0 133.93573 168.0 133.984955 212.0 134.018341 144.0 134.403717 172.0 135.151627 200.0 135.464905 232.0 136.409363 168.0 136.523285 152.0 136.741974 140.0 136.783859 172.0 136.909592 172.0 137.012085 176.0 137.214828 188.0 137.303436 160.0 137.336334 116.0 137.845032 216.0 137.870743 168.0 137.8871 140.0 138.010178 3904.0 138.383011 188.0 138.427505 164.0 138.474335 164.0 138.628952 176.0 138.927689 184.0 139.018723 376.0 139.163757 152.0 139.26004 196.0 139.471512 164.0 140.00647 868.0 140.050323 180.0 140.524628 180.0 141.055511 236.0 141.291992 148.0 142.063492 300.0 142.24939 236.0 142.337311 112.0 143.005249 140.0 143.059601 196.0 144.020966 172.0 144.054398 156.0 144.077209 300.0 144.214493 192.0 144.296799 116.0 144.369003 120.0 144.453613 156.0 144.965973 148.0 145.035477 196.0 145.076233 228.0 146.055954 160.0 146.347137 172.0 146.877319 164.0 147.058289 172.0 148.323303 176.0 148.536682 212.0 148.558517 248.0 148.912903 140.0 148.959045 216.0 149.319901 172.0 149.345535 196.0 149.437973 156.0 149.691116 180.0 149.861618 144.0 149.963959 212.0 150.092026 140.0 150.139984 160.0 150.649628 148.0 150.813339 356.0 150.876907 160.0 151.055069 276.0 151.366241 148.0 151.655319 196.0 152.027725 516.0 152.048523 100.0 152.252899 176.0 152.37677 140.0 152.789795 148.0 153.047745 144.0 153.343842 224.0 153.472031 168.0 153.731033 156.0 153.918625 192.0 154.021744 156.0 154.071762 156.0 154.365891 212.0 154.432663 140.0 154.702377 152.0 155.071762 152.0 155.498032 156.0 156.06041 404.0 156.129059 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286.686127 192.0 286.985291 160.0 287.979736 108.0 288.93396 176.0 289.639923 132.0 289.989899 100.0 290.286682 152.0 290.588196 144.0 291.080353 164.0 291.107513 148.0 291.199219 184.0 291.393646 232.0 291.776886 168.0 292.057007 276.0 293.022491 168.0 293.0672 204.0 293.431488 140.0 293.808899 228.0 294.060364 436.0 294.52005 152.0 295.065338 156.0 295.118103 168.0 295.494324 188.0 295.834686 148.0 295.95636 180.0 297.727844 152.0 297.849426 156.0 297.94397 136.0 298.640533 148.0 299.421967 152.0 299.639008 164.0 299.751953 184.0 300.100067 144.0 300.616272 184.0 301.142242 164.0 301.194031 160.0 301.352936 156.0 302.033966 136.0 303.363678 156.0 303.91983 156.0 304.998596 172.0 305.681 148.0 306.31488 100.0 306.432343 184.0 306.806244 112.0 306.890717 132.0 307.089111 100.0 307.157471 168.0 307.191895 156.0 307.221222 320.0 307.516144 120.0 307.545319 156.0 307.632019 140.0 307.666321 124.0 307.764709 196.0 307.800964 240.0 307.826782 204.0 307.864166 156.0 307.949097 108.0 308.011169 368.0 308.084167 4232.0 308.145844 96.0 308.199646 184.0 308.224762 208.0 308.255249 236.0 308.267303 116.0 308.308044 132.0 308.322235 276.0 308.362274 172.0 308.394104 280.0 308.444336 200.0 308.478088 164.0 308.539307 204.0 308.570831 168.0 308.643646 128.0 308.666595 104.0 308.704529 292.0 308.822479 464.0 308.870728 352.0 308.896362 416.0 308.93161 360.0 308.964905 180.0 309.014709 884.0 309.024902 664.0 309.03891 712.0 309.092743 246940.0 309.203217 384.0 309.292328 104.0 309.332336 208.0 309.386414 184.0 309.420197 1080.0 309.481354 240.0 309.524445 520.0 309.626831 740.0 309.672272 10004.0 309.711334 360.0 309.761261 272.0 309.842041 268.0 309.868561 172.0 309.927155 232.0 309.969757 276.0 310.002167 152.0 310.095093 94540.0 310.185333 96.0 310.233948 212.0 310.297455 400.0 310.343323 156.0 310.391663 120.0 310.50061 136.0 310.526001 156.0 310.596893 152.0 310.643677 136.0 310.687561 364.0 310.744171 180.0 310.831085 164.0 310.876556 100.0 310.919586 360.0 310.953308 320.0 311.008087 272.0 311.039276 452.0 311.089691 129884.0 311.182953 232.0 311.266205 144.0 311.311493 148.0 311.339111 196.0 311.371765 248.0 311.533325 200.0 311.622559 148.0 311.667145 1000.0 311.710999 244.0 311.836945 164.0 311.928009 108.0 311.968781 336.0 312.024689 180.0 312.091125 18480.0 312.146301 280.0 312.218262 344.0 312.255981 232.0 312.284576 396.0 312.361633 524.0 312.406281 260.0 312.45285 204.0 312.477264 284.0 312.512756 240.0 312.805908 180.0 312.861847 120.0 312.930084 184.0 313.00705 108.0 313.090759 292.0 313.286652 144.0 313.352844 124.0 313.451843 124.0 313.480988 164.0 313.560974 136.0 313.724304 104.0 313.75946 108.0 313.853455 124.0 313.890198 160.0 313.9263 296.0 313.97879 188.0 314.020874 108.0 314.06308 208.0 314.107544 96.0 314.216553 144.0 314.258484 156.0 314.275604 116.0 314.334869 116.0 314.461609 100.0 314.577209 104.0 314.661652 108.0 314.976074 128.0 315.176666 108.0 315.39682 112.0 316.641846 124.0 320.642334 116.0 321.444183 104.0 322.627716 132.0 325.410126 252.0 326.357758 140.0 326.502747 112.0 329.218872 200.0 333.474884 140.0 347.485565 192.0 374.414948 172.0 384.596375 168.0 387.443146 164.0 408.463928 96.0 492.238892 144.0 520.365662 104.0 547.383118 100.0 565.159546 108.0 598.66449 148.0 947.744385 96.0 1134.319214 156.0 1347.789795 152.0 1361.95813 144.0 1405.877808 140.0 1412.355225 152.0 1551.242065 140.0 1675.653076 188.0 1771.845825 212.0 1780.603027 160.0 1788.784058 248.0 1813.973877 176.0 1829.894165 148.0 1848.835327 188.0 1849.862427 160.0 1866.893433 268.0 1871.893188 176.0 1889.04248 192.0 1890.928711 164.0 1891.976074 140.0 1895.101196 128.0 1897.997559 200.0 1899.281006 224.0 1901.910156 152.0 1971.257935 212.0 END IONS BEGIN IONS PEPMASS=155.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4-n12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078970 SCANS=1257 56.306789 148.0 64.912109 160.0 70.962364 180.0 74.118553 204.0 94.039734 168.0 94.553833 156.0 96.034317 244.0 97.047295 236.0 100.019722 480.0 101.918472 228.0 102.542305 196.0 103.037697 180.0 103.53022 192.0 103.550468 256.0 107.038605 152.0 107.810112 160.0 108.023071 176.0 108.53669 160.0 109.538422 160.0 110.028488 196.0 110.043098 208.0 110.965767 224.0 110.999313 180.0 111.024475 148.0 111.066422 176.0 111.11467 140.0 112.048134 156.0 113.523491 180.0 113.958626 140.0 116.500999 196.0 116.547646 1532.0 117.053856 412.0 119.52359 220.0 120.020218 212.0 121.029694 140.0 122.032402 140.0 123.551964 248.0 125.007484 224.0 126.017197 192.0 126.053322 140.0 129.050461 816.0 130.0522 324.0 131.060181 160.0 131.973953 172.0 133.528351 144.0 134.535278 176.0 135.025528 184.0 135.05983 164.0 136.001175 220.0 137.059616 2068.0 137.565063 604.0 138.064377 368.0 138.95018 156.0 139.232742 160.0 140.033844 216.0 140.536377 784.0 141.055511 156.0 141.536667 376.0 142.040573 260.0 142.064285 156.0 142.553391 288.0 144.061569 208.0 146.53598 268.0 147.034683 144.0 147.538147 200.0 148.034988 164.0 148.538483 340.0 150.049286 144.0 151.0065 180.0 151.05542 148.0 153.10733 192.0 154.041656 496.0 154.545029 180.0 154.754364 156.0 155.04921 23736.0 155.243774 188.0 155.322113 148.0 155.507965 368.0 155.55072 3180.0 156.047852 7336.0 156.116165 216.0 156.176315 164.0 156.224625 124.0 156.549881 1756.0 156.798752 144.0 157.043091 208.0 157.086655 160.0 161.041428 192.0 162.010223 332.0 162.93367 176.0 163.008133 168.0 163.068344 172.0 163.849533 148.0 164.002686 116.0 164.055649 784.0 164.558395 212.0 165.001221 472.0 165.0578 252.0 165.072586 472.0 165.550659 156.0 166.06752 144.0 167.059845 148.0 168.069778 152.0 169.063126 156.0 171.081955 236.0 172.087662 164.0 175.560501 180.0 176.061127 224.0 177.057968 368.0 179.068176 164.0 179.582565 168.0 180.017578 160.0 181.023041 160.0 188.049606 144.0 189.00882 156.0 189.058075 380.0 190.014816 312.0 190.063568 128.0 191.013702 144.0 191.022232 112.0 192.015991 172.0 192.073792 292.0 193.038681 168.0 193.085693 148.0 195.068176 160.0 196.059021 216.0 196.084106 216.0 197.080322 188.0 198.084137 200.0 199.031006 564.0 199.063492 156.0 200.025024 144.0 201.026138 164.0 201.059402 200.0 203.04834 140.0 203.069687 120.0 204.078583 308.0 205.075134 760.0 206.043304 164.0 206.076233 128.0 212.022141 168.0 213.020248 140.0 214.042587 512.0 215.032288 256.0 215.058746 148.0 216.046173 148.0 216.066833 316.0 218.079498 264.0 221.045044 232.0 224.030014 340.0 227.01181 144.0 227.050797 168.0 231.03894 484.0 232.056519 124.0 232.08371 164.0 234.052689 280.0 239.038147 504.0 240.055313 252.0 241.035309 452.0 242.027023 160.0 245.093582 436.0 246.10022 144.0 248.07431 184.0 251.048676 144.0 252.057648 164.0 253.051987 272.0 254.037582 184.0 268.073029 180.0 269.048279 244.0 269.071136 144.0 280.057617 312.0 282.06778 116.0 292.065002 160.0 1594.027832 208.0 1637.379517 160.0 1695.338013 208.0 1721.382324 144.0 1823.743774 148.0 END IONS BEGIN IONS PEPMASS=830.336 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DOCETAXEL [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078971 SCANS=1806 46.482876 172.0 56.356247 160.0 60.999279 140.0 65.866447 180.0 69.307205 152.0 78.372475 260.0 81.892807 232.0 84.497795 248.0 84.829262 192.0 88.336716 160.0 90.717018 168.0 91.806488 172.0 93.07135 168.0 105.011719 156.0 105.033958 328.0 105.070595 188.0 106.048317 180.0 106.062668 152.0 109.061844 148.0 110.737274 180.0 117.068741 156.0 118.869446 156.0 119.08654 156.0 121.069023 192.0 121.099686 140.0 122.021324 216.0 122.426186 164.0 123.082451 248.0 123.114235 184.0 123.756386 208.0 125.243393 140.0 125.419418 160.0 125.519737 148.0 129.808044 168.0 130.844131 160.0 131.051392 200.0 133.068207 196.0 135.03891 156.0 135.079269 172.0 137.088867 152.0 143.044205 108.0 143.089828 160.0 144.093628 180.0 145.103226 144.0 147.084732 204.0 147.11853 168.0 149.024536 176.0 149.057693 648.0 149.094162 476.0 151.110092 192.0 154.635437 212.0 156.788681 200.0 157.16301 172.0 161.066574 188.0 161.090378 328.0 162.68721 216.0 163.076004 128.0 163.286865 224.0 167.071533 228.0 169.102722 560.0 170.106445 268.0 171.084442 312.0 171.130737 224.0 172.090225 180.0 173.097107 144.0 175.078308 176.0 177.035065 132.0 177.086716 164.0 178.066742 152.0 178.740616 164.0 179.085388 128.0 179.129318 152.0 180.089554 172.0 181.06308 144.0 181.499878 140.0 182.083832 152.0 182.109467 160.0 183.088013 316.0 183.119629 140.0 184.093903 156.0 185.064636 160.0 185.09845 272.0 185.129623 184.0 186.059647 188.0 187.038086 180.0 187.077133 300.0 187.113037 164.0 189.096252 172.0 190.088303 176.0 191.070816 200.0 191.091202 204.0 192.737259 184.0 193.063431 176.0 193.101883 332.0 195.087494 172.0 195.11618 564.0 196.081177 188.0 196.121124 272.0 196.206619 176.0 197.097427 164.0 197.134659 244.0 198.105545 192.0 199.012817 148.0 199.073776 140.0 199.111771 332.0 200.081177 164.0 201.087418 160.0 201.143936 148.0 202.093491 148.0 204.062683 3980.0 204.420242 176.0 205.066132 316.0 205.09816 128.0 206.105469 152.0 207.080963 140.0 207.115784 156.0 208.495361 212.0 209.095871 256.0 209.138321 156.0 209.254761 164.0 210.139557 144.0 211.075394 188.0 211.1129 548.0 211.145798 380.0 213.091034 316.0 213.123947 524.0 213.155945 164.0 214.131195 144.0 214.25354 144.0 215.10289 108.0 218.110321 112.0 220.030563 112.0 220.124207 320.0 221.021225 164.0 221.128326 124.0 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543.864868 148.0 544.44989 144.0 546.041138 104.0 546.186951 324.0 546.699646 292.0 546.943481 140.0 547.197021 164.0 547.908691 104.0 548.054932 180.0 548.220093 128.0 548.692993 200.0 549.209534 28708.0 549.385803 128.0 549.785583 96.0 550.212158 9820.0 551.074524 136.0 551.135742 148.0 551.216431 2228.0 552.221985 596.0 552.934814 160.0 553.197205 240.0 553.580811 172.0 553.879578 132.0 565.176086 216.0 566.168091 96.0 567.217712 112.0 568.235596 148.0 582.178162 148.0 584.187256 140.0 586.243164 164.0 590.249695 140.0 601.214111 368.0 601.328857 144.0 602.209045 300.0 603.201477 324.0 619.856445 224.0 628.187073 116.0 634.30481 140.0 637.229309 148.0 637.919006 160.0 642.199036 144.0 658.729309 312.0 659.230408 224.0 659.733337 228.0 660.752747 208.0 670.12561 168.0 682.407532 172.0 686.762451 148.0 711.148804 168.0 718.209412 140.0 724.251587 168.0 727.015747 168.0 732.257141 384.0 742.27124 140.0 747.252014 144.0 750.596252 160.0 753.423462 164.0 758.20575 140.0 760.223816 252.0 763.607971 184.0 764.226318 224.0 765.219055 124.0 769.012878 152.0 771.188965 180.0 773.268555 148.0 774.259705 524.0 775.273438 216.0 775.741821 148.0 776.260864 136.0 790.341675 152.0 792.267639 156.0 798.914429 164.0 799.246338 140.0 804.267639 236.0 817.285034 256.0 817.694702 152.0 819.621094 100.0 820.144165 128.0 827.707703 144.0 828.748657 120.0 829.189209 108.0 829.274963 256.0 829.379944 116.0 830.0 104.0 830.165344 204.0 830.335449 40748.0 830.737366 104.0 830.802795 148.0 830.961548 148.0 831.13031 108.0 831.215088 372.0 831.337463 17420.0 831.663391 140.0 831.977417 104.0 832.341614 5440.0 832.940002 220.0 833.243408 140.0 833.339661 884.0 833.481079 144.0 833.559204 108.0 834.355896 340.0 834.564453 108.0 834.743225 112.0 835.073303 124.0 835.197449 168.0 835.436768 148.0 835.551941 136.0 835.69873 148.0 835.785278 104.0 836.155884 104.0 836.263367 108.0 836.469238 124.0 837.023193 128.0 846.299377 652.0 847.288269 212.0 848.303528 232.0 859.255371 144.0 864.276733 112.0 925.591675 148.0 1158.27356 140.0 1643.980835 200.0 1780.442139 200.0 1793.778076 160.0 1830.403687 188.0 END IONS BEGIN IONS PEPMASS=808.354 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DOCETAXEL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078972 SCANS=1813 45.63192 140.0 54.902977 224.0 56.830883 140.0 62.172268 192.0 64.546967 172.0 66.733459 152.0 69.219414 168.0 69.574226 184.0 72.227036 168.0 75.575203 256.0 76.206322 148.0 81.739784 208.0 84.051979 252.0 90.427216 140.0 91.05648 504.0 91.259987 184.0 93.068611 144.0 94.995544 208.0 95.047928 156.0 95.088676 192.0 95.778908 204.0 96.088867 140.0 96.774879 144.0 97.062912 172.0 101.56707 168.0 101.900314 152.0 103.056808 372.0 105.033684 1700.0 105.068764 204.0 105.087196 236.0 106.03891 128.0 106.064011 280.0 106.565445 144.0 107.083832 152.0 108.549057 144.0 109.034821 232.0 109.065788 156.0 109.104485 216.0 113.074287 208.0 114.368973 176.0 116.228256 160.0 118.063591 144.0 118.427193 176.0 119.04879 916.0 119.090034 296.0 119.706352 160.0 120.410744 176.0 121.064865 416.0 121.103157 292.0 123.078636 132.0 124.09005 260.0 124.88504 140.0 127.051819 160.0 127.516624 144.0 128.067856 176.0 128.762527 184.0 131.094727 172.0 132.623642 156.0 133.064209 156.0 133.080231 196.0 133.101929 136.0 133.880356 160.0 134.073868 160.0 135.041229 164.0 135.077362 148.0 136.075424 160.0 137.096985 404.0 138.649948 180.0 139.041595 164.0 139.079147 156.0 141.081421 164.0 143.085938 216.0 145.064133 224.0 145.100159 316.0 145.613602 264.0 146.102127 168.0 146.188171 156.0 147.021988 144.0 147.044312 580.0 147.080811 188.0 148.044571 148.0 148.08255 200.0 149.039108 148.0 149.06102 552.0 149.099213 472.0 150.066238 144.0 150.096481 268.0 151.077896 624.0 151.114029 140.0 153.054245 164.0 154.128479 156.0 155.083344 156.0 156.101593 168.0 156.798645 156.0 157.068939 184.0 157.100601 284.0 159.039627 164.0 159.080063 332.0 159.119965 200.0 160.085495 140.0 161.06456 220.0 161.09462 216.0 163.072922 108.0 165.055008 1712.0 166.059097 248.0 166.084778 188.0 166.163147 148.0 166.746033 184.0 167.078629 248.0 168.080719 168.0 169.067108 248.0 169.100845 288.0 170.101257 188.0 171.080811 316.0 171.119675 492.0 172.421967 156.0 173.095886 428.0 173.129166 160.0 173.149261 180.0 174.093369 140.0 175.074341 436.0 175.828247 160.0 177.056168 332.0 177.092072 212.0 178.075409 140.0 178.129135 168.0 179.069672 428.0 179.08667 340.0 179.86528 196.0 180.064743 204.0 181.099762 292.0 182.08136 8356.0 183.08255 716.0 183.116913 532.0 183.675583 156.0 184.079025 312.0 185.097656 272.0 185.136948 132.0 187.077423 564.0 187.107681 192.0 189.089447 500.0 189.126358 300.0 190.091049 212.0 190.129471 184.0 191.10144 144.0 192.085968 260.0 193.097626 196.0 194.10788 128.0 194.659622 164.0 195.064682 136.0 195.114914 600.0 196.096146 180.0 197.098068 224.0 197.12999 372.0 197.695358 152.0 198.081741 168.0 199.112457 508.0 200.627716 160.0 200.921005 224.0 201.128021 284.0 201.148438 200.0 202.096329 184.0 203.067978 232.0 203.103653 248.0 204.087448 216.0 205.07811 192.0 206.016907 160.0 206.104233 328.0 207.123215 472.0 208.060547 276.0 208.124557 280.0 209.101562 148.0 209.130447 736.0 210.106552 316.0 211.111496 380.0 211.146942 300.0 212.114502 336.0 213.08638 168.0 213.122742 368.0 213.16246 140.0 214.096146 116.0 214.134064 168.0 215.107971 348.0 216.119156 176.0 217.103256 176.0 218.101883 172.0 219.116837 276.0 220.124802 240.0 220.500763 160.0 221.08078 156.0 221.134659 524.0 222.099716 164.0 222.139694 336.0 223.112671 596.0 223.142731 320.0 224.119888 136.0 225.089859 448.0 225.127777 564.0 225.163116 316.0 225.401566 176.0 225.509872 152.0 226.07132 13452.0 226.130249 212.0 227.073318 1496.0 227.098511 472.0 227.14328 484.0 228.076797 588.0 228.149597 144.0 228.33902 156.0 229.083984 164.0 229.123016 316.0 230.110641 188.0 231.102982 188.0 232.122971 200.0 233.131241 260.0 235.115372 348.0 235.15062 828.0 236.118759 104.0 236.152512 212.0 237.090317 180.0 237.123856 316.0 237.163971 168.0 238.13913 720.0 238.181137 140.0 239.10434 288.0 239.146683 1240.0 239.232788 152.0 240.118698 188.0 240.146881 276.0 241.089584 228.0 241.122086 300.0 241.154282 308.0 243.114883 212.0 245.11409 380.0 245.134735 588.0 246.115646 156.0 246.136871 144.0 247.144363 248.0 248.126038 228.0 248.171326 172.0 248.324982 220.0 249.127213 464.0 250.109421 176.0 250.134598 288.0 251.106735 124.0 251.143265 548.0 252.138367 192.0 253.118378 332.0 253.158249 1168.0 254.159576 128.0 255.086166 564.0 255.135101 140.0 255.172943 212.0 256.141754 140.0 257.114929 124.0 257.154053 296.0 258.156281 144.0 259.133759 544.0 260.134186 156.0 261.086731 152.0 261.127411 216.0 262.897217 192.0 263.061829 168.0 263.141388 1208.0 264.143341 412.0 265.121552 132.0 265.158173 600.0 266.131714 692.0 266.163422 416.0 267.107513 320.0 267.139771 624.0 268.13855 160.0 269.08725 276.0 269.118896 436.0 269.147858 416.0 270.116669 300.0 271.120941 104.0 271.163727 392.0 273.128784 148.0 274.129181 224.0 276.119873 156.0 279.136078 1160.0 280.137604 308.0 281.153717 3268.0 281.197205 224.0 282.013397 136.0 282.153015 1364.0 283.13382 328.0 283.68573 120.0 285.112976 208.0 285.146362 616.0 286.163818 176.0 287.125977 828.0 288.133728 296.0 289.127563 152.0 291.137482 556.0 292.149323 128.0 294.052094 156.0 294.127167 148.0 295.165771 188.0 297.150818 852.0 299.114594 208.0 299.16391 1020.0 299.204102 184.0 300.169708 324.0 301.059143 160.0 301.145447 332.0 303.12085 184.0 303.193604 140.0 305.158295 124.0 308.980743 164.0 309.147614 4032.0 309.2117 148.0 310.151917 1196.0 311.134125 144.0 311.162445 128.0 312.601746 140.0 317.171173 248.0 321.835754 164.0 323.165375 160.0 327.158722 3200.0 328.160736 976.0 328.226288 216.0 329.1315 128.0 329.162476 300.0 330.166687 128.0 344.756378 156.0 345.169617 1668.0 346.173492 916.0 346.217651 168.0 347.142792 148.0 347.172302 112.0 348.145264 136.0 358.166016 100.0 359.181427 296.0 363.168823 156.0 369.169678 388.0 370.159637 124.0 371.167511 148.0 379.224731 160.0 382.127563 164.0 385.205261 220.0 387.180084 680.0 388.187836 284.0 388.226776 248.0 389.141052 164.0 395.161102 156.0 403.187744 168.0 405.199341 404.0 406.194061 188.0 419.062836 144.0 419.193207 148.0 431.18927 288.0 432.187622 112.0 437.18985 152.0 446.094574 168.0 449.195038 1212.0 450.198517 376.0 467.203064 256.0 468.205505 160.0 469.173248 116.0 473.185364 124.0 489.839294 188.0 491.204926 660.0 492.205048 144.0 493.199951 116.0 493.228027 128.0 508.390778 136.0 508.532776 140.0 508.694366 144.0 508.932953 140.0 509.215576 8460.0 509.329987 108.0 509.670837 132.0 509.961334 120.0 510.220398 2364.0 510.374603 140.0 511.220917 800.0 512.221802 124.0 527.227539 4512.0 527.82019 124.0 528.229553 2464.0 529.237244 724.0 530.238281 232.0 568.273315 164.0 612.258606 176.0 672.311951 168.0 690.286499 272.0 691.304199 264.0 708.287292 220.0 716.256165 140.0 732.252075 144.0 735.28302 144.0 752.262329 108.0 808.353149 440.0 809.383362 216.0 810.356384 196.0 1312.785767 140.0 1421.862061 188.0 1538.684937 172.0 1565.052368 160.0 1656.367065 204.0 1685.598877 176.0 1756.930176 176.0 1804.998291 168.0 1838.365479 252.0 1929.401001 156.0 1960.587524 152.0 1994.556519 164.0 1997.526489 148.0 END IONS BEGIN IONS PEPMASS=303.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Methyltestosterone aka "(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078973 SCANS=1520 45.260323 164.0 45.563442 152.0 45.68309 148.0 45.767883 172.0 45.929604 156.0 46.86367 180.0 47.030045 156.0 47.594078 140.0 47.866337 172.0 48.715553 148.0 48.804501 148.0 48.85318 192.0 49.386036 164.0 50.671299 144.0 51.360767 148.0 52.110912 156.0 52.185654 188.0 52.430363 156.0 53.091042 172.0 53.951576 168.0 53.963272 148.0 55.136314 180.0 55.616188 156.0 55.675575 144.0 56.251789 204.0 57.191639 196.0 57.686401 228.0 58.110447 204.0 58.283539 148.0 58.32457 140.0 58.773682 196.0 58.821148 140.0 58.94791 140.0 59.240143 232.0 59.795982 172.0 60.108822 188.0 60.229244 256.0 60.761765 184.0 60.932545 144.0 61.454117 148.0 61.478161 168.0 61.536839 144.0 61.610245 200.0 62.532261 144.0 63.568989 152.0 63.694412 140.0 64.131981 168.0 64.796204 200.0 65.268631 216.0 65.522934 172.0 65.714798 168.0 65.78096 168.0 66.130943 164.0 66.525612 144.0 66.740807 176.0 67.084496 132.0 67.150436 140.0 67.620979 156.0 67.81424 144.0 67.825714 244.0 68.324928 152.0 68.684044 156.0 68.735191 204.0 68.768196 176.0 69.120201 168.0 69.214554 192.0 69.338791 152.0 69.438271 252.0 69.868484 156.0 69.895111 180.0 70.181602 188.0 70.640877 140.0 70.756348 176.0 71.348564 176.0 71.838013 164.0 72.793205 216.0 73.231979 152.0 75.210678 148.0 76.215126 148.0 77.630798 160.0 77.771156 232.0 77.78344 140.0 78.164818 240.0 78.3955 144.0 78.411362 176.0 78.434273 184.0 79.293266 192.0 80.183678 156.0 80.231804 160.0 80.73175 176.0 81.517426 160.0 81.747368 108.0 83.378319 160.0 83.543785 192.0 83.815063 144.0 83.966362 144.0 84.320549 168.0 85.492439 148.0 86.032486 152.0 86.416901 208.0 86.433556 168.0 87.242203 172.0 87.450531 156.0 87.493347 168.0 87.851151 148.0 88.097572 212.0 88.213432 152.0 88.700127 156.0 88.852219 156.0 89.947052 184.0 90.028442 140.0 90.387604 168.0 91.053505 240.0 91.355217 164.0 92.910271 236.0 93.069923 176.0 93.132942 188.0 93.146385 156.0 93.723541 164.0 94.04174 160.0 94.076485 236.0 94.120888 168.0 94.414619 176.0 95.050003 148.0 95.085968 1472.0 95.685577 184.0 96.088921 180.0 96.530441 152.0 97.065346 10756.0 97.148544 116.0 97.219597 180.0 97.261208 164.0 97.306358 200.0 97.553886 140.0 97.764343 180.0 97.799767 148.0 98.048958 100.0 98.069313 816.0 98.237213 140.0 98.539268 152.0 99.077614 144.0 99.59462 124.0 100.003525 120.0 100.052498 200.0 100.306786 148.0 100.594734 216.0 102.006973 176.0 102.206078 152.0 102.600838 164.0 102.885292 248.0 103.055496 264.0 103.649818 192.0 104.053436 140.0 104.732643 200.0 105.069679 796.0 105.879135 104.0 106.075127 160.0 106.101776 192.0 106.395142 220.0 107.050034 336.0 107.085411 1964.0 107.801926 168.0 107.894936 156.0 108.088058 144.0 108.406181 404.0 109.018364 144.0 109.065445 18068.0 109.100891 1256.0 109.13623 148.0 109.796959 156.0 110.067833 1064.0 110.104027 176.0 110.697655 172.0 111.083374 200.0 111.169312 176.0 111.366661 256.0 112.569199 156.0 115.350349 148.0 117.070274 248.0 117.196007 184.0 117.292801 232.0 117.325325 196.0 117.847832 192.0 118.342911 156.0 118.464188 148.0 119.058487 172.0 119.085144 1928.0 119.364891 148.0 119.636856 168.0 119.706528 264.0 120.088898 256.0 120.242813 152.0 120.797173 196.0 121.065788 716.0 121.100761 2216.0 121.283913 176.0 121.338715 140.0 122.065109 276.0 122.112167 192.0 122.463814 156.0 122.882652 252.0 122.920158 196.0 123.081421 3280.0 123.122002 184.0 123.760048 160.0 124.087059 564.0 124.676239 140.0 125.760864 160.0 126.673927 116.0 126.877083 144.0 127.287674 180.0 127.674194 196.0 128.061295 280.0 128.606934 148.0 128.656586 164.0 129.066849 588.0 129.529465 144.0 130.293961 140.0 131.021957 192.0 131.084503 868.0 132.089355 340.0 132.287109 148.0 132.649048 216.0 133.100815 2516.0 133.887466 140.0 134.107849 232.0 134.604645 172.0 134.627747 176.0 134.988235 180.0 135.079315 456.0 135.117996 1360.0 136.119431 120.0 136.304871 140.0 136.34903 188.0 136.46991 192.0 137.09816 488.0 137.133362 792.0 137.357193 184.0 137.744675 164.0 138.097626 168.0 138.451019 156.0 139.109879 144.0 139.972717 144.0 141.069778 188.0 141.941071 192.0 142.07991 164.0 143.086487 1052.0 143.257767 216.0 143.620087 156.0 144.097931 140.0 144.506348 140.0 144.707397 156.0 145.101501 820.0 145.332962 176.0 145.743546 160.0 145.892548 212.0 146.057266 108.0 146.105209 380.0 146.52066 168.0 146.56163 160.0 147.081802 284.0 147.117828 1620.0 147.831757 172.0 148.121521 308.0 148.9543 176.0 149.096985 1084.0 149.132675 1764.0 149.967438 180.0 150.097839 272.0 150.134735 332.0 151.148743 152.0 152.12149 144.0 152.443237 176.0 152.507126 148.0 152.780075 204.0 153.124893 156.0 154.793396 180.0 155.087494 200.0 155.165756 144.0 155.376572 148.0 155.659515 164.0 156.090607 164.0 157.102631 1052.0 157.967407 164.0 158.109619 340.0 159.080032 188.0 159.117493 2792.0 159.321564 304.0 160.294815 156.0 160.665436 180.0 161.0961 684.0 161.133347 2312.0 161.2267 240.0 161.691315 164.0 161.893631 232.0 162.102066 144.0 162.137695 712.0 162.722992 144.0 162.789017 164.0 163.113068 708.0 163.14769 1984.0 163.966873 308.0 164.112167 248.0 164.448898 176.0 164.801315 184.0 164.903534 188.0 165.12645 144.0 165.687439 148.0 165.863358 160.0 166.694885 140.0 166.800262 144.0 168.09314 172.0 168.506256 152.0 168.638046 164.0 169.104248 424.0 169.323669 144.0 169.829056 184.0 169.899094 308.0 170.110138 336.0 170.81871 228.0 170.892975 116.0 171.117355 1424.0 171.236282 148.0 172.127441 384.0 172.618286 224.0 173.100128 200.0 173.133087 748.0 173.972855 144.0 174.137512 300.0 174.582428 184.0 174.616608 152.0 175.074539 164.0 175.112503 1040.0 175.149673 1832.0 176.149231 380.0 176.922806 220.0 177.126343 2360.0 177.164001 2660.0 177.341339 172.0 177.847244 124.0 178.130661 388.0 178.16748 460.0 178.611389 172.0 178.913879 184.0 179.143845 232.0 180.322281 196.0 180.693954 164.0 181.049957 168.0 181.473343 156.0 181.880386 180.0 182.028763 196.0 182.104691 148.0 182.195282 140.0 182.550812 176.0 183.037125 208.0 183.118988 312.0 183.166397 148.0 183.93219 144.0 184.127472 148.0 184.507584 188.0 185.134033 1556.0 185.699036 140.0 186.137177 384.0 187.147202 1960.0 187.831482 160.0 188.006088 240.0 188.152496 316.0 188.724503 168.0 189.126709 372.0 189.16423 6260.0 190.129745 172.0 190.169601 972.0 190.209351 140.0 190.349365 188.0 190.412521 156.0 190.714752 160.0 191.143555 608.0 191.865387 144.0 192.143936 184.0 193.087616 176.0 193.268417 172.0 193.290558 152.0 194.460037 216.0 195.161926 168.0 195.249054 184.0 196.190186 152.0 196.382584 188.0 197.094452 192.0 197.135544 372.0 197.740433 204.0 198.040009 240.0 198.132507 224.0 199.150864 916.0 201.129074 344.0 201.165588 1664.0 201.384842 188.0 202.170303 160.0 202.206985 140.0 203.142273 524.0 203.178802 2448.0 204.096283 176.0 204.181595 360.0 204.665344 176.0 204.688126 156.0 205.794449 200.0 206.334427 144.0 206.448792 168.0 206.758911 320.0 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238.160828 176.0 238.393478 140.0 239.143875 160.0 239.17691 876.0 239.316269 164.0 240.185318 156.0 241.164108 188.0 241.193695 784.0 241.813614 160.0 241.915756 188.0 242.200089 236.0 242.665482 192.0 242.910477 152.0 243.090424 148.0 243.173721 1076.0 243.210541 488.0 244.182358 152.0 244.239944 148.0 244.345703 148.0 245.190979 2924.0 246.19632 1120.0 246.337753 176.0 246.834686 144.0 247.202271 144.0 247.267746 148.0 247.36969 144.0 248.162292 144.0 248.428864 168.0 249.053528 164.0 250.440613 176.0 252.191696 540.0 252.631271 168.0 253.16301 156.0 253.489288 152.0 254.901367 164.0 255.1763 248.0 255.247849 148.0 255.565918 140.0 256.037048 140.0 256.145325 188.0 257.188385 96.0 257.224457 584.0 258.229767 188.0 258.691986 148.0 258.994537 168.0 259.507294 140.0 261.63736 152.0 262.307404 208.0 263.352844 232.0 263.448273 132.0 264.332397 188.0 265.122528 252.0 265.196808 184.0 267.212128 7388.0 267.376343 164.0 267.467468 192.0 267.549957 120.0 268.215149 2048.0 268.852631 152.0 269.207825 148.0 269.221527 184.0 270.199463 280.0 270.801453 136.0 271.387726 172.0 272.602234 140.0 272.960541 160.0 273.457306 156.0 273.644928 148.0 273.941315 152.0 275.369537 176.0 277.79245 144.0 278.476227 164.0 278.54599 156.0 278.702118 160.0 279.686493 160.0 279.926208 140.0 280.325928 152.0 281.503479 172.0 281.730591 152.0 283.28949 196.0 283.581024 144.0 283.74765 156.0 284.211456 204.0 284.429596 160.0 284.711639 160.0 284.916534 172.0 285.089752 180.0 285.171051 152.0 285.221954 20328.0 286.007812 128.0 286.164795 180.0 286.224579 4472.0 286.887939 224.0 286.926697 144.0 286.993103 184.0 287.230164 476.0 287.377594 152.0 287.870422 152.0 288.21347 196.0 288.251434 192.0 288.982483 248.0 289.229523 144.0 289.784821 164.0 290.955597 108.0 291.583344 144.0 291.969635 168.0 293.782959 144.0 294.691101 172.0 295.58197 124.0 295.658783 208.0 296.820068 156.0 297.193939 168.0 297.705414 176.0 299.036316 192.0 299.328491 188.0 299.672943 148.0 300.757935 152.0 301.156372 140.0 301.214111 156.0 301.340881 136.0 301.786591 244.0 301.888947 156.0 301.940826 152.0 301.966461 224.0 302.003571 172.0 302.028503 128.0 302.086884 136.0 302.117157 176.0 302.200806 224.0 302.271942 140.0 302.337006 232.0 302.373932 100.0 302.428802 200.0 302.461182 192.0 302.496826 236.0 302.530396 140.0 302.667542 152.0 302.701294 140.0 302.755981 144.0 302.777802 104.0 302.810638 176.0 302.860199 236.0 302.918793 204.0 302.999725 288.0 303.028412 280.0 303.067566 396.0 303.094147 276.0 303.131287 652.0 303.170441 704.0 303.234497 183948.0 303.337433 188.0 303.434204 184.0 303.476013 260.0 303.514191 324.0 303.556458 276.0 303.615692 416.0 303.652008 148.0 303.698914 256.0 303.751984 280.0 303.804474 5244.0 303.849762 340.0 303.87915 240.0 303.94223 216.0 304.031219 144.0 304.057556 212.0 304.107422 212.0 304.130249 212.0 304.182068 124.0 304.236755 61444.0 304.438843 140.0 304.55304 104.0 304.61142 148.0 304.673676 188.0 304.738922 104.0 304.799225 132.0 304.982086 188.0 305.025757 140.0 305.065186 100.0 305.151154 124.0 305.176056 220.0 305.23938 7268.0 305.366089 160.0 305.825012 236.0 305.864197 180.0 305.919617 200.0 305.969177 208.0 306.033783 320.0 306.08136 112.0 306.148773 220.0 306.240295 876.0 306.313812 208.0 306.37915 424.0 306.434235 172.0 306.559021 236.0 306.585907 140.0 306.664825 132.0 306.946472 160.0 307.02536 284.0 307.373138 104.0 307.709076 148.0 308.311005 180.0 308.46875 96.0 308.578918 124.0 316.719055 152.0 318.424774 140.0 321.111145 144.0 321.240417 276.0 344.259277 400.0 351.814087 140.0 408.408447 140.0 414.905792 140.0 427.634399 144.0 428.09549 148.0 460.628601 116.0 634.536377 180.0 1053.814575 248.0 1249.525269 232.0 1296.383057 148.0 1303.630981 144.0 1306.701294 156.0 1310.553101 204.0 1317.168579 152.0 1319.293091 180.0 1320.999756 196.0 1322.414917 196.0 1346.819214 188.0 1358.384521 236.0 1387.002563 160.0 1389.69458 228.0 1400.674805 140.0 1406.169922 244.0 1408.021484 272.0 1445.232056 188.0 1452.466919 252.0 1469.744141 192.0 1503.477905 164.0 1508.33606 184.0 1512.025391 224.0 1517.843018 160.0 1521.722534 156.0 1531.411865 160.0 1533.016724 188.0 1534.981201 168.0 1549.331177 152.0 1549.699341 228.0 1578.666382 148.0 1588.209717 176.0 1595.507446 208.0 1596.199097 264.0 1603.594849 140.0 1622.002441 184.0 1626.189331 168.0 1626.662964 140.0 1633.967896 184.0 1636.350098 160.0 1650.599243 180.0 1653.786621 184.0 1655.762085 180.0 1676.535278 180.0 1689.967651 196.0 1696.347412 148.0 1706.790527 172.0 1717.851196 172.0 1722.630859 144.0 1725.597656 184.0 1728.914551 172.0 1732.143677 140.0 1739.955322 164.0 1740.860352 208.0 1741.839478 176.0 1758.827026 168.0 1764.315186 152.0 1766.506226 164.0 1767.292603 180.0 1790.317871 172.0 1791.901489 184.0 1804.764282 148.0 1806.421875 220.0 1806.751709 260.0 1813.687012 160.0 1817.79187 156.0 1822.759399 188.0 1823.473267 140.0 1831.462524 148.0 1832.706299 184.0 1844.620117 144.0 1863.834717 148.0 1865.983521 172.0 1868.864746 168.0 1872.084106 276.0 1875.80603 188.0 1877.349365 176.0 1882.052246 156.0 1882.872559 168.0 1885.706299 160.0 1893.804688 188.0 1903.665405 164.0 1908.496582 192.0 1917.262451 168.0 1918.700562 164.0 1933.453613 196.0 1967.461548 176.0 1976.13147 156.0 1981.735962 180.0 1981.859985 184.0 1984.359375 152.0 1999.30896 148.0 2000.403687 184.0 END IONS BEGIN IONS PEPMASS=314.094 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=FLUBENDAZOLE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078974 SCANS=1246 105.927528 224.0 113.040535 164.0 115.014931 172.0 123.026909 528.0 132.065094 140.0 136.228134 208.0 137.8591 216.0 138.624313 200.0 140.00676 192.0 140.788559 152.0 155.059097 144.0 155.401291 140.0 159.969833 196.0 165.013367 200.0 166.006836 152.0 167.018738 280.0 168.019226 236.0 168.720673 168.0 172.093933 168.0 173.983261 160.0 174.953323 180.0 191.069183 108.0 192.070389 128.0 202.376724 148.0 204.074341 112.0 205.079056 400.0 206.079803 472.0 207.086899 144.0 208.040283 148.0 209.05722 160.0 210.047455 144.0 214.154709 224.0 216.062302 124.0 216.400345 148.0 217.066635 140.0 217.097733 224.0 220.096436 152.0 220.835068 140.0 227.023788 316.0 229.042282 124.0 230.04982 420.0 231.093353 164.0 232.023148 144.0 232.098938 192.0 232.157684 172.0 233.084183 272.0 233.75441 140.0 234.097504 144.0 235.134903 264.0 237.082993 152.0 239.140686 200.0 241.041824 172.0 242.044601 304.0 243.046646 504.0 244.053864 804.0 245.064774 156.0 246.059692 156.0 246.109329 272.0 247.105637 256.0 253.041382 140.0 254.035522 736.0 255.046402 312.0 257.082855 160.0 258.06778 308.0 258.815063 256.0 262.071991 232.0 266.004608 188.0 267.06781 156.0 270.107269 144.0 270.706055 188.0 273.045898 208.0 274.121582 268.0 275.119598 1080.0 275.729523 160.0 276.129608 192.0 276.314789 208.0 282.06662 4372.0 283.069916 1016.0 284.022522 144.0 284.072052 2156.0 285.079865 352.0 285.218811 228.0 290.564514 204.0 295.272064 212.0 297.691528 172.0 298.138092 148.0 299.032288 144.0 310.094757 128.0 310.811584 112.0 311.088226 988.0 312.021698 160.0 312.090668 9464.0 312.316406 204.0 312.626678 188.0 313.092926 792.0 314.014343 140.0 314.095459 6292.0 314.338837 184.0 315.093811 1068.0 315.225037 120.0 315.301056 128.0 316.093506 264.0 316.233521 156.0 317.25531 144.0 591.919678 148.0 1916.337769 156.0 1959.44397 180.0 END IONS BEGIN IONS PEPMASS=391.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=PICEID [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078975 SCANS=1064 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200.0 324.483368 168.0 337.105286 192.0 339.125458 156.0 374.965576 140.0 379.32547 320.0 384.123962 220.0 388.080292 176.0 388.19931 140.0 389.103424 196.0 389.164581 156.0 390.248993 160.0 392.0802 212.0 392.122742 152.0 392.256744 144.0 393.120819 152.0 405.115295 180.0 623.061646 168.0 1315.823364 212.0 1462.88269 184.0 1805.480225 180.0 END IONS BEGIN IONS PEPMASS=322.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078976 SCANS=1157 45.576843 152.0 45.753036 140.0 45.894505 156.0 46.873173 156.0 48.120003 160.0 48.684959 168.0 49.621258 204.0 50.154045 160.0 50.186298 164.0 51.185432 172.0 51.340267 104.0 51.707924 164.0 51.941471 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122.032364 900.0 122.060158 352.0 122.551834 196.0 123.039589 180.0 123.081345 808.0 123.201752 144.0 124.116745 200.0 124.762825 176.0 127.462784 148.0 127.860817 172.0 128.119873 160.0 129.067688 172.0 129.359543 192.0 129.969193 188.0 130.016846 140.0 130.926193 152.0 131.356964 168.0 133.358841 144.0 134.011749 200.0 134.46373 196.0 135.080566 116.0 135.189377 148.0 135.434799 196.0 136.314072 164.0 137.942749 188.0 138.378326 144.0 138.549286 140.0 138.774277 140.0 139.03891 5388.0 139.086502 3180.0 139.276489 156.0 139.386902 148.0 140.041595 580.0 140.091278 560.0 140.394424 204.0 140.53595 140.0 141.046539 332.0 141.090973 192.0 141.299088 168.0 141.829529 152.0 142.166306 144.0 142.646088 168.0 142.70314 156.0 143.479279 204.0 144.056793 204.0 145.059448 164.0 145.292191 144.0 145.436035 168.0 145.594498 184.0 147.007614 240.0 147.447128 192.0 147.626328 128.0 148.286942 168.0 148.687103 148.0 149.905472 148.0 150.852448 160.0 151.667572 144.0 151.696991 192.0 151.961853 140.0 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179.070007 200.0 179.705276 148.0 180.462677 132.0 180.743134 188.0 181.792007 120.0 182.31337 144.0 182.402069 152.0 182.687103 144.0 182.770508 168.0 182.988525 220.0 183.554352 196.0 183.582123 120.0 183.659515 208.0 184.320938 144.0 184.350662 176.0 184.832001 196.0 185.101013 168.0 185.750427 164.0 185.926773 176.0 186.671112 144.0 187.136398 196.0 188.281677 140.0 188.311722 176.0 189.331833 176.0 189.561951 176.0 189.751068 144.0 190.266846 140.0 190.475555 160.0 190.753082 140.0 190.871307 156.0 190.912552 248.0 191.02211 168.0 191.109573 204.0 192.263397 228.0 193.08017 244.0 193.515762 168.0 194.097183 184.0 194.426575 204.0 195.379623 156.0 195.490921 148.0 195.518753 204.0 195.891846 148.0 196.125916 160.0 196.588882 140.0 197.371017 152.0 197.874649 172.0 198.847336 140.0 199.324738 188.0 199.64238 172.0 200.30191 144.0 200.481293 168.0 202.082321 288.0 202.291748 152.0 202.804443 196.0 202.940506 180.0 203.19577 184.0 203.723801 144.0 203.914185 212.0 204.252533 160.0 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235.099335 336.0 235.653214 200.0 236.752075 144.0 236.948105 184.0 237.99704 188.0 239.248352 140.0 239.334564 180.0 240.527634 204.0 240.552338 152.0 240.699066 148.0 241.596161 112.0 242.070374 152.0 242.364639 224.0 242.454514 172.0 245.158188 144.0 245.348328 196.0 245.388855 144.0 246.33078 188.0 246.659424 156.0 247.075333 160.0 247.310013 176.0 247.579269 140.0 249.584427 152.0 250.078339 188.0 250.89418 148.0 251.189026 136.0 251.449753 148.0 251.512451 144.0 252.124847 196.0 252.548828 164.0 253.546127 140.0 254.761368 180.0 254.875748 152.0 255.947678 144.0 256.718811 152.0 256.906982 148.0 257.181427 160.0 258.27417 208.0 258.546112 244.0 259.107483 2084.0 259.686646 164.0 260.11145 500.0 260.299622 156.0 260.349426 140.0 261.11908 192.0 261.480835 172.0 262.868378 160.0 263.124176 416.0 264.133423 284.0 265.440002 144.0 265.582703 140.0 267.822174 156.0 268.128448 184.0 269.234375 144.0 269.433624 140.0 269.770233 200.0 270.129944 188.0 270.581543 144.0 272.536316 140.0 273.197144 192.0 274.204712 160.0 274.339844 148.0 274.659698 196.0 275.798859 160.0 276.06012 132.0 276.116425 152.0 276.314728 176.0 276.612549 200.0 277.023163 160.0 277.076172 180.0 277.118317 1964.0 277.964752 220.0 278.126038 628.0 278.545013 176.0 279.25705 224.0 280.15509 1780.0 281.01593 144.0 281.065979 156.0 281.157959 480.0 281.353424 160.0 281.590088 224.0 281.76712 144.0 282.114685 148.0 282.62973 184.0 283.383087 160.0 283.557312 156.0 283.946228 148.0 284.342102 164.0 285.813995 244.0 287.190308 204.0 288.113373 232.0 288.704895 168.0 289.151459 196.0 289.594971 144.0 290.106628 160.0 290.130341 140.0 291.45874 172.0 291.838074 228.0 291.977509 144.0 292.889648 240.0 293.001068 204.0 293.453552 132.0 293.567871 188.0 294.145172 6732.0 294.219543 244.0 294.321991 140.0 295.149597 828.0 295.214325 140.0 295.354065 152.0 296.149292 160.0 296.20639 176.0 296.720398 200.0 296.761566 148.0 297.784149 196.0 297.945618 140.0 298.113953 212.0 298.447174 124.0 298.794769 188.0 299.4729 204.0 299.876007 168.0 300.408417 128.0 301.684723 164.0 302.352295 168.0 302.442261 208.0 302.483795 164.0 305.149719 636.0 305.801971 148.0 305.923889 184.0 306.150116 144.0 306.449768 164.0 306.686737 172.0 306.87204 152.0 307.049347 172.0 307.647705 108.0 307.85199 152.0 307.977722 152.0 308.225769 148.0 308.65921 192.0 308.942505 140.0 309.01947 164.0 309.28891 140.0 309.957825 148.0 310.329376 172.0 311.455841 160.0 311.888031 144.0 312.257202 164.0 314.116943 144.0 314.19455 176.0 316.027832 120.0 316.215729 144.0 317.067139 200.0 317.154327 196.0 317.934601 192.0 318.005554 204.0 318.317963 212.0 318.585327 148.0 318.641205 180.0 318.88504 128.0 319.032104 176.0 319.138916 104.0 319.191162 148.0 319.268494 108.0 319.320129 196.0 319.400787 204.0 319.659943 108.0 319.690704 168.0 319.938416 100.0 320.045959 124.0 320.135101 140.0 320.176758 232.0 320.205597 192.0 320.263184 108.0 320.465485 108.0 320.479889 164.0 320.747894 180.0 320.779968 100.0 320.830261 156.0 320.870026 144.0 320.965973 156.0 321.022614 452.0 321.063354 288.0 321.092255 260.0 321.144806 116.0 321.285034 176.0 321.328918 224.0 321.393402 236.0 321.45105 204.0 321.488251 212.0 321.512878 192.0 321.543274 216.0 321.586639 188.0 321.646515 236.0 321.712219 388.0 321.737427 264.0 321.795013 336.0 321.84024 364.0 321.877747 160.0 321.927826 308.0 321.938843 228.0 321.957062 140.0 321.963379 220.0 322.004059 392.0 322.031982 292.0 322.069 664.0 322.178833 199920.0 322.283447 108.0 322.308746 156.0 322.359375 216.0 322.423676 216.0 322.513519 928.0 322.567444 300.0 322.615784 264.0 322.663818 120.0 322.724182 452.0 322.768616 8228.0 322.807709 384.0 322.850891 332.0 322.897797 184.0 322.944611 140.0 322.980499 132.0 323.014893 112.0 323.038513 292.0 323.082458 616.0 323.12146 300.0 323.180634 85448.0 323.358185 96.0 323.424744 112.0 323.537415 272.0 323.618713 208.0 323.627655 220.0 323.657654 184.0 323.697845 304.0 323.736572 196.0 323.872833 116.0 323.912262 192.0 324.008087 112.0 324.055328 204.0 324.182831 9472.0 324.303833 108.0 324.380737 152.0 324.442993 136.0 324.474915 272.0 324.509155 104.0 324.552765 204.0 324.664124 100.0 324.706421 132.0 324.736359 208.0 324.83606 144.0 324.893951 284.0 325.00592 360.0 325.031647 164.0 325.069 272.0 325.124481 200.0 325.186005 760.0 325.259338 116.0 325.344513 232.0 325.380127 256.0 325.437347 264.0 325.477173 148.0 325.511292 168.0 325.708069 108.0 325.764771 144.0 325.951263 124.0 325.978027 108.0 326.177582 124.0 326.240784 104.0 326.285858 144.0 326.330688 112.0 326.385223 172.0 326.548126 124.0 327.993408 100.0 328.437317 124.0 329.364441 100.0 329.489746 112.0 333.811462 164.0 334.388641 156.0 338.524902 156.0 339.790497 124.0 341.974457 104.0 384.213959 148.0 498.847412 100.0 819.215576 140.0 1140.333252 164.0 1301.992065 152.0 1307.24707 152.0 1331.341553 168.0 1335.687744 176.0 1348.732544 184.0 1349.609741 144.0 1356.234985 188.0 1412.205688 160.0 1418.502808 152.0 1426.963379 184.0 1499.181274 160.0 1538.943726 156.0 1561.4729 164.0 1571.78479 212.0 1591.43042 192.0 1591.914795 240.0 1594.687378 144.0 1615.546997 228.0 1627.673218 188.0 1636.638672 236.0 1649.58728 168.0 1649.886353 148.0 1653.19458 148.0 1666.85022 140.0 1670.134644 160.0 1680.562134 180.0 1685.314087 160.0 1689.966431 168.0 1737.970337 188.0 1747.716797 164.0 1763.511353 232.0 1766.739014 152.0 1786.192383 140.0 1827.970459 216.0 1849.143433 196.0 1852.782593 140.0 1909.34729 144.0 1931.326172 160.0 1965.818237 204.0 1967.380493 176.0 1977.607788 204.0 1981.628052 244.0 1981.690063 160.0 1985.661377 252.0 1989.414673 184.0 1993.998047 160.0 END IONS BEGIN IONS PEPMASS=194.081 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ACTARIT [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)Nc1ccc(CC(=O)O)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078977 SCANS=1036 45.167953 180.0 45.683064 148.0 45.945763 184.0 46.192982 156.0 46.573879 176.0 47.118778 180.0 47.658787 272.0 48.833675 168.0 48.911594 216.0 49.680168 152.0 51.250965 164.0 51.712227 176.0 52.044811 140.0 52.169807 172.0 52.329498 164.0 52.630844 156.0 53.096813 192.0 53.583771 160.0 53.999798 176.0 54.932522 184.0 55.540482 144.0 55.977425 212.0 59.829811 252.0 59.871387 192.0 61.466564 168.0 61.539925 148.0 62.188019 172.0 63.532459 168.0 63.745216 140.0 64.033165 148.0 64.889671 200.0 65.009972 160.0 65.479408 196.0 66.071808 140.0 66.092842 180.0 67.996254 144.0 68.333115 164.0 68.637825 156.0 69.653999 204.0 71.661568 160.0 72.103676 204.0 72.693008 292.0 73.145096 160.0 76.890747 196.0 77.741272 148.0 77.906319 148.0 78.280945 232.0 78.645889 192.0 79.33931 164.0 80.055359 144.0 81.436035 188.0 81.734459 164.0 82.064072 264.0 82.596817 152.0 83.509171 156.0 83.990028 180.0 84.388138 152.0 84.746872 180.0 85.10453 140.0 87.301643 188.0 87.789551 152.0 87.989204 152.0 89.53241 152.0 90.538994 156.0 90.769516 216.0 91.751274 144.0 92.777893 140.0 93.388519 192.0 94.043961 180.0 97.986786 224.0 98.367393 160.0 98.663719 192.0 98.96048 140.0 101.641396 180.0 102.826698 160.0 103.238823 172.0 103.422935 168.0 103.945801 228.0 104.676056 180.0 105.052605 196.0 105.252617 160.0 105.710503 168.0 105.72892 204.0 105.8927 208.0 106.004898 204.0 106.065788 36872.0 106.17659 108.0 106.22802 108.0 106.268997 116.0 106.295639 184.0 106.407318 104.0 106.97068 140.0 107.050079 664.0 107.069115 4016.0 107.149849 152.0 107.218437 152.0 107.626282 156.0 107.711082 136.0 107.836998 156.0 107.884964 116.0 108.054123 184.0 108.239365 144.0 111.320801 148.0 113.286125 164.0 113.945045 196.0 116.767555 168.0 116.786919 176.0 117.07962 152.0 119.177887 172.0 119.432243 160.0 119.652023 156.0 120.070389 208.0 124.238747 184.0 126.973427 272.0 128.812332 204.0 130.805542 144.0 131.003662 152.0 131.637711 176.0 134.7547 200.0 134.95578 172.0 136.544235 176.0 138.854034 212.0 140.387375 176.0 141.753723 148.0 142.546295 184.0 143.00766 148.0 143.079071 148.0 144.992355 180.0 146.224411 160.0 147.352921 144.0 147.802643 192.0 147.869095 180.0 148.004959 232.0 148.076843 42200.0 148.161652 128.0 148.78833 116.0 148.948502 124.0 149.079819 4388.0 150.082138 144.0 150.224197 112.0 151.06279 120.0 151.557327 192.0 152.072052 2684.0 152.105682 180.0 153.078171 324.0 154.08017 348.0 156.457535 180.0 156.91095 208.0 157.048111 204.0 160.002548 184.0 160.400101 216.0 160.53923 188.0 160.57959 168.0 161.848175 224.0 161.979858 168.0 163.124283 216.0 166.083771 332.0 168.922379 164.0 172.973999 188.0 176.06987 456.0 177.076279 336.0 184.09407 140.0 192.102432 152.0 193.456512 140.0 194.024414 188.0 194.082687 50552.0 194.200897 140.0 194.235519 128.0 194.347839 96.0 194.940353 164.0 194.968155 144.0 195.084457 4832.0 195.12381 140.0 195.155991 132.0 195.318268 120.0 196.086792 548.0 196.450241 108.0 196.690781 96.0 197.125763 160.0 210.229202 152.0 212.088348 196.0 232.032211 156.0 232.117111 168.0 238.043152 156.0 312.880096 144.0 434.800659 160.0 1256.329956 204.0 1380.457031 200.0 1397.56958 212.0 1405.385498 184.0 1415.311646 184.0 1451.510498 192.0 1471.430054 176.0 1474.370728 180.0 1482.199097 172.0 1489.810059 232.0 1495.84668 192.0 1496.66272 160.0 1507.508179 184.0 1512.759766 140.0 1549.063843 228.0 1549.894287 188.0 1573.56897 184.0 1574.761353 152.0 1576.673218 140.0 1599.627197 140.0 1605.754517 180.0 1630.485107 208.0 1652.321045 244.0 1655.858276 164.0 1658.613159 240.0 1700.020874 200.0 1700.505005 180.0 1708.557739 176.0 1714.016479 164.0 1715.862793 188.0 1722.803223 192.0 1745.562744 160.0 1746.460938 160.0 1761.581543 192.0 1766.797974 140.0 1769.492798 180.0 1772.55835 140.0 1788.052124 144.0 1807.562988 144.0 1809.128662 148.0 1814.915283 152.0 1819.411865 148.0 1823.455078 180.0 1827.775146 176.0 1840.842651 168.0 1843.747192 236.0 1855.002441 140.0 1858.175415 164.0 1861.6604 160.0 1881.420776 140.0 1890.392456 160.0 1903.603394 144.0 1905.088623 164.0 1910.443604 148.0 1914.403809 188.0 1917.566284 164.0 1920.993042 160.0 1924.431519 168.0 1927.174072 204.0 1940.959839 140.0 1947.52417 148.0 1955.217163 172.0 1960.449463 148.0 1962.057373 256.0 1967.327881 176.0 1978.626099 188.0 1982.186646 220.0 1991.954712 176.0 1993.198608 156.0 2001.515381 184.0 2001.95166 164.0 END IONS BEGIN IONS PEPMASS=177.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="2-amino-5-phenyl-1,3-oxazol-4-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC1=NC(=O)C(O1)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078978 SCANS=1028 57.307533 164.0 63.403988 148.0 67.606171 264.0 67.902702 252.0 68.334724 140.0 69.552673 236.0 82.105507 172.0 85.960411 200.0 86.060081 224.0 87.256973 152.0 91.640686 224.0 92.657104 152.0 98.252884 172.0 99.015877 156.0 105.03495 164.0 105.087234 176.0 106.065842 10956.0 107.048485 132.0 107.069756 1000.0 107.740105 144.0 108.072685 280.0 116.045982 176.0 117.935059 148.0 124.491714 156.0 132.044495 124.0 133.052719 128.0 134.057587 196.0 148.069489 144.0 149.060715 180.0 157.997253 176.0 159.97728 140.0 160.04126 184.0 176.134583 208.0 177.066177 1276.0 178.066772 176.0 226.014236 176.0 238.030731 160.0 1405.496704 204.0 1440.331665 172.0 1479.831543 180.0 1516.934204 156.0 1527.036011 144.0 1553.719604 248.0 1671.590332 188.0 1673.853271 228.0 1701.349609 176.0 1734.909424 192.0 1832.525269 180.0 1835.082153 140.0 1837.248413 192.0 1869.232544 168.0 1883.76001 172.0 1896.271729 144.0 1903.17688 280.0 1964.96167 144.0 1980.466919 140.0 1987.133179 196.0 2000.401367 196.0 END IONS BEGIN IONS PEPMASS=256.015 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078979 SCANS=1047 45.547291 216.0 45.584911 212.0 45.964645 164.0 46.08482 188.0 47.20752 108.0 47.263702 156.0 50.170967 176.0 50.593372 176.0 51.692184 152.0 53.438171 176.0 53.471638 172.0 54.755642 172.0 55.044685 152.0 55.706726 208.0 56.12941 152.0 56.808426 200.0 57.304543 144.0 57.942116 196.0 58.180218 168.0 59.290661 188.0 59.80056 244.0 60.245567 168.0 60.612877 148.0 61.063076 184.0 61.752445 148.0 64.464462 180.0 64.740646 204.0 64.772675 180.0 64.799911 204.0 65.748634 172.0 66.875107 104.0 68.199905 176.0 68.618034 188.0 69.47139 144.0 73.80703 152.0 73.883995 200.0 74.063736 196.0 74.753906 184.0 76.749435 160.0 77.503487 220.0 77.611458 168.0 78.071526 148.0 78.110222 196.0 80.342316 156.0 80.579758 152.0 80.880188 172.0 82.092918 236.0 82.432289 140.0 82.549789 172.0 83.187546 152.0 83.251091 172.0 83.360344 140.0 83.374435 196.0 84.037445 180.0 84.528969 156.0 85.005402 176.0 86.859848 152.0 87.063766 140.0 87.444885 184.0 87.785812 140.0 88.767555 156.0 89.198059 104.0 90.043488 212.0 91.182121 220.0 91.227737 204.0 91.856148 140.0 92.563286 204.0 93.127113 192.0 94.484184 196.0 94.788162 168.0 95.148926 188.0 96.618385 144.0 97.070831 144.0 98.10305 160.0 98.691383 148.0 98.819946 144.0 99.122894 152.0 99.968826 144.0 101.340622 184.0 105.557068 160.0 106.230896 164.0 106.444344 200.0 107.570526 184.0 107.601494 176.0 107.847321 168.0 108.002388 176.0 108.192764 200.0 108.437195 248.0 108.81057 148.0 108.918556 148.0 108.962181 160.0 108.983856 152.0 109.217873 148.0 109.721809 164.0 110.981613 180.0 111.995476 156.0 114.985023 164.0 115.008499 140.0 115.029846 144.0 116.046028 168.0 116.552574 220.0 119.421349 180.0 119.937378 220.0 120.961037 120.0 121.448273 180.0 121.545105 144.0 121.806053 144.0 122.99894 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264.0 151.133713 192.0 152.014389 1996.0 152.187668 172.0 153.016037 672.0 153.321671 140.0 153.356171 140.0 153.627411 156.0 154.013657 160.0 154.442566 164.0 155.27475 220.0 156.459122 208.0 156.661728 180.0 156.960983 1912.0 157.174286 160.0 157.96019 200.0 158.065918 232.0 158.134949 164.0 158.362778 196.0 158.523117 176.0 158.653458 208.0 158.975952 2576.0 159.318481 192.0 159.972275 704.0 160.133469 196.0 160.743546 152.0 160.900024 164.0 160.973831 2088.0 161.05484 172.0 161.187958 144.0 161.655777 192.0 161.970886 488.0 162.967819 136.0 163.009903 192.0 163.136978 208.0 163.998337 288.0 164.328857 204.0 165.021927 2368.0 165.08493 164.0 165.438004 256.0 165.624939 176.0 165.712036 280.0 165.990646 132.0 166.029587 3512.0 166.235123 152.0 166.992508 152.0 167.023254 432.0 167.129318 140.0 168.028091 676.0 170.40004 212.0 170.562225 148.0 170.967667 476.0 171.008072 228.0 171.43042 160.0 171.605072 176.0 171.972641 2884.0 172.06163 140.0 172.970886 816.0 173.133682 208.0 173.399918 212.0 173.689041 184.0 173.970215 1780.0 174.967606 192.0 174.992599 144.0 175.730759 184.0 175.815201 184.0 175.982391 520.0 176.016403 272.0 176.470276 224.0 176.983582 160.0 177.002121 272.0 178.0159 520.0 178.87915 212.0 179.023605 796.0 180.027054 500.0 180.747345 152.0 180.851715 160.0 181.03714 200.0 181.186447 176.0 181.462479 188.0 181.813873 156.0 182.02327 140.0 182.043427 188.0 182.705948 168.0 183.476166 144.0 183.837601 172.0 183.971619 2416.0 184.626419 140.0 184.772491 212.0 184.975037 516.0 185.073746 168.0 185.969055 932.0 185.987137 1156.0 186.081024 292.0 186.981506 2576.0 187.512329 156.0 187.750961 228.0 187.98584 1280.0 188.979828 1864.0 189.107346 192.0 189.439758 140.0 189.901901 164.0 189.986755 136.0 191.017731 136.0 191.250961 172.0 191.65303 144.0 192.033447 168.0 192.055511 208.0 192.776093 148.0 192.894928 232.0 193.03862 512.0 193.498001 140.0 194.033707 400.0 194.085388 176.0 194.201859 160.0 194.676437 188.0 194.702942 128.0 194.959793 168.0 194.982025 180.0 195.031052 300.0 195.190445 156.0 195.969864 180.0 196.089691 164.0 196.966095 536.0 197.925049 188.0 197.955627 152.0 198.112701 216.0 198.328461 140.0 198.420975 144.0 198.964645 384.0 199.97551 208.0 199.995178 388.0 200.974762 304.0 200.996231 172.0 201.992798 136.0 202.020096 148.0 202.41066 160.0 202.535278 172.0 203.052689 152.0 203.678375 152.0 204.269608 288.0 204.744934 248.0 205.029816 328.0 206.265671 144.0 207.726044 160.0 209.041916 144.0 210.982498 6200.0 211.545242 152.0 211.980927 1924.0 212.979462 2144.0 213.011551 168.0 213.287598 192.0 213.924637 144.0 213.978653 700.0 214.329453 228.0 214.766754 176.0 214.977356 240.0 215.25412 156.0 215.829758 148.0 215.988617 264.0 216.049103 144.0 216.284729 100.0 216.546722 140.0 218.004791 148.0 218.222305 168.0 218.554657 148.0 220.040207 1652.0 220.125748 156.0 221.043076 424.0 221.148651 176.0 221.545425 220.0 222.036331 428.0 222.443954 204.0 222.73793 152.0 223.037537 144.0 223.522797 244.0 224.067673 152.0 226.310654 224.0 226.421448 224.0 226.998306 120.0 227.047806 252.0 229.00383 1620.0 229.088577 120.0 229.919937 116.0 230.005386 148.0 230.624573 172.0 230.999451 816.0 231.193161 140.0 232.005417 168.0 232.563049 212.0 232.666245 192.0 234.54924 196.0 235.058563 164.0 237.220871 160.0 238.445557 156.0 238.986176 124.0 239.994278 148.0 240.987656 168.0 241.667999 196.0 243.236115 140.0 243.658447 148.0 245.363922 164.0 245.703857 164.0 247.219284 156.0 247.980301 156.0 248.274994 204.0 249.150726 160.0 249.197845 144.0 249.219849 148.0 251.108612 180.0 251.512466 156.0 251.922974 176.0 252.447647 156.0 253.042496 200.0 253.473267 180.0 253.622208 184.0 253.931732 148.0 254.13913 100.0 254.218445 176.0 254.681717 148.0 254.767746 148.0 254.946457 144.0 255.045425 216.0 255.117798 180.0 255.141861 252.0 255.197983 180.0 255.300369 140.0 255.413177 176.0 255.514832 180.0 255.568924 172.0 255.713242 124.0 255.739944 280.0 255.769318 432.0 255.845123 112.0 255.882385 204.0 256.017059 168348.0 256.091736 156.0 256.143555 224.0 256.210449 120.0 256.234497 260.0 256.267578 120.0 256.319092 144.0 256.396057 188.0 256.49826 128.0 256.540588 1544.0 256.58429 136.0 256.662323 240.0 256.82486 192.0 256.888641 200.0 256.938019 144.0 256.967285 252.0 257.01889 17840.0 257.148529 284.0 257.173889 164.0 257.39447 208.0 257.451965 288.0 257.518738 132.0 257.552551 156.0 257.613525 128.0 257.738739 180.0 257.826843 228.0 257.880096 112.0 257.956207 176.0 258.013702 112752.0 258.196167 104.0 258.218689 160.0 258.260681 188.0 258.371246 164.0 258.42572 252.0 258.473419 264.0 258.541046 260.0 258.571503 272.0 258.635559 248.0 258.735291 128.0 258.761719 104.0 258.813171 172.0 258.844788 244.0 258.916534 136.0 258.950684 244.0 259.014984 6464.0 259.057129 256.0 259.207764 104.0 259.460327 156.0 259.561981 104.0 259.706116 108.0 260.006531 412.0 260.547455 112.0 260.59726 212.0 260.638672 112.0 260.771637 100.0 261.015503 128.0 261.061859 148.0 266.082458 152.0 269.937012 152.0 271.84021 156.0 271.941925 148.0 281.012604 168.0 291.882294 156.0 299.04599 164.0 623.171448 156.0 1066.216309 140.0 1159.548218 164.0 1326.516724 200.0 1351.958008 168.0 1495.430786 156.0 1559.507446 232.0 1619.773682 148.0 1680.276733 232.0 1730.80896 140.0 1733.617188 148.0 1755.663696 144.0 1759.026123 176.0 1804.171143 216.0 1852.637085 204.0 1885.134644 232.0 1890.23645 160.0 1914.15979 184.0 1938.268555 176.0 1961.629028 160.0 1982.204102 176.0 2002.129517 144.0 END IONS BEGIN IONS PEPMASS=267.138 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=HONOKIOL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078980 SCANS=2158 47.679165 168.0 53.027161 160.0 59.882099 156.0 66.436241 148.0 76.887169 204.0 93.842888 176.0 95.897743 164.0 119.580055 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409.343781 96.0 409.645325 200.0 409.687469 152.0 409.757416 120.0 409.892487 112.0 410.172272 116.0 410.556915 96.0 410.609192 212.0 410.679932 140.0 410.767944 156.0 410.803131 112.0 410.917908 196.0 410.970215 96.0 412.437286 152.0 413.03244 120.0 418.312622 112.0 419.517242 116.0 419.695007 152.0 420.261963 152.0 421.675537 148.0 422.549957 144.0 425.390717 144.0 446.166504 164.0 488.307739 108.0 577.142578 164.0 586.460632 140.0 627.833862 96.0 641.927307 148.0 700.67627 108.0 827.336426 148.0 1005.617188 180.0 1232.123901 144.0 1270.571045 152.0 1487.414429 144.0 1646.105591 264.0 1848.356689 148.0 1931.431641 216.0 1939.39917 156.0 1961.303345 164.0 END IONS BEGIN IONS PEPMASS=203.063 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=tosufloxacin tosilate [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC1CCN(C1)c2nc3n(cc(C(=O)O)c(=O)c3cc2F)c4ccc(F)cc4F INCHI=N/A 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314.09552 116.0 316.04953 184.0 318.046967 484.0 319.035522 664.0 320.060059 160.0 322.069061 152.0 323.05838 188.0 323.08194 188.0 324.093048 168.0 328.032349 784.0 329.028442 176.0 330.053894 328.0 332.23764 140.0 336.059723 420.0 343.088409 140.0 344.101471 148.0 346.045227 1776.0 347.04303 744.0 348.060822 496.0 349.056732 156.0 350.085419 220.0 358.070496 200.0 368.066772 264.0 370.077545 1848.0 371.085876 260.0 372.075287 176.0 373.090088 140.0 376.091248 148.0 388.091278 1292.0 389.095581 1036.0 405.118652 208.0 1561.410522 196.0 1880.022827 140.0 1933.181519 164.0 END IONS BEGIN IONS PEPMASS=445.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=HALOMETASONE MONOHYDRATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078983 SCANS=1378 47.248653 196.0 48.343933 160.0 58.831791 176.0 60.420883 180.0 75.288315 192.0 76.890732 184.0 91.054832 140.0 94.286728 172.0 97.323959 180.0 101.06031 172.0 102.540291 176.0 104.543221 152.0 105.064835 180.0 107.085152 140.0 109.628014 156.0 111.358177 140.0 117.066383 176.0 119.092285 164.0 119.728218 176.0 121.062546 184.0 121.101967 208.0 123.063538 168.0 125.065361 200.0 127.858574 172.0 129.067688 140.0 131.093201 184.0 133.066483 276.0 133.102142 276.0 134.071701 160.0 135.083054 148.0 137.035385 188.0 137.096603 300.0 138.102203 164.0 138.19577 252.0 139.027618 172.0 139.056427 144.0 139.092163 200.0 139.937302 200.0 141.062607 172.0 143.059998 156.0 143.084671 176.0 144.06636 160.0 144.085464 148.0 145.105621 312.0 147.077148 188.0 148.088272 212.0 149.077728 128.0 151.062759 140.0 151.09169 184.0 153.090744 404.0 155.024994 3344.0 155.123505 208.0 156.030594 132.0 157.026413 472.0 159.057327 160.0 160.062943 164.0 161.096451 140.0 164.09166 164.0 165.04657 168.0 165.06958 164.0 165.08992 184.0 167.085983 156.0 168.018188 172.0 169.039764 1020.0 170.045959 144.0 171.035995 188.0 171.095581 176.0 173.09906 196.0 175.08931 200.0 177.070312 164.0 178.076141 184.0 179.023163 408.0 179.086945 196.0 181.041718 280.0 181.101395 184.0 183.037628 240.0 183.075165 232.0 183.109634 160.0 184.085953 160.0 185.053955 184.0 187.068359 176.0 189.088181 140.0 189.106583 288.0 191.019821 140.0 191.10701 348.0 192.022415 156.0 193.038528 264.0 193.10231 148.0 195.015366 160.0 195.063599 184.0 195.09848 160.0 196.08667 188.0 197.098618 132.0 199.092743 272.0 201.096039 172.0 203.099335 200.0 205.024124 164.0 205.103317 132.0 208.05101 204.0 208.121964 128.0 209.050552 152.0 209.098953 328.0 211.090607 212.0 215.088242 152.0 215.113983 188.0 216.046188 184.0 217.046326 140.0 217.121841 152.0 221.034958 188.0 221.099457 316.0 222.09874 100.0 223.032349 312.0 223.109909 204.0 224.118591 296.0 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283.089569 316.0 285.077728 176.0 287.084686 1800.0 287.961395 176.0 288.089966 252.0 288.149689 276.0 289.086945 236.0 290.805389 164.0 291.100555 144.0 292.109039 256.0 293.093689 180.0 293.153137 120.0 295.08786 212.0 299.119354 200.0 299.166443 144.0 301.073181 340.0 301.134735 156.0 303.079498 148.0 304.738007 196.0 307.091064 1560.0 308.088562 264.0 309.092346 356.0 310.106842 420.0 311.06842 128.0 311.118958 644.0 312.108978 304.0 313.091309 148.0 313.117157 372.0 315.097046 184.0 315.135101 168.0 316.145111 96.0 317.090546 152.0 317.133087 216.0 319.113892 172.0 321.096588 172.0 321.157959 192.0 323.12088 204.0 323.701782 176.0 324.121826 208.0 326.124115 168.0 327.106079 264.0 327.151642 168.0 328.115997 256.0 329.073059 136.0 329.12851 428.0 330.126038 308.0 331.129425 660.0 332.119659 140.0 333.113892 148.0 333.142914 220.0 335.101532 156.0 337.106873 180.0 339.116425 140.0 341.124054 232.0 342.130493 268.0 343.129089 536.0 344.127655 184.0 345.119873 136.0 347.120697 276.0 349.136108 492.0 349.815704 148.0 350.131592 316.0 351.093689 152.0 351.130157 244.0 353.105438 400.0 359.119965 128.0 361.133118 112.0 363.144958 212.0 365.102753 128.0 365.12735 156.0 366.14267 176.0 367.132599 272.0 368.70636 168.0 369.127594 528.0 370.126801 168.0 370.560303 104.0 371.124817 668.0 372.127472 140.0 372.91452 144.0 376.501343 204.0 377.135406 388.0 378.125092 228.0 379.139374 120.0 380.12085 172.0 381.145905 164.0 385.143463 332.0 387.131317 532.0 388.132965 248.0 389.133545 784.0 390.13266 96.0 391.13092 292.0 395.142059 140.0 397.142151 144.0 398.923248 144.0 399.141663 128.0 400.180389 196.0 401.144379 152.0 405.15094 260.0 407.138672 316.0 408.14328 144.0 409.139557 356.0 410.151611 160.0 411.133667 136.0 415.152832 144.0 425.161041 188.0 425.997559 212.0 426.145477 116.0 427.145203 828.0 428.151794 280.0 429.147949 508.0 430.156982 188.0 443.324799 160.0 445.160339 108.0 446.166199 124.0 447.158539 288.0 448.089691 152.0 465.435242 168.0 709.388367 156.0 740.42395 140.0 1944.108765 192.0 END IONS BEGIN IONS PEPMASS=826.471 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TACROLIMUS [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(\C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@@H]([C@H](C[C@H]4C)OC)[C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078984 SCANS=2903 158.964218 160.0 201.443115 152.0 215.607269 172.0 219.087555 140.0 225.153076 180.0 226.947006 132.0 251.08931 144.0 257.133179 148.0 262.113434 140.0 263.076477 248.0 287.161072 156.0 300.082397 200.0 319.504639 176.0 333.918823 140.0 335.182037 164.0 339.191193 200.0 343.183655 164.0 350.11676 208.0 353.046295 176.0 353.216309 152.0 358.210815 180.0 371.214691 224.0 373.213806 192.0 387.24173 264.0 397.194397 220.0 398.835205 144.0 399.243591 228.0 403.238708 140.0 405.254608 240.0 409.901123 224.0 413.260559 144.0 413.325287 152.0 413.920319 152.0 415.172485 160.0 415.244781 2060.0 416.246002 688.0 417.247925 344.0 429.221924 164.0 431.242859 556.0 433.257782 396.0 434.907867 148.0 443.240143 1256.0 444.239777 672.0 445.264069 144.0 450.219116 260.0 459.235657 368.0 460.238495 332.0 461.251587 500.0 462.252533 264.0 463.255829 148.0 477.244995 604.0 478.237762 420.0 479.312866 160.0 483.320099 128.0 487.234467 1612.0 488.22879 484.0 489.33252 144.0 499.270874 152.0 505.240173 3716.0 505.45813 180.0 506.243683 988.0 506.380341 176.0 507.254242 212.0 507.683136 200.0 512.34552 104.0 533.011597 160.0 544.32074 324.0 545.3396 120.0 558.381287 172.0 570.297607 120.0 570.354736 104.0 571.356262 168.0 572.312683 372.0 575.274475 120.0 576.309875 152.0 576.36438 220.0 585.346741 148.0 588.310669 880.0 588.567749 160.0 589.315125 452.0 590.326172 124.0 590.371033 172.0 591.415649 300.0 598.287903 324.0 598.330017 156.0 599.311768 200.0 601.545105 148.0 603.384827 268.0 606.809021 252.0 607.390564 1168.0 608.392822 372.0 616.308167 6580.0 616.525635 176.0 617.312561 2272.0 618.311951 740.0 619.304443 96.0 623.386719 320.0 624.39624 172.0 625.408752 1708.0 626.40741 680.0 627.425293 148.0 635.391968 732.0 636.397034 364.0 636.458008 208.0 637.044189 156.0 637.395569 192.0 641.424316 124.0 642.406494 116.0 643.407043 128.0 644.430359 96.0 645.749146 144.0 651.405823 252.0 653.40271 1332.0 654.400208 536.0 654.461792 160.0 655.407532 200.0 657.355835 144.0 665.36676 136.0 670.387878 140.0 671.412231 468.0 672.411743 224.0 673.417358 172.0 679.377197 712.0 680.373352 604.0 681.377869 188.0 690.050354 244.0 697.273682 184.0 697.392029 844.0 698.388367 264.0 699.410278 148.0 704.852356 116.0 712.847717 156.0 715.399597 932.0 716.385071 508.0 716.418152 704.0 717.407043 320.0 717.462341 200.0 718.414429 108.0 722.803284 148.0 745.419067 180.0 746.963135 168.0 750.23584 144.0 750.688416 192.0 753.259033 140.0 758.040771 156.0 764.453735 132.0 765.479553 168.0 770.768433 180.0 782.468628 196.0 782.543823 280.0 783.451172 96.0 783.495911 112.0 787.388794 148.0 788.350464 156.0 790.453003 112.0 791.447144 156.0 805.904724 152.0 808.012451 152.0 808.466919 1492.0 808.683777 148.0 809.46051 1052.0 810.467407 204.0 811.4729 100.0 811.720154 108.0 813.431213 160.0 825.263916 164.0 825.400208 124.0 825.762146 120.0 825.885376 172.0 825.968445 228.0 826.094177 168.0 826.345947 300.0 826.47168 26584.0 826.632385 320.0 826.732117 160.0 826.824219 136.0 826.900757 132.0 827.021606 160.0 827.092957 96.0 827.23175 100.0 827.30249 208.0 827.474121 15312.0 827.594482 440.0 827.692078 280.0 828.357117 120.0 828.47821 4556.0 828.848267 164.0 829.108765 168.0 829.22168 104.0 829.274536 132.0 829.474976 1232.0 829.575073 104.0 830.456299 176.0 830.529236 196.0 831.238586 136.0 831.35675 112.0 831.776672 140.0 832.435486 108.0 832.515991 104.0 832.760864 128.0 833.100647 100.0 835.210022 120.0 851.172119 112.0 942.27478 160.0 969.6828 160.0 999.370422 148.0 1131.289795 156.0 1338.509644 144.0 END IONS BEGIN IONS PEPMASS=186.087 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_A2_B11_BC4_01_15718.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=1-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(O)Cn1c(C)ncc1[N+](=O)[O-] INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078985 SCANS=1003 46.046978 184.0 47.717682 180.0 48.038563 168.0 48.81279 160.0 50.666992 180.0 51.265186 160.0 51.436337 140.0 52.159718 176.0 55.396667 220.0 57.876965 156.0 57.981491 140.0 58.523796 148.0 60.027 148.0 60.861031 184.0 65.885857 236.0 68.032326 144.0 70.806503 164.0 71.730621 164.0 72.796524 172.0 78.861328 140.0 79.169167 144.0 84.037415 156.0 84.110413 152.0 85.132034 244.0 86.868843 220.0 88.060112 180.0 88.951385 196.0 90.597664 172.0 92.306839 248.0 92.538361 176.0 93.733078 148.0 93.835052 176.0 95.224617 176.0 95.615395 156.0 96.049889 200.0 97.0355 164.0 97.854782 144.0 98.050385 372.0 99.333008 220.0 99.668526 204.0 99.771873 168.0 100.498825 144.0 100.94722 200.0 107.529205 160.0 107.729492 148.0 108.625832 144.0 110.622154 152.0 110.682869 180.0 110.942665 164.0 111.042442 1060.0 111.475784 140.0 112.047173 164.0 114.722618 140.0 114.955879 252.0 115.953812 168.0 115.968811 176.0 116.969749 240.0 118.576729 200.0 118.943283 184.0 120.946823 168.0 121.415321 144.0 123.777679 200.0 124.130005 188.0 125.049728 148.0 125.383804 172.0 125.930412 224.0 127.586357 188.0 127.667305 200.0 127.813515 148.0 127.911629 212.0 127.977676 160.0 128.046173 50012.0 129.049286 2536.0 130.009995 164.0 130.046295 320.0 130.117508 140.0 130.183121 120.0 133.772202 148.0 134.976517 144.0 136.005142 184.0 136.332611 180.0 139.845444 176.0 140.090622 156.0 140.505234 200.0 141.098022 152.0 142.957596 160.0 143.959778 160.0 145.929031 356.0 157.31752 148.0 162.167282 156.0 164.985138 164.0 166.258148 140.0 168.07634 144.0 177.35704 200.0 185.113449 144.0 185.284088 196.0 186.087997 28308.0 186.291565 100.0 186.356827 112.0 186.963974 160.0 187.090317 2252.0 188.087692 152.0 196.354477 164.0 266.537048 148.0 1062.307129 176.0 1217.440063 148.0 1383.971069 228.0 1421.239746 164.0 1526.398315 184.0 1528.397461 140.0 1558.878174 180.0 1590.651855 196.0 1594.877563 168.0 1633.386841 192.0 1651.899414 200.0 1666.898438 168.0 1695.058838 200.0 1740.47644 144.0 1757.640015 176.0 1790.063232 172.0 1807.841187 188.0 1844.669312 160.0 1881.583862 300.0 1882.188232 148.0 1884.589478 208.0 1891.793579 248.0 1898.274414 196.0 1899.384521 140.0 1901.18042 216.0 1913.427612 180.0 1921.908081 144.0 1930.861938 188.0 1949.85144 168.0 1953.80835 164.0 1966.964966 224.0 1968.404053 168.0 1991.562866 144.0 1992.584473 156.0 1993.828491 176.0 1997.224731 212.0 END IONS BEGIN IONS PEPMASS=417.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=RAMIPRIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@@H](C[C@@H]3CCC[C@@H]32)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078986 SCANS=1134 45.821671 152.0 47.720398 176.0 47.750648 228.0 47.882774 168.0 48.440796 180.0 48.835007 196.0 49.56374 176.0 50.498508 140.0 51.164021 160.0 51.871155 168.0 52.464859 156.0 53.541462 144.0 53.687195 160.0 53.761597 200.0 54.787987 156.0 55.142124 140.0 57.217125 152.0 57.842102 204.0 58.62429 212.0 59.777405 204.0 60.352764 192.0 60.701164 144.0 62.318283 180.0 62.561863 200.0 63.164864 176.0 63.775333 232.0 66.772469 172.0 67.856735 172.0 67.90593 156.0 73.310211 224.0 73.753952 184.0 74.502792 152.0 75.359528 204.0 76.338402 164.0 77.888649 212.0 84.207123 176.0 90.325005 148.0 91.052872 316.0 93.960518 196.0 96.096634 164.0 96.60067 152.0 97.48674 160.0 98.302147 140.0 99.307152 164.0 100.566597 148.0 100.698372 144.0 102.054657 868.0 103.055573 256.0 103.070915 140.0 103.29937 184.0 106.756569 160.0 107.269241 176.0 107.723213 180.0 108.860283 156.0 110.096329 808.0 110.241417 200.0 111.020164 200.0 111.335182 184.0 112.740097 168.0 114.530754 180.0 115.062134 196.0 115.198418 188.0 116.063049 168.0 116.984734 160.0 117.022888 216.0 117.070435 6488.0 117.107468 212.0 117.301392 152.0 118.07238 984.0 118.993126 192.0 119.079987 212.0 120.32991 156.0 121.790543 224.0 124.562698 176.0 124.980652 168.0 126.381882 148.0 126.838745 220.0 129.696915 176.0 130.086823 6416.0 130.150635 148.0 131.088242 532.0 132.101517 148.0 133.884918 140.0 133.972443 180.0 134.097031 3688.0 134.2733 184.0 135.102966 504.0 135.559753 192.0 135.82869 212.0 136.104858 164.0 136.844254 148.0 138.090363 168.0 138.268158 172.0 139.508972 144.0 141.298935 156.0 142.738647 296.0 143.250351 152.0 143.970657 148.0 144.07869 292.0 144.38765 168.0 144.642487 188.0 145.061539 264.0 145.635162 144.0 145.812958 164.0 145.945175 148.0 146.075043 208.0 149.846832 168.0 152.084396 196.0 155.011795 180.0 156.102615 4088.0 157.104721 604.0 157.807068 180.0 158.102234 184.0 158.337555 180.0 159.919281 168.0 160.112656 14008.0 160.157303 112.0 161.11412 1436.0 162.108688 152.0 162.127167 524.0 162.278702 168.0 167.000504 168.0 176.012985 192.0 178.122223 184.0 182.318558 180.0 184.096542 356.0 185.105194 144.0 185.951874 180.0 188.111191 352.0 190.395691 180.0 199.976959 152.0 200.847595 152.0 206.116074 1120.0 206.146332 416.0 206.577118 160.0 207.006439 176.0 207.120239 288.0 207.169693 140.0 208.624634 144.0 208.728134 200.0 209.122269 152.0 211.723526 152.0 212.285721 156.0 215.367783 148.0 219.225784 184.0 220.562744 204.0 220.601181 212.0 223.912521 216.0 225.77478 152.0 233.066895 184.0 233.471191 160.0 233.510727 108.0 233.782898 144.0 233.906769 120.0 233.953354 436.0 234.021957 144.0 234.04631 144.0 234.087372 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196.0 374.776642 144.0 375.555359 156.0 376.242218 200.0 380.442566 160.0 385.93985 184.0 385.97113 180.0 388.434509 144.0 393.270355 152.0 399.13913 252.0 399.817719 176.0 408.484131 152.0 408.734894 136.0 409.051483 144.0 409.325256 144.0 409.852936 168.0 409.985901 148.0 412.324341 192.0 413.750427 140.0 413.94986 128.0 414.257843 120.0 414.58075 140.0 414.714508 164.0 415.178375 252.0 415.513367 148.0 416.063629 156.0 416.179321 312.0 416.218353 140.0 416.293915 156.0 416.336029 148.0 416.510742 104.0 416.673431 124.0 416.710205 232.0 416.825012 168.0 416.887939 212.0 417.044189 196.0 417.126831 356.0 417.170135 360.0 417.240173 138144.0 417.369659 236.0 417.46698 136.0 417.521851 188.0 417.603455 104.0 417.65271 124.0 417.70285 136.0 417.837219 396.0 417.910004 500.0 418.050598 252.0 418.166687 112.0 418.242126 33144.0 418.355957 208.0 418.606323 160.0 418.647217 176.0 418.856415 144.0 419.0 136.0 419.047943 172.0 419.081726 308.0 419.244446 5244.0 419.561798 112.0 420.161255 96.0 420.244965 568.0 420.357544 240.0 420.550629 100.0 420.591309 140.0 420.669037 116.0 420.835876 312.0 420.991852 112.0 421.07431 140.0 421.337341 112.0 421.787201 96.0 422.009674 100.0 423.197906 100.0 423.718872 100.0 428.25119 140.0 429.727661 96.0 436.183197 144.0 501.791321 168.0 513.265137 156.0 595.492981 140.0 893.444031 204.0 1204.494629 192.0 1253.324951 140.0 1259.6604 152.0 1367.817017 172.0 1521.937134 180.0 1566.351196 144.0 1590.572266 164.0 1607.611206 160.0 1617.161621 268.0 1649.884644 152.0 1656.026367 176.0 1658.602905 144.0 1667.474243 164.0 1715.514404 184.0 1739.188477 160.0 1756.178833 204.0 1778.963867 160.0 1792.93457 208.0 1818.068481 144.0 1819.019165 204.0 1832.430176 216.0 1844.377319 164.0 1847.190552 184.0 1870.995728 188.0 1872.261475 144.0 1898.437744 168.0 1912.416504 152.0 1916.692383 168.0 1933.327637 264.0 1942.992188 152.0 1960.207886 152.0 1969.11792 152.0 1985.295654 216.0 END IONS BEGIN IONS PEPMASS=382.168 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=azelastine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078987 SCANS=1167 45.030243 188.0 45.081013 156.0 45.196011 160.0 45.288383 208.0 45.568752 200.0 45.680336 204.0 46.510242 172.0 46.683926 244.0 46.938572 228.0 47.40197 156.0 47.454056 208.0 47.522636 148.0 48.057865 144.0 48.46714 176.0 48.51981 176.0 48.676594 184.0 48.759949 160.0 48.819729 196.0 49.496525 140.0 49.757313 220.0 49.819107 152.0 49.982201 144.0 50.539555 168.0 51.226704 152.0 51.467728 160.0 51.563442 168.0 51.780907 160.0 52.31506 148.0 52.415878 196.0 52.994476 176.0 53.347965 224.0 53.401764 148.0 53.76162 148.0 53.897423 176.0 54.113895 212.0 54.205612 148.0 54.307331 200.0 54.344006 160.0 54.50552 144.0 54.637844 212.0 55.364063 156.0 55.488533 140.0 55.629467 172.0 56.138317 152.0 56.790382 156.0 56.913441 228.0 57.006573 144.0 57.553406 168.0 57.637959 148.0 58.624313 156.0 58.932549 200.0 59.30658 108.0 59.336605 160.0 60.134972 160.0 60.935566 200.0 61.14082 176.0 62.524303 144.0 62.743248 160.0 63.264584 256.0 63.300232 132.0 63.594292 152.0 64.02037 156.0 64.115952 196.0 64.182907 156.0 65.167282 224.0 65.37793 252.0 65.672157 204.0 65.898758 152.0 65.94239 188.0 66.431396 224.0 66.525513 156.0 66.631073 168.0 66.785507 168.0 66.879875 160.0 66.891273 152.0 66.980835 148.0 67.080231 216.0 67.691277 168.0 67.997841 204.0 68.759842 172.0 68.773048 200.0 68.872116 196.0 69.067162 144.0 69.217766 192.0 69.27076 188.0 69.524437 168.0 69.582367 176.0 69.605782 152.0 69.801857 172.0 70.224861 172.0 70.52874 140.0 70.670891 192.0 71.811539 184.0 71.827736 152.0 72.286972 256.0 72.560646 156.0 73.12291 196.0 73.461861 184.0 74.27623 240.0 75.052795 168.0 75.490448 336.0 76.484573 180.0 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118.100945 196.0 118.180412 176.0 118.457573 184.0 119.414742 164.0 119.768066 108.0 121.375816 164.0 121.942192 236.0 122.441612 140.0 122.603767 128.0 122.915382 236.0 124.933983 168.0 125.01577 2408.0 125.629028 196.0 126.017494 360.0 126.365761 120.0 126.444595 160.0 126.780525 180.0 127.013481 592.0 127.606552 192.0 128.010635 192.0 128.230087 232.0 128.92067 204.0 129.259872 156.0 129.549667 164.0 129.921463 196.0 130.032639 192.0 130.338547 136.0 131.050385 448.0 132.092422 148.0 132.914902 184.0 133.30986 172.0 134.703766 172.0 136.077057 200.0 136.409271 140.0 136.839645 140.0 137.163467 148.0 137.903366 164.0 138.464874 144.0 138.600754 160.0 138.694489 164.0 138.807022 172.0 139.198059 212.0 139.800674 148.0 141.549881 180.0 143.097992 160.0 145.397537 148.0 146.742188 172.0 148.864227 184.0 149.993118 148.0 150.559158 232.0 151.361252 172.0 153.053055 152.0 153.072754 176.0 153.237778 180.0 153.274734 228.0 153.368393 140.0 155.94426 164.0 156.375259 140.0 156.457413 180.0 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104.0 205.47081 120.0 205.980148 136.0 206.036453 172.0 206.144012 3832.0 206.303528 240.0 206.343842 212.0 206.403595 240.0 206.450821 224.0 206.530258 136.0 206.569077 240.0 206.602417 300.0 206.637909 228.0 206.680145 292.0 206.726913 224.0 206.748444 124.0 206.782227 168.0 206.825745 96.0 206.905487 108.0 207.177124 140.0 207.421021 112.0 207.722275 108.0 207.750259 124.0 213.086624 160.0 217.856644 124.0 228.101181 164.0 250.075134 132.0 264.299286 152.0 316.098297 152.0 473.511292 140.0 589.093811 152.0 1089.889404 180.0 1165.823242 172.0 1172.335693 180.0 1177.745972 180.0 1246.132935 220.0 1265.281128 240.0 1352.701538 156.0 1400.015381 156.0 1423.128662 168.0 1426.877686 176.0 1473.427612 272.0 1515.187988 196.0 1538.394043 144.0 1585.34314 260.0 1595.517944 196.0 1603.375 152.0 1611.51416 264.0 1614.023926 212.0 1642.381226 224.0 1653.789917 180.0 1659.606445 192.0 1662.32373 192.0 1680.966553 164.0 1686.846924 140.0 1694.580566 160.0 1699.967651 148.0 1707.320068 148.0 1714.919067 164.0 1728.586914 172.0 1731.078491 144.0 1732.105469 144.0 1747.962769 160.0 1749.668945 164.0 1751.142822 204.0 1759.564941 180.0 1767.12854 160.0 1775.110962 172.0 1787.568359 148.0 1795.099243 188.0 1800.103271 156.0 1824.173462 232.0 1840.949463 172.0 1846.743896 196.0 1852.033447 180.0 1866.597168 144.0 1868.799194 156.0 1872.560913 152.0 1880.121826 168.0 1891.322876 204.0 1897.932861 176.0 1898.930176 168.0 1904.276489 176.0 1904.441528 248.0 1913.868286 220.0 1919.654175 152.0 1919.959351 188.0 1925.143066 160.0 1931.462036 148.0 1931.698242 184.0 1939.684204 144.0 1947.317749 152.0 1950.850098 176.0 1964.658325 140.0 1968.956909 168.0 1975.692261 216.0 1975.984253 200.0 1977.426636 148.0 1984.451294 208.0 2001.101196 160.0 END IONS BEGIN IONS PEPMASS=326.153 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=MECILLINAM [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078990 SCANS=1112 58.920403 168.0 65.398933 216.0 73.037933 156.0 85.020134 168.0 88.288216 144.0 91.294342 200.0 96.959152 140.0 98.096985 188.0 100.008698 360.0 100.114639 188.0 101.016785 188.0 101.948685 180.0 105.14856 156.0 110.097466 140.0 112.022926 160.0 112.112633 168.0 113.072113 156.0 114.038078 436.0 115.040596 168.0 116.031853 316.0 117.32962 152.0 120.718788 144.0 122.096252 152.0 126.037773 140.0 126.089783 752.0 127.094627 172.0 132.484253 228.0 134.415359 220.0 139.123306 428.0 140.132874 140.0 143.107712 140.0 149.109802 160.0 153.049545 432.0 154.052109 196.0 160.043045 2216.0 161.0466 840.0 162.033981 328.0 162.121826 144.0 163.719742 148.0 166.029999 152.0 167.11882 2568.0 168.11908 448.0 169.121643 164.0 175.000793 160.0 180.172623 148.0 181.050156 316.0 183.018265 164.0 183.057312 136.0 187.526077 144.0 187.850555 156.0 191.179855 168.0 198.701553 184.0 199.053238 868.0 200.408173 180.0 201.036316 104.0 202.042847 184.0 227.049591 148.0 229.029175 124.0 229.616302 156.0 233.15239 148.0 233.520264 184.0 237.601288 188.0 238.121567 260.0 239.126816 288.0 239.523026 140.0 240.071182 168.0 254.86322 168.0 265.099823 144.0 267.285217 172.0 269.123566 144.0 270.634125 164.0 274.247742 196.0 274.587341 204.0 277.444244 172.0 280.152649 180.0 283.004791 176.0 283.118652 144.0 296.28537 192.0 300.141663 180.0 301.048645 124.0 301.138977 156.0 301.902771 156.0 308.127686 176.0 313.662292 152.0 322.858185 208.0 323.208771 360.0 324.218048 656.0 324.283081 176.0 325.166382 144.0 326.091766 136.0 326.099854 128.0 326.154449 37280.0 326.294098 176.0 326.600952 168.0 326.62793 144.0 326.80014 120.0 327.158722 3932.0 327.212433 184.0 327.711304 184.0 328.088013 232.0 328.152802 2500.0 329.141144 192.0 329.240753 140.0 329.398956 140.0 329.496643 128.0 329.524323 112.0 337.230652 284.0 337.306793 148.0 338.220581 132.0 689.795715 140.0 1091.871094 192.0 1772.240845 164.0 1899.447144 248.0 1903.404663 172.0 1973.018188 176.0 END IONS BEGIN IONS PEPMASS=358.957 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TRICLABENDAZOLE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078991 SCANS=2289 81.113174 160.0 88.346268 160.0 91.593231 156.0 101.992981 176.0 131.297867 188.0 134.085693 188.0 154.734787 184.0 156.776566 200.0 163.032806 148.0 165.020416 304.0 166.022446 152.0 167.016373 288.0 167.907532 144.0 168.242966 144.0 170.977554 188.0 173.07634 188.0 176.259094 180.0 196.997025 168.0 198.003845 116.0 198.970642 452.0 199.350327 184.0 212.979904 164.0 214.003555 196.0 229.989563 264.0 231.987061 152.0 242.030228 176.0 244.01622 140.0 250.984421 152.0 251.996002 148.0 252.985794 128.0 254.14267 164.0 273.998199 1396.0 275.007355 300.0 275.995544 424.0 276.997955 576.0 280.77951 144.0 280.972992 224.0 288.918427 156.0 292.008545 140.0 302.325073 140.0 307.962738 308.0 308.9664 500.0 310.961273 224.0 312.957977 144.0 313.958832 104.0 336.923401 152.0 343.935242 1956.0 344.939911 408.0 345.93277 1680.0 346.94043 288.0 352.46048 144.0 358.229095 112.0 358.886475 148.0 358.95874 6016.0 359.85614 152.0 359.962616 1052.0 360.956177 4544.0 361.125824 144.0 361.159882 228.0 361.248108 148.0 361.959442 856.0 362.233032 136.0 362.940735 128.0 362.992859 152.0 365.454224 148.0 END IONS BEGIN IONS PEPMASS=406.208 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Nifekalant hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cn1c(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])cc(=O)n(C)c1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078992 SCANS=1035 45.09972 200.0 45.828426 176.0 45.943527 204.0 46.450317 140.0 47.820839 164.0 48.048206 140.0 48.245693 140.0 48.551701 180.0 48.597477 156.0 50.030052 184.0 50.209 188.0 51.168312 168.0 51.670685 240.0 52.428848 140.0 52.596153 180.0 53.00399 176.0 53.89304 248.0 54.223759 148.0 55.100773 208.0 55.287083 148.0 55.752747 260.0 55.911877 172.0 56.754391 172.0 57.342175 140.0 57.755878 156.0 58.987564 180.0 59.041077 200.0 59.100735 184.0 59.158894 152.0 59.511513 140.0 59.592915 156.0 59.865177 184.0 60.738411 148.0 61.170391 144.0 61.54612 172.0 61.564857 164.0 62.962578 148.0 63.030506 164.0 63.734039 192.0 64.19088 148.0 65.167282 164.0 65.384361 168.0 66.105728 144.0 66.475197 200.0 67.566879 220.0 69.6091 156.0 70.481949 176.0 70.80983 148.0 70.908676 144.0 71.126724 176.0 71.803101 172.0 72.083336 168.0 72.545387 220.0 72.652229 180.0 73.078468 172.0 73.238686 184.0 73.712967 144.0 74.453011 220.0 75.10186 200.0 75.977158 148.0 76.462891 140.0 76.493279 156.0 76.937805 164.0 77.191154 164.0 78.932022 184.0 79.356972 148.0 80.30658 172.0 80.610077 160.0 80.862236 148.0 81.374077 164.0 81.932442 144.0 82.004517 160.0 82.396095 180.0 84.081184 156.0 84.688179 144.0 85.788857 196.0 86.259583 172.0 86.331688 164.0 86.580452 180.0 87.234634 148.0 87.740997 176.0 87.932686 128.0 88.074448 320.0 88.913818 212.0 89.184273 152.0 89.922592 192.0 90.548386 144.0 90.637421 176.0 90.713234 140.0 91.058876 172.0 91.324654 184.0 91.819839 152.0 91.890419 160.0 92.574715 200.0 93.336517 140.0 93.475014 148.0 93.866051 168.0 94.047394 164.0 94.149719 144.0 94.662186 284.0 94.980026 244.0 95.224586 152.0 95.539482 152.0 95.823723 164.0 96.03035 168.0 96.083923 144.0 96.845383 264.0 97.22966 172.0 97.93943 140.0 98.63398 148.0 98.758553 212.0 99.095078 212.0 99.164436 160.0 99.251663 172.0 99.382568 148.0 99.448059 184.0 99.549309 192.0 99.598961 176.0 100.074265 468.0 100.267471 168.0 101.062241 152.0 101.767761 140.0 101.932465 188.0 101.982712 160.0 102.091911 10844.0 102.260269 144.0 102.88353 192.0 103.02449 176.0 103.050751 152.0 103.096107 1376.0 103.876732 148.0 103.909195 180.0 106.041504 2008.0 106.672318 196.0 107.043724 264.0 107.083839 172.0 107.110619 176.0 110.030502 144.0 110.4589 212.0 110.49028 180.0 110.900711 236.0 112.032654 180.0 113.142029 260.0 113.233078 172.0 114.090317 164.0 114.91452 156.0 115.125839 180.0 115.196327 140.0 115.703156 152.0 116.061005 184.0 116.515968 232.0 117.070297 576.0 117.221695 148.0 117.619438 152.0 117.903625 160.0 118.078239 1532.0 118.47052 140.0 119.078354 212.0 119.595329 172.0 120.094284 152.0 121.257439 144.0 121.61274 164.0 123.534187 152.0 123.717865 152.0 124.072319 168.0 124.538315 160.0 124.622726 168.0 125.014084 176.0 125.043015 176.0 125.072975 516.0 125.478493 164.0 125.838814 160.0 126.037598 180.0 126.095703 188.0 126.957619 140.0 127.099586 280.0 129.106049 176.0 130.007675 140.0 130.450577 184.0 130.502869 152.0 131.336349 248.0 131.429886 156.0 131.88205 148.0 132.483871 160.0 133.065369 180.0 134.062515 172.0 134.237549 248.0 134.983414 212.0 135.354355 172.0 135.960999 156.0 136.04007 16188.0 136.068756 268.0 137.044113 1884.0 137.217072 228.0 137.359329 160.0 137.417648 164.0 137.917389 176.0 138.041138 176.0 138.450821 164.0 138.72496 224.0 139.040543 156.0 139.799255 212.0 139.94191 144.0 141.066116 280.0 141.399933 304.0 141.73938 172.0 142.852875 168.0 143.288101 136.0 143.57695 244.0 143.805984 144.0 144.080582 224.0 144.099701 156.0 144.310028 180.0 144.743103 144.0 144.805374 172.0 144.82692 164.0 145.056 172.0 145.320755 180.0 146.106644 216.0 146.14006 148.0 146.183365 168.0 146.294083 192.0 146.952011 204.0 147.068497 1616.0 147.88237 152.0 147.964676 156.0 148.038193 120.0 148.073685 324.0 148.109909 312.0 148.446838 176.0 149.111389 152.0 149.467072 204.0 150.171112 208.0 150.832794 168.0 151.018631 180.0 151.05777 164.0 151.314728 180.0 151.684631 172.0 152.082001 160.0 152.108994 160.0 152.541321 176.0 152.675751 216.0 153.326492 140.0 153.821915 148.0 154.07637 304.0 154.101303 188.0 154.688675 212.0 155.163055 168.0 156.071869 144.0 156.099121 176.0 156.537079 144.0 156.836044 196.0 156.978149 148.0 157.959686 228.0 158.034729 208.0 158.09729 164.0 158.252487 140.0 159.109924 196.0 159.277481 204.0 159.704834 172.0 160.110062 160.0 161.137314 180.0 161.243439 144.0 161.865753 140.0 162.408096 160.0 164.069565 3960.0 164.155289 140.0 164.188431 176.0 165.071915 292.0 166.083633 168.0 166.260651 156.0 166.471161 152.0 166.555908 180.0 167.054596 164.0 167.10347 176.0 167.229568 156.0 168.560272 196.0 170.096863 596.0 170.498657 172.0 170.766434 168.0 171.61618 184.0 174.129456 332.0 175.08696 196.0 175.137497 144.0 175.693695 200.0 176.620895 180.0 177.065536 196.0 177.12381 156.0 177.31723 184.0 177.709686 228.0 178.198212 140.0 178.360321 184.0 178.711349 148.0 179.071365 132.0 179.262543 168.0 179.516541 112.0 179.600632 172.0 180.402206 172.0 181.285446 140.0 182.092819 10184.0 182.182159 160.0 183.096146 992.0 184.09642 144.0 185.102554 156.0 186.431778 152.0 187.13356 156.0 187.329636 152.0 188.650421 156.0 190.008743 148.0 190.122223 280.0 190.189865 180.0 190.390274 156.0 190.733719 228.0 191.086365 136.0 191.131088 220.0 191.212296 148.0 192.245743 144.0 192.405838 172.0 193.110214 132.0 193.985443 140.0 194.117233 232.0 194.282166 292.0 194.531921 164.0 194.629089 148.0 196.153656 212.0 197.412827 240.0 197.83252 216.0 197.880112 204.0 198.070541 212.0 198.249496 160.0 199.156036 176.0 199.577576 216.0 200.545975 148.0 200.792923 148.0 200.971802 152.0 201.638412 180.0 202.946045 168.0 203.120636 128.0 204.420258 160.0 204.462952 160.0 205.096344 276.0 205.145065 4156.0 205.274841 184.0 205.357544 160.0 205.894241 160.0 205.976913 140.0 206.096909 176.0 206.149582 896.0 207.113724 6408.0 207.152924 340.0 207.496475 180.0 207.791885 236.0 208.114517 1396.0 208.156403 148.0 209.114182 160.0 210.737122 104.0 211.122223 104.0 212.106064 192.0 212.599106 176.0 213.950684 168.0 214.081711 144.0 214.276855 140.0 215.356186 160.0 215.44162 128.0 216.125015 264.0 216.204025 232.0 216.989044 152.0 217.131973 172.0 217.537628 204.0 218.143478 148.0 218.990189 196.0 219.32608 144.0 219.47348 172.0 220.1306 132.0 220.178741 160.0 220.471222 156.0 221.109543 128.0 221.134186 560.0 221.548233 148.0 221.764542 148.0 222.095337 192.0 222.141678 148.0 222.880371 212.0 223.104233 532.0 224.115173 236.0 224.246292 212.0 224.389374 152.0 224.836807 164.0 225.0159 168.0 225.125763 156.0 225.29364 148.0 227.17662 168.0 228.724167 148.0 228.757278 152.0 229.950882 180.0 230.204468 144.0 233.127136 916.0 233.559479 188.0 233.933762 216.0 234.131226 464.0 234.875336 144.0 234.957703 144.0 235.108505 676.0 236.139832 156.0 236.286667 212.0 236.669235 144.0 237.058258 180.0 237.136734 6500.0 237.300476 160.0 238.0103 184.0 238.139313 736.0 239.235886 148.0 239.827301 148.0 240.138702 260.0 241.077225 156.0 241.704956 152.0 241.757568 156.0 242.153839 176.0 243.211105 160.0 243.388641 196.0 244.70015 152.0 244.874527 168.0 247.103333 256.0 247.303604 144.0 247.610428 244.0 247.876694 192.0 248.139618 280.0 248.525772 176.0 248.792542 172.0 248.855331 176.0 248.914978 152.0 249.126892 980.0 249.538239 272.0 249.706909 152.0 249.750946 148.0 249.966614 116.0 250.091187 204.0 250.155609 10304.0 250.262482 196.0 250.307022 132.0 250.374115 152.0 250.420227 140.0 250.478973 244.0 250.545578 184.0 250.568817 272.0 250.602341 332.0 250.627747 132.0 250.680771 220.0 250.726791 156.0 250.766052 128.0 250.827087 148.0 250.943573 104.0 250.996567 204.0 251.0336 192.0 251.091049 280.0 251.14061 216480.0 251.214645 144.0 251.303101 160.0 251.351334 140.0 251.382004 184.0 251.439514 148.0 251.474411 132.0 251.608765 104.0 251.657379 284.0 251.723465 116.0 251.837875 176.0 251.912048 120.0 251.961517 104.0 251.99054 216.0 252.021286 184.0 252.142731 29052.0 252.296661 248.0 252.34877 168.0 252.5858 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148.0 1779.627808 144.0 1786.191162 184.0 1786.982056 148.0 1790.155273 172.0 1811.532227 276.0 1827.424805 160.0 1833.112671 144.0 1834.936646 180.0 1837.734131 244.0 1842.985107 152.0 1859.280762 144.0 1860.465332 140.0 1863.230591 164.0 1867.597412 156.0 1869.946289 176.0 1870.970703 160.0 1895.777222 160.0 1895.941895 140.0 1898.967529 180.0 1903.732056 144.0 1905.825562 200.0 1906.025391 156.0 1912.756714 140.0 1914.101196 176.0 1917.643066 148.0 1924.997437 148.0 1931.699951 172.0 1934.010986 148.0 1936.751587 264.0 1956.289307 224.0 1960.094116 188.0 1965.649292 140.0 1977.385132 156.0 1983.39917 224.0 1984.603516 136.0 1987.15918 144.0 1995.116699 144.0 1999.893433 184.0 END IONS BEGIN IONS PEPMASS=828.474 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=KITASAMYCIN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078993 SCANS=1288 49.792381 204.0 53.518143 160.0 56.318859 176.0 60.837677 224.0 94.255898 196.0 101.100182 220.0 109.065346 1108.0 116.071587 144.0 127.078651 180.0 130.087021 148.0 132.100174 328.0 147.132904 156.0 156.10759 240.0 172.565613 148.0 174.112885 2536.0 175.042557 232.0 175.119614 184.0 183.139069 164.0 185.115967 168.0 201.129684 152.0 221.077286 172.0 226.952698 132.0 229.143036 732.0 230.146927 304.0 271.162201 148.0 320.177368 160.0 353.775909 196.0 382.164124 160.0 447.912079 140.0 480.283234 196.0 516.869507 144.0 562.740112 140.0 569.739929 140.0 576.716125 148.0 597.320374 164.0 600.319458 236.0 614.343323 212.0 683.166382 160.0 689.893555 148.0 735.761841 160.0 738.133789 156.0 742.01593 160.0 747.697632 140.0 760.311096 152.0 786.775391 148.0 827.434998 128.0 828.312073 160.0 828.472717 5256.0 829.263916 108.0 829.477539 2404.0 829.663513 112.0 830.030579 164.0 830.477844 712.0 831.484558 140.0 END IONS BEGIN IONS PEPMASS=193.134 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TOCAINIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(N)C(=O)Nc1c(C)cccc1C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078994 SCANS=991 49.17775 144.0 64.084045 164.0 66.421623 176.0 67.225349 180.0 70.09478 180.0 75.398781 144.0 81.392815 148.0 83.383598 148.0 89.344055 248.0 89.694313 172.0 92.982994 176.0 94.014526 176.0 96.892342 160.0 103.053604 268.0 103.45517 148.0 104.659111 172.0 104.928055 156.0 105.070328 600.0 106.072182 304.0 107.073944 720.0 108.077621 148.0 113.94574 172.0 115.055313 152.0 115.752327 144.0 117.077293 168.0 121.103996 168.0 121.494179 200.0 122.096695 9284.0 123.079758 224.0 123.099586 772.0 123.973137 100.0 124.177284 140.0 132.080261 424.0 133.089264 180.0 133.960785 152.0 134.108368 232.0 136.930374 152.0 143.784409 228.0 144.082886 144.0 148.04422 176.0 148.111313 588.0 149.966934 460.0 150.091324 876.0 154.969528 156.0 158.097198 188.0 161.090424 144.0 163.124054 192.0 163.961441 152.0 167.9767 160.0 175.118347 208.0 175.334991 196.0 176.107391 316.0 178.123718 144.0 187.932037 184.0 192.140778 188.0 193.043976 160.0 193.090988 228.0 193.133942 6888.0 194.085861 196.0 194.137009 948.0 195.146332 160.0 241.043091 152.0 1733.946289 244.0 1776.597046 152.0 1790.263672 168.0 1832.796265 144.0 1850.467896 180.0 1863.057739 160.0 1905.679077 132.0 1911.267456 204.0 1919.097778 148.0 1946.125122 180.0 1987.18457 144.0 1988.018677 192.0 1997.712158 160.0 END IONS BEGIN IONS PEPMASS=240.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Amfebutamone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078995 SCANS=1114 47.926941 156.0 53.805481 152.0 60.789692 228.0 62.403263 180.0 72.30497 184.0 74.900299 144.0 80.254974 140.0 85.144974 160.0 85.969727 228.0 88.346199 196.0 91.631256 220.0 95.444313 148.0 103.057579 156.0 104.116379 148.0 106.600533 196.0 110.059883 160.0 112.010292 180.0 114.394684 168.0 119.04142 120.0 120.920319 152.0 125.243568 180.0 125.557823 224.0 130.065704 1944.0 130.684998 164.0 130.853424 192.0 131.073624 3744.0 131.628647 196.0 132.072601 276.0 138.992752 256.0 139.031601 1068.0 140.048065 208.0 141.030609 484.0 151.017593 228.0 151.942337 148.0 159.698151 192.0 166.041763 2556.0 167.026215 1272.0 167.059967 320.0 167.134583 180.0 168.039795 1176.0 169.023972 244.0 170.023636 164.0 170.044388 140.0 175.40123 180.0 182.036804 172.0 182.099716 136.0 184.007767 168.0 184.053177 8240.0 184.110367 156.0 185.056137 468.0 186.049759 3484.0 187.058151 156.0 210.096588 196.0 223.067902 156.0 238.117706 268.0 239.126556 116.0 239.164398 244.0 240.055161 132.0 240.114868 2500.0 241.080643 184.0 241.120728 128.0 241.216644 280.0 242.10733 488.0 243.116409 284.0 243.146271 172.0 298.987671 144.0 307.168152 144.0 1044.376831 224.0 1459.651367 140.0 1503.439209 172.0 1701.187134 156.0 1742.031372 180.0 1747.826172 276.0 1970.543579 160.0 END IONS BEGIN IONS PEPMASS=256.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Atomoxetine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNCC[C@@H](Oc1ccccc1C)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078996 SCANS=1156 46.704338 188.0 49.531551 152.0 50.24992 140.0 51.730808 196.0 56.147282 168.0 58.237896 196.0 59.988453 192.0 69.579231 208.0 80.59938 180.0 91.060486 168.0 112.098656 152.0 112.609192 168.0 115.059784 164.0 117.070129 568.0 118.076355 336.0 118.526878 156.0 119.012749 148.0 120.402046 156.0 120.963966 148.0 121.063728 156.0 121.634727 156.0 123.996986 180.0 129.789948 160.0 131.770126 156.0 132.06044 152.0 132.917236 208.0 141.159485 148.0 143.453003 184.0 145.10733 140.0 145.849121 148.0 146.595184 180.0 147.079361 524.0 147.65741 240.0 148.112091 8172.0 148.973572 140.0 149.118408 1536.0 149.907852 148.0 152.067307 140.0 166.09137 176.0 168.100677 140.0 173.151947 156.0 179.084091 172.0 181.066208 140.0 182.087967 164.0 185.934845 176.0 193.996582 164.0 195.861542 140.0 197.093292 300.0 198.09581 160.0 212.991119 156.0 213.592819 148.0 219.214142 320.0 223.061722 204.0 225.12645 168.0 227.134399 164.0 229.896881 212.0 237.217697 140.0 241.476105 168.0 246.097 168.0 255.169464 180.0 256.170898 17736.0 256.317596 120.0 257.174438 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121.797195 168.0 130.041733 192.0 131.049011 328.0 134.87709 164.0 135.708176 140.0 148.764694 196.0 152.059036 244.0 153.066895 136.0 157.030533 164.0 159.044678 144.0 163.78067 296.0 164.341507 180.0 164.594193 156.0 165.070114 168.0 166.040039 172.0 166.078201 372.0 166.104172 160.0 175.372009 148.0 177.067078 96.0 178.078934 1856.0 179.082199 440.0 180.098083 180.0 180.715942 144.0 181.06044 196.0 181.993622 180.0 183.271225 208.0 184.434357 160.0 185.108002 184.0 188.044052 188.0 188.65863 144.0 189.070435 1096.0 190.078445 1412.0 190.11853 156.0 191.085709 4188.0 191.176544 192.0 191.611588 164.0 192.092789 5432.0 192.241486 112.0 193.032333 228.0 193.067368 204.0 193.095993 656.0 193.223907 176.0 193.503433 152.0 194.075836 140.0 195.079193 160.0 195.104202 164.0 203.851547 188.0 205.098099 176.0 205.908401 188.0 206.072968 3420.0 207.080231 1840.0 208.090439 392.0 209.020111 132.0 209.094116 156.0 210.061707 152.0 217.062012 168.0 217.834244 152.0 218.071533 2272.0 219.076996 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318.142578 112.0 318.215149 136.0 318.285583 108.0 318.355743 116.0 333.07373 172.0 333.101318 156.0 356.085571 144.0 399.018402 160.0 1834.161133 152.0 1920.590332 140.0 END IONS BEGIN IONS PEPMASS=748.484 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CLARITHROMYCIN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078998 SCANS=1200 45.1759 160.0 45.320496 164.0 45.433685 328.0 45.461292 228.0 45.520359 152.0 46.168556 172.0 46.225372 140.0 46.896267 168.0 46.926258 176.0 47.105038 144.0 47.203697 172.0 47.267735 196.0 47.364937 188.0 47.499271 164.0 47.522594 164.0 47.681885 228.0 48.002647 184.0 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188.0 1898.43689 196.0 1900.206299 168.0 1903.148682 144.0 1904.213379 124.0 1905.310303 112.0 1905.493652 164.0 1907.005737 148.0 1908.851318 144.0 1909.544434 168.0 1909.692261 160.0 1910.544678 224.0 1911.510498 148.0 1911.701904 168.0 1914.635742 176.0 1914.957886 144.0 1916.508545 140.0 1916.708984 144.0 1919.111572 112.0 1919.358765 144.0 1919.846436 148.0 1920.420654 116.0 1921.923218 176.0 1922.069092 216.0 1922.280884 184.0 1922.499146 180.0 1924.414307 160.0 1925.887695 152.0 1926.017578 176.0 1926.209717 148.0 1926.600342 128.0 1926.952271 148.0 1927.335083 204.0 1928.748901 208.0 1929.250732 156.0 1929.97644 176.0 1930.569458 132.0 1932.442871 160.0 1933.246582 180.0 1933.554199 208.0 1934.053101 140.0 1934.552002 216.0 1935.62207 196.0 1936.523315 152.0 1937.967529 148.0 1938.449463 196.0 1940.237549 160.0 1941.772095 196.0 1943.342285 156.0 1943.544067 196.0 1945.272949 176.0 1945.843628 160.0 1947.529663 140.0 1947.7229 208.0 1948.276245 140.0 1949.68335 200.0 1949.962158 172.0 1951.018188 140.0 1954.254639 140.0 1956.807007 180.0 1960.353394 192.0 1961.802246 196.0 1963.909668 160.0 1964.227173 200.0 1965.744629 204.0 1967.933716 196.0 1968.587158 164.0 1970.318359 188.0 1972.607178 156.0 1974.145508 140.0 1974.844238 140.0 1976.489624 176.0 1976.578125 156.0 1978.985718 148.0 1979.056519 168.0 1979.48291 152.0 1979.826904 192.0 1983.432861 168.0 1984.922241 272.0 1985.141235 132.0 1985.98938 168.0 1986.873535 168.0 1989.518188 184.0 1993.895874 136.0 1995.36377 200.0 1996.057373 164.0 1997.987427 172.0 1998.076416 148.0 2000.283325 176.0 2001.547485 140.0 2001.859131 140.0 END IONS BEGIN IONS PEPMASS=770.466 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CLARITHROMYCIN [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000078999 SCANS=1211 52.021706 156.0 79.190262 152.0 104.321274 180.0 109.065468 1184.0 109.101158 160.0 110.072067 200.0 116.107933 196.0 126.699638 228.0 127.077156 144.0 128.067642 184.0 135.11734 188.0 171.099213 152.0 174.116516 536.0 174.734436 156.0 175.114624 148.0 177.11821 144.0 215.127151 352.0 226.112534 180.0 233.991196 152.0 257.040375 152.0 257.091431 240.0 269.19455 164.0 291.167969 180.0 313.182129 172.0 320.23407 216.0 375.250122 144.0 388.217896 156.0 436.301392 156.0 437.249969 184.0 455.263397 312.0 464.299377 112.0 473.281647 160.0 498.301697 276.0 499.305725 228.0 518.363281 156.0 519.759888 148.0 520.327271 148.0 532.416321 160.0 533.389771 180.0 540.351379 160.0 550.37262 524.0 551.36731 212.0 556.308655 252.0 558.336365 104.0 575.884216 212.0 580.349426 96.0 594.360535 160.0 595.332703 528.0 596.335571 136.0 610.569763 160.0 612.37207 2172.0 612.681396 160.0 613.370789 704.0 614.363831 296.0 656.387024 136.0 677.80249 152.0 680.48407 148.0 681.855408 140.0 684.998047 144.0 702.475159 176.0 725.410156 216.0 738.197937 148.0 739.435364 124.0 752.439148 264.0 752.477417 164.0 759.525818 140.0 765.813721 160.0 769.000549 164.0 769.442139 140.0 770.346863 140.0 770.464294 16196.0 770.704407 140.0 771.219177 100.0 771.468811 6996.0 771.608887 120.0 771.682251 144.0 771.88623 100.0 772.099792 144.0 772.450928 4496.0 772.597534 120.0 772.673767 124.0 773.450134 1528.0 773.56189 128.0 773.612732 208.0 773.919434 104.0 774.13385 220.0 774.277466 128.0 774.459229 1032.0 775.191284 124.0 775.276245 148.0 775.343079 104.0 775.512451 116.0 776.585999 144.0 804.322754 140.0 1570.03772 140.0 1831.533325 148.0 END IONS BEGIN IONS PEPMASS=318.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=NATEGLINIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc2ccccc2)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079000 SCANS=1971 53.923737 192.0 54.860229 164.0 57.509602 212.0 58.303223 172.0 59.051796 172.0 60.013115 168.0 66.658714 168.0 88.22641 192.0 94.664139 164.0 95.030487 164.0 103.056664 324.0 105.062744 148.0 107.047356 204.0 107.092102 200.0 109.865654 160.0 118.379578 240.0 119.911163 164.0 120.081139 6496.0 121.085411 648.0 125.13279 4416.0 127.885521 148.0 149.058655 156.0 153.128311 1140.0 165.996475 160.0 166.027237 212.0 166.086533 11836.0 166.149841 140.0 166.235748 244.0 167.089981 1284.0 168.096527 164.0 201.6185 192.0 272.200439 1112.0 273.208466 172.0 286.099945 140.0 289.083649 140.0 296.065826 184.0 300.19397 752.0 316.258087 192.0 317.2005 128.0 317.96994 148.0 318.207153 5468.0 318.271667 192.0 319.208527 1324.0 320.215637 268.0 320.96402 140.0 321.241913 252.0 321.277313 120.0 327.005157 164.0 1443.914062 140.0 1729.268433 144.0 1757.389526 176.0 1835.815308 176.0 1923.985107 172.0 END IONS BEGIN IONS PEPMASS=322.151 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_C2_D11_BC5_01_15719.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=FAMCICLOVIR [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079001 SCANS=1013 45.146534 196.0 45.464035 180.0 45.735527 144.0 45.839226 140.0 46.491039 180.0 46.643158 156.0 46.899055 152.0 50.144169 164.0 50.295086 144.0 51.061611 200.0 51.440624 160.0 51.549171 152.0 52.688595 160.0 53.106941 172.0 53.308743 148.0 53.831711 176.0 53.960293 172.0 54.645226 188.0 56.038471 204.0 56.235313 188.0 56.655499 160.0 57.188572 184.0 57.751366 148.0 59.973045 148.0 60.329624 272.0 61.312157 160.0 62.71175 184.0 63.581619 180.0 63.688965 164.0 64.642975 236.0 65.611511 176.0 68.67408 156.0 69.687202 196.0 69.713783 184.0 70.400124 200.0 70.530441 156.0 70.880219 192.0 72.957947 244.0 75.084648 192.0 76.136879 176.0 76.997208 144.0 78.330231 148.0 79.247116 276.0 79.275467 192.0 80.135483 188.0 80.565445 140.0 80.756706 208.0 82.629349 172.0 82.88102 152.0 83.082268 196.0 83.210464 188.0 84.325951 200.0 85.23307 148.0 86.11734 160.0 87.496979 176.0 87.877182 172.0 88.303093 196.0 88.823792 168.0 89.231308 168.0 92.578583 160.0 93.032997 172.0 93.738869 156.0 93.800537 156.0 93.860306 208.0 93.974106 160.0 94.037788 156.0 94.449333 156.0 95.453941 144.0 95.677834 168.0 97.846916 168.0 99.614899 236.0 100.147705 148.0 100.419037 208.0 103.076096 300.0 103.289345 156.0 106.044273 200.0 106.11602 160.0 106.269844 180.0 106.374512 168.0 106.475121 264.0 106.925354 176.0 107.496201 160.0 107.971336 196.0 108.192734 216.0 108.447525 176.0 109.050995 932.0 111.169205 160.0 111.246857 244.0 111.51152 200.0 112.799377 156.0 112.902977 156.0 113.491653 144.0 113.663467 160.0 114.963654 160.0 115.224152 156.0 115.262604 176.0 115.288246 176.0 115.508469 216.0 116.307716 172.0 116.382858 176.0 116.885826 140.0 117.049423 184.0 117.841011 148.0 118.56591 152.0 118.748024 176.0 119.035637 520.0 119.058372 220.0 119.169151 140.0 119.397392 188.0 119.43219 144.0 120.098694 176.0 120.220871 164.0 121.050758 472.0 121.250916 184.0 121.516243 172.0 122.955345 228.0 125.009689 152.0 127.075134 372.0 128.740005 172.0 129.862534 172.0 130.43927 144.0 131.040955 112.0 131.055908 196.0 131.263428 200.0 131.322723 148.0 131.740448 156.0 133.045776 148.0 133.074936 436.0 134.613754 168.0 135.055161 180.0 135.861282 172.0 135.956421 164.0 136.000519 156.0 136.062836 54380.0 136.111771 176.0 136.236053 132.0 136.372452 116.0 136.434021 96.0 136.493393 152.0 136.744263 232.0 137.063477 2076.0 137.105255 152.0 138.066727 180.0 141.242279 148.0 142.347946 160.0 142.584259 236.0 142.988556 144.0 143.937347 156.0 144.059647 116.0 145.086151 2024.0 145.109756 140.0 145.902023 144.0 146.017441 144.0 147.07515 144.0 148.062729 5368.0 148.085205 648.0 148.315994 180.0 149.064255 784.0 149.092651 152.0 149.97612 176.0 150.079391 164.0 150.224838 144.0 150.529922 160.0 150.608063 208.0 151.077408 280.0 151.101868 140.0 153.417755 184.0 155.021851 148.0 155.059021 220.0 155.448364 160.0 155.562531 148.0 155.659363 160.0 155.77858 300.0 156.365372 152.0 157.337509 184.0 158.07785 136.0 159.072342 148.0 160.042648 172.0 160.083282 452.0 160.672852 156.0 161.041397 172.0 161.068741 196.0 161.430588 156.0 162.074249 724.0 162.098877 148.0 163.091232 180.0 163.284073 152.0 163.448212 180.0 165.655624 176.0 167.855652 268.0 168.480499 172.0 169.049088 176.0 169.227676 176.0 170.366211 156.0 172.751495 180.0 173.066589 708.0 173.099594 156.0 173.794205 176.0 174.078384 516.0 174.348282 180.0 174.458664 152.0 174.784805 140.0 175.099106 1380.0 175.532883 160.0 176.106537 500.0 176.822052 212.0 178.074905 368.0 179.073471 152.0 180.04425 172.0 180.707153 200.0 181.545563 160.0 181.567017 180.0 183.061172 344.0 183.257812 156.0 183.459946 168.0 184.493881 168.0 184.894196 148.0 185.082428 756.0 186.077652 1348.0 186.380234 152.0 187.088806 1460.0 188.095047 488.0 188.940369 208.0 189.112503 208.0 190.109512 704.0 190.384872 184.0 191.113022 268.0 191.272934 144.0 191.407822 176.0 191.710846 172.0 192.89212 152.0 193.107224 284.0 193.42598 152.0 197.214417 220.0 197.882996 212.0 200.093796 656.0 201.097946 532.0 201.912155 144.0 202.024857 176.0 202.109131 16656.0 202.61351 180.0 202.821396 176.0 203.111496 1940.0 203.415115 104.0 203.485214 192.0 204.113586 100.0 205.069656 172.0 205.115265 144.0 205.634384 152.0 206.584381 176.0 206.957932 184.0 208.108826 140.0 208.949783 184.0 209.056244 144.0 209.715759 216.0 211.179611 220.0 211.567352 188.0 212.045105 128.0 212.787872 156.0 212.962112 200.0 213.052155 156.0 213.744125 152.0 214.154602 172.0 214.349792 144.0 217.546539 168.0 217.91069 180.0 218.716461 200.0 220.119995 5420.0 220.435852 148.0 220.820175 212.0 221.050919 144.0 221.122437 640.0 221.275864 160.0 222.039993 156.0 222.120453 204.0 222.21405 196.0 224.866745 192.0 224.992111 168.0 225.219055 168.0 225.939484 192.0 227.95134 156.0 228.537674 152.0 233.246399 160.0 234.37851 232.0 235.117432 288.0 236.005386 160.0 236.164398 180.0 238.130096 1416.0 239.132584 504.0 239.765762 148.0 240.135727 140.0 240.185074 144.0 241.238052 148.0 242.569138 184.0 243.025024 144.0 243.071564 188.0 243.248459 188.0 244.438797 148.0 245.345154 160.0 246.253174 140.0 247.557297 168.0 249.773071 160.0 251.106003 124.0 251.603943 144.0 251.651306 156.0 251.99556 156.0 252.703781 152.0 252.975952 148.0 253.140579 172.0 253.644333 152.0 254.094635 148.0 254.58345 152.0 255.158554 144.0 256.415894 188.0 256.887787 168.0 256.977112 144.0 257.858459 176.0 257.919189 192.0 258.213348 176.0 259.558319 152.0 260.83609 148.0 262.063965 168.0 262.131744 14232.0 262.323242 152.0 263.133942 2064.0 264.139526 184.0 264.775635 164.0 264.867889 140.0 264.909058 184.0 265.025055 236.0 265.139587 140.0 265.216248 192.0 265.660492 168.0 268.953552 140.0 269.969635 204.0 270.483276 292.0 270.908966 196.0 271.456329 188.0 271.915619 156.0 272.089569 220.0 274.623352 140.0 275.223969 140.0 276.265045 200.0 276.60257 160.0 276.907196 228.0 278.137268 152.0 278.442719 164.0 279.047516 176.0 279.402679 116.0 279.925903 204.0 280.021057 188.0 280.141663 11352.0 280.220764 108.0 281.14505 1604.0 281.222748 172.0 281.509888 204.0 282.143982 380.0 283.922699 212.0 284.691193 200.0 287.9039 196.0 290.193298 144.0 293.472321 156.0 293.704224 196.0 295.10437 184.0 295.641388 148.0 295.733795 200.0 297.502533 140.0 298.388885 176.0 298.674286 148.0 300.865936 164.0 301.944 184.0 303.876862 180.0 304.428772 164.0 305.158447 160.0 306.874908 236.0 307.122498 144.0 308.250153 148.0 308.575226 160.0 309.940247 176.0 310.459045 144.0 313.17926 236.0 317.072754 148.0 317.881287 140.0 318.481262 140.0 318.790344 168.0 319.093567 136.0 319.182953 208.0 319.421814 144.0 319.455231 176.0 319.515717 180.0 319.648071 120.0 319.920227 156.0 320.015015 136.0 320.067383 144.0 320.13504 168.0 320.193359 96.0 320.257141 100.0 320.701508 180.0 320.747833 140.0 320.790619 172.0 320.857422 104.0 320.910645 132.0 321.006348 188.0 321.093262 100.0 321.162659 248.0 321.239929 192.0 321.28894 140.0 321.347748 244.0 321.426025 140.0 321.461121 160.0 321.486908 140.0 321.538757 156.0 321.655701 152.0 321.70163 148.0 321.745056 160.0 321.913757 236.0 321.953583 192.0 322.007355 600.0 322.053894 216.0 322.081879 712.0 322.111237 340.0 322.153778 180456.0 322.279785 236.0 322.360199 108.0 322.406189 216.0 322.482239 324.0 322.518097 192.0 322.593201 228.0 322.741364 3348.0 322.773346 224.0 322.834503 240.0 322.877319 300.0 322.923218 132.0 322.955841 192.0 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1933.95752 212.0 1962.587646 172.0 1969.541748 176.0 END IONS BEGIN IONS PEPMASS=326.233 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BISOPROLOL FUMARATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079009 SCANS=1088 45.88501 196.0 47.580254 168.0 49.834534 152.0 52.17836 144.0 53.133003 248.0 55.134731 228.0 57.260941 196.0 57.279945 128.0 62.263294 148.0 63.726063 172.0 64.127075 176.0 68.328087 180.0 71.56041 212.0 75.866127 180.0 76.150703 172.0 76.373177 144.0 76.585526 176.0 76.731903 208.0 77.099762 140.0 84.86956 192.0 85.479393 168.0 89.041435 192.0 90.895256 196.0 91.020538 144.0 91.052818 172.0 94.346756 156.0 95.77887 156.0 96.768967 168.0 98.096001 1124.0 99.035599 168.0 99.101028 136.0 99.658508 144.0 101.11422 184.0 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168.0 354.251038 160.0 355.064392 184.0 355.194611 172.0 355.363068 140.0 355.46579 176.0 355.919983 204.0 356.76532 168.0 357.131958 140.0 357.60788 164.0 357.890228 168.0 358.300751 160.0 358.900024 148.0 360.311584 172.0 360.542053 192.0 360.882263 144.0 361.266785 236.0 361.415558 164.0 361.506531 116.0 361.725891 168.0 362.195435 144.0 362.365906 196.0 362.979919 152.0 363.268158 296.0 363.332672 148.0 363.719727 148.0 364.068329 132.0 364.384277 156.0 365.635315 148.0 365.787537 156.0 365.903473 124.0 366.282562 140.0 367.090546 168.0 367.361328 164.0 367.746704 180.0 368.090302 148.0 368.208679 176.0 368.476074 144.0 368.605988 168.0 368.911743 152.0 369.129669 168.0 370.230988 160.0 371.408386 132.0 371.692261 152.0 371.849609 176.0 372.772064 104.0 373.447906 164.0 373.932678 172.0 374.128998 196.0 374.864655 164.0 374.903168 236.0 375.392487 116.0 375.574005 164.0 375.92688 148.0 376.013855 172.0 376.44693 108.0 376.674103 140.0 376.886139 104.0 377.775787 168.0 378.693146 176.0 378.794342 160.0 378.844208 176.0 379.57431 160.0 379.94519 144.0 380.003387 152.0 380.236206 192.0 380.342316 108.0 380.582825 164.0 381.510254 184.0 382.763031 156.0 384.054535 120.0 384.419708 176.0 384.570465 152.0 384.657776 140.0 385.595184 180.0 385.774994 228.0 385.907898 156.0 386.335266 116.0 386.917297 172.0 387.758118 244.0 388.504486 180.0 388.845856 140.0 389.04361 104.0 389.11145 132.0 390.109589 124.0 390.29541 140.0 390.34259 148.0 391.141235 168.0 391.775208 172.0 392.571381 192.0 392.598999 140.0 393.10788 164.0 393.589447 160.0 393.952789 140.0 394.061951 256.0 394.228821 168.0 394.54953 160.0 394.806549 156.0 395.162537 196.0 395.751221 136.0 395.917114 108.0 396.44342 124.0 397.167633 132.0 397.464569 144.0 397.520111 140.0 397.714569 200.0 398.311676 144.0 398.687622 160.0 398.862488 248.0 398.96994 140.0 399.421722 144.0 401.047699 160.0 401.562042 184.0 401.637817 152.0 401.858246 288.0 402.019623 160.0 402.200409 112.0 403.868713 308.0 404.064117 160.0 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428.291656 140.0 428.458954 104.0 429.066376 172.0 429.4086 156.0 429.68396 128.0 429.832428 152.0 429.992035 164.0 430.491516 220.0 430.949524 168.0 432.139099 164.0 432.33606 136.0 432.38739 148.0 432.420502 152.0 432.884155 184.0 432.954559 176.0 433.462097 176.0 435.295502 124.0 435.359375 188.0 436.215729 156.0 436.30719 104.0 436.361237 228.0 437.216187 140.0 438.250793 144.0 438.546661 148.0 438.609192 176.0 438.705078 168.0 439.015991 132.0 439.810455 152.0 439.901825 208.0 440.107941 244.0 440.932709 120.0 441.020691 128.0 441.083649 168.0 441.159393 120.0 441.216644 140.0 441.286804 188.0 441.369446 136.0 441.402191 172.0 441.946167 156.0 442.27655 212.0 442.35849 132.0 442.518738 112.0 442.70697 144.0 442.960724 264.0 443.057159 96.0 443.290039 184.0 443.399017 168.0 443.428345 168.0 443.486969 300.0 443.780457 200.0 443.851654 96.0 443.916504 120.0 444.017853 176.0 444.048584 156.0 444.236572 180.0 444.311554 184.0 444.372375 160.0 444.707794 132.0 444.864288 116.0 445.036285 192.0 445.205841 244.0 445.256561 112.0 445.287292 200.0 445.36908 164.0 445.407379 348.0 445.48349 228.0 445.584839 256.0 445.669983 208.0 445.776276 104.0 445.848541 216.0 445.926788 268.0 445.958649 448.0 445.994507 220.0 446.024963 148.0 446.137634 404.0 446.19693 212.0 446.256317 240.0 446.313812 252.0 446.376862 292.0 446.413391 304.0 446.462616 204.0 446.57251 312.0 446.636261 252.0 446.683105 232.0 446.739594 140.0 446.819489 152.0 446.874084 160.0 446.913513 168.0 447.023773 220.0 447.072723 124.0 447.139526 396.0 447.225983 116.0 447.294952 308.0 447.353851 132.0 447.393372 292.0 447.421661 204.0 447.497406 276.0 447.559937 316.0 447.615082 132.0 447.679749 256.0 447.744385 436.0 447.788269 488.0 447.807404 420.0 447.860321 584.0 447.929993 388.0 447.968658 460.0 448.019196 732.0 448.052216 968.0 448.158173 236768.0 448.302185 252.0 448.454071 396.0 448.550568 1248.0 448.612671 768.0 448.671692 276.0 448.766144 256.0 448.797638 620.0 448.856445 11596.0 448.90448 588.0 448.915466 516.0 448.996857 384.0 449.036682 360.0 449.161041 164540.0 449.312469 204.0 449.463898 572.0 449.57016 480.0 449.699646 184.0 449.733582 428.0 449.792725 176.0 449.861053 1136.0 449.908997 532.0 449.937439 464.0 449.980316 420.0 450.028534 456.0 450.091827 688.0 450.155884 219068.0 450.29834 204.0 450.389526 132.0 450.469269 212.0 450.547577 516.0 450.612579 380.0 450.69397 224.0 450.762848 140.0 450.787903 344.0 450.853119 3596.0 450.901733 672.0 451.02597 232.0 451.067841 228.0 451.157715 78364.0 451.299866 484.0 451.345367 100.0 451.423279 188.0 451.478943 384.0 451.543823 260.0 451.578186 332.0 451.593048 432.0 451.656738 280.0 451.71524 152.0 451.805481 272.0 451.866821 436.0 451.905304 624.0 451.993286 388.0 452.082397 176.0 452.152649 19092.0 452.258789 168.0 452.324036 196.0 452.44397 156.0 452.539764 140.0 452.613617 136.0 452.654999 320.0 452.782257 152.0 452.845398 148.0 452.883636 312.0 452.917267 188.0 452.982483 144.0 453.050842 112.0 453.098633 124.0 453.145508 164.0 453.196045 328.0 453.260956 280.0 453.305237 216.0 453.35025 132.0 453.386383 152.0 453.441376 196.0 453.494873 208.0 453.554443 156.0 453.615448 204.0 453.648254 268.0 453.733337 100.0 453.763306 316.0 453.808899 124.0 453.876129 240.0 453.954681 104.0 453.973022 124.0 454.018127 208.0 454.051697 172.0 454.099915 244.0 454.134491 304.0 454.198303 192.0 454.25174 152.0 454.486938 104.0 454.544861 224.0 454.659698 140.0 454.90625 108.0 455.037537 188.0 455.157166 108.0 455.189819 140.0 455.272797 140.0 455.607605 152.0 455.714081 184.0 455.881012 128.0 456.10144 276.0 456.245697 96.0 457.013855 104.0 457.409332 192.0 457.721954 120.0 459.986359 104.0 460.354553 96.0 462.161285 108.0 463.093781 128.0 463.249725 112.0 464.043091 100.0 464.204285 120.0 464.818451 176.0 465.073303 156.0 465.926056 124.0 466.435181 128.0 467.043732 136.0 468.087769 132.0 468.259247 152.0 468.865082 128.0 469.405548 164.0 469.830322 100.0 479.236328 140.0 491.306244 148.0 496.816895 104.0 501.948792 112.0 510.162262 164.0 531.051331 140.0 569.062561 144.0 599.122742 104.0 608.864197 168.0 617.765869 156.0 621.129333 188.0 639.460876 96.0 642.00354 184.0 659.365845 100.0 684.041565 112.0 689.662659 164.0 705.621277 96.0 711.506042 108.0 721.388306 112.0 739.371582 148.0 766.2724 132.0 770.562988 232.0 775.260681 176.0 814.963562 144.0 925.320374 96.0 943.552612 96.0 952.645264 260.0 965.838623 100.0 1146.521851 160.0 1235.664673 176.0 1247.988647 144.0 1287.207886 192.0 1295.368286 188.0 1301.493042 200.0 1301.880737 172.0 1330.836792 140.0 1346.189453 168.0 1349.101685 156.0 1360.346313 172.0 1369.49231 116.0 1392.718506 232.0 1410.340088 148.0 1418.116699 152.0 1430.781372 148.0 1467.366943 160.0 1474.87854 216.0 1480.04248 184.0 1482.187134 200.0 1484.126343 172.0 1487.586426 180.0 1489.375488 320.0 1490.374268 156.0 1511.431885 208.0 1512.035522 176.0 1512.724365 164.0 1514.489868 192.0 1528.409302 188.0 1534.609253 168.0 1540.009399 148.0 1540.26709 144.0 1542.759888 148.0 1545.998047 188.0 1549.740967 208.0 1552.900024 188.0 1553.407715 224.0 1568.586426 204.0 1568.68103 180.0 1579.39624 160.0 1593.284546 152.0 1603.06311 188.0 1603.915894 156.0 1604.633423 188.0 1624.843506 180.0 1625.838501 152.0 1633.439209 184.0 1660.975952 180.0 1665.674805 176.0 1672.448975 168.0 1677.213989 152.0 1678.534668 188.0 1688.244019 172.0 1689.757202 140.0 1692.744751 176.0 1719.198364 164.0 1733.587402 144.0 1737.650391 180.0 1738.969727 180.0 1740.646729 140.0 1742.515503 160.0 1744.958984 224.0 1745.042114 180.0 1757.727539 144.0 1765.0448 152.0 1776.331299 188.0 1780.321045 140.0 1781.888428 152.0 1788.206909 184.0 1788.829712 172.0 1789.317993 216.0 1793.470947 236.0 1799.519409 168.0 1800.346924 160.0 1804.588745 192.0 1805.036377 112.0 1812.756958 156.0 1820.637695 176.0 1822.531982 192.0 1825.838745 196.0 1829.029297 160.0 1830.808472 136.0 1831.984131 168.0 1839.522461 144.0 1844.251343 164.0 1844.638184 164.0 1852.272095 148.0 1855.288452 160.0 1856.411621 192.0 1865.057129 172.0 1869.159302 152.0 1869.727295 156.0 1870.579346 148.0 1873.033447 152.0 1874.420532 176.0 1875.756348 168.0 1885.708374 192.0 1897.775635 160.0 1898.451904 180.0 1899.952515 160.0 1904.075562 176.0 1906.881714 196.0 1912.326294 184.0 1913.571045 148.0 1921.2229 152.0 1922.374634 164.0 1922.531738 148.0 1923.139771 144.0 1924.810059 180.0 1928.828857 148.0 1934.908691 208.0 1943.989258 192.0 1945.522827 192.0 1950.769653 196.0 1952.026978 140.0 1957.200928 140.0 1961.359131 204.0 1961.5354 172.0 1963.087158 144.0 1966.871948 152.0 1971.659058 208.0 1972.781616 180.0 1975.186768 144.0 1975.469849 140.0 1977.451904 160.0 1978.62915 160.0 1980.231934 184.0 1990.083984 152.0 1993.859253 192.0 1996.997681 164.0 2001.037598 212.0 2002.275391 184.0 END IONS BEGIN IONS PEPMASS=385.237 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079011 SCANS=2253 44.899391 176.0 44.999474 164.0 45.864754 216.0 46.735558 192.0 46.863544 160.0 46.928967 164.0 47.582962 160.0 47.812519 204.0 48.2673 244.0 49.181904 184.0 51.838146 152.0 51.876842 216.0 52.168259 172.0 54.047958 176.0 54.501934 184.0 55.292427 164.0 55.549263 176.0 55.966881 264.0 62.557274 188.0 63.681534 180.0 63.765739 152.0 63.886585 152.0 64.430206 160.0 64.799782 192.0 65.302223 204.0 65.745277 208.0 66.254608 156.0 66.603371 156.0 67.398392 148.0 67.740326 232.0 68.359299 152.0 68.895378 128.0 69.328659 228.0 69.368439 216.0 69.413208 160.0 70.408356 200.0 70.43174 148.0 72.750565 188.0 73.209641 224.0 73.47213 160.0 73.7556 184.0 74.113274 172.0 76.669098 272.0 76.850449 156.0 77.994011 152.0 78.09951 228.0 78.132935 160.0 78.154045 184.0 78.640427 236.0 79.254066 148.0 79.774071 140.0 80.242279 164.0 81.590401 144.0 81.640747 164.0 81.948547 172.0 83.214607 200.0 84.318489 160.0 85.251305 180.0 85.716866 144.0 86.174461 216.0 86.44812 148.0 87.843452 144.0 88.761749 144.0 89.266876 180.0 89.52845 276.0 90.86293 176.0 91.39431 124.0 93.259499 176.0 93.648155 144.0 93.92186 212.0 94.157326 172.0 94.675621 156.0 94.898453 144.0 95.381844 180.0 96.721909 148.0 97.066521 196.0 97.809341 164.0 97.941269 180.0 98.075256 168.0 98.458008 144.0 99.045425 176.0 99.082527 516.0 99.24955 196.0 99.582939 176.0 99.61274 172.0 100.082085 148.0 100.207565 172.0 100.532829 128.0 102.336632 152.0 102.63282 180.0 102.725586 152.0 104.63868 140.0 105.070869 604.0 105.178902 184.0 106.066635 172.0 106.349693 148.0 107.088303 512.0 108.089066 180.0 109.108032 312.0 109.471558 168.0 109.51738 140.0 110.627625 132.0 111.077652 128.0 112.543549 180.0 112.873177 164.0 113.061447 176.0 113.515007 188.0 114.054039 184.0 115.482605 160.0 115.985771 184.0 116.550194 160.0 117.077217 172.0 117.698257 144.0 119.049477 144.0 119.086685 452.0 119.924065 212.0 120.554779 188.0 120.758102 200.0 121.064178 828.0 121.100212 256.0 121.40197 204.0 121.592834 264.0 122.068733 324.0 122.29174 176.0 123.084686 172.0 123.1185 172.0 124.085464 204.0 124.24958 156.0 124.283752 188.0 124.909874 136.0 125.062004 172.0 125.098495 192.0 125.452698 144.0 125.963707 176.0 128.061737 156.0 128.685593 148.0 129.07283 264.0 129.268997 148.0 129.610672 164.0 130.009781 176.0 130.15506 324.0 130.277695 212.0 130.871292 144.0 131.085098 996.0 131.11731 148.0 131.16745 184.0 132.873428 144.0 133.102386 2140.0 133.977234 144.0 134.104599 524.0 134.12442 192.0 134.888458 156.0 135.0793 600.0 135.116516 340.0 135.810013 160.0 136.302185 192.0 136.853683 156.0 137.096954 420.0 138.099411 156.0 139.07428 192.0 139.656982 188.0 139.732269 188.0 141.07486 308.0 141.760529 176.0 142.07869 388.0 142.712372 168.0 143.08493 596.0 143.479004 140.0 143.69841 212.0 143.760452 184.0 144.054123 184.0 144.093918 304.0 145.062622 276.0 145.101212 1816.0 145.512573 144.0 146.080154 180.0 146.109909 184.0 146.457642 152.0 147.021805 140.0 147.080917 852.0 147.11702 912.0 148.083405 148.0 148.12207 156.0 149.095703 904.0 149.133759 176.0 149.208313 144.0 149.768753 168.0 150.092545 176.0 150.136765 188.0 151.110245 720.0 153.07988 168.0 153.195694 192.0 153.975128 168.0 154.129776 240.0 155.083633 872.0 155.219879 164.0 155.579636 164.0 156.092102 1012.0 156.698776 196.0 156.828354 164.0 157.101868 1496.0 157.629456 180.0 157.876938 144.0 158.069565 188.0 158.104446 280.0 158.337418 160.0 159.082367 332.0 159.11615 996.0 159.300583 224.0 159.426208 168.0 159.846146 156.0 160.032135 144.0 160.084991 304.0 160.120331 320.0 160.884552 152.0 161.056274 160.0 161.09639 2120.0 161.135086 540.0 161.501129 164.0 162.101425 136.0 163.062943 192.0 163.111298 616.0 163.147873 176.0 163.802429 208.0 164.014847 144.0 164.114502 184.0 164.599075 168.0 164.808533 172.0 165.09227 252.0 165.127045 352.0 165.49144 140.0 166.074341 148.0 166.131409 152.0 166.90007 212.0 167.084778 236.0 167.242218 148.0 168.065201 164.0 168.092316 160.0 168.299179 144.0 169.100525 1984.0 170.080276 168.0 170.110657 216.0 170.620605 152.0 170.995163 140.0 171.082153 784.0 171.117661 1516.0 171.878586 164.0 172.089417 184.0 172.117874 420.0 172.259766 144.0 173.095581 1356.0 173.131073 1072.0 174.102051 584.0 175.112076 4448.0 175.240005 172.0 175.735672 224.0 176.11792 756.0 176.771469 148.0 176.848206 188.0 177.092041 168.0 177.128433 488.0 177.552948 156.0 178.087296 144.0 178.129364 140.0 178.221893 140.0 179.088364 352.0 179.104446 188.0 180.108612 184.0 181.100281 752.0 181.234299 180.0 181.785019 168.0 182.107025 308.0 182.82666 148.0 183.116837 3680.0 184.121918 468.0 184.965073 172.0 185.096573 988.0 185.132599 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128.0 226.135162 368.0 226.166794 1160.0 226.693695 132.0 226.893082 204.0 227.140518 308.0 227.174545 268.0 228.159256 184.0 228.36882 180.0 229.130981 104.0 229.158966 396.0 230.11058 172.0 230.53949 200.0 231.137589 172.0 231.5681 180.0 232.133469 148.0 233.132446 272.0 233.997391 176.0 234.030884 168.0 234.137772 1108.0 235.147141 856.0 236.127289 184.0 236.157745 156.0 237.127838 752.0 237.160858 1356.0 237.201996 188.0 238.136459 488.0 238.166565 324.0 238.217697 160.0 238.703308 160.0 239.141968 1112.0 239.171829 604.0 239.80542 156.0 240.148987 304.0 240.182938 200.0 240.379028 160.0 240.990402 188.0 241.116714 128.0 241.158386 2832.0 242.160828 232.0 242.199982 152.0 243.177246 960.0 243.656342 100.0 244.193192 180.0 244.503738 176.0 245.125198 312.0 245.167068 188.0 245.977982 148.0 246.139343 152.0 246.290237 156.0 246.499557 140.0 247.146072 732.0 248.156464 144.0 249.11145 152.0 249.16423 3560.0 250.167755 1152.0 251.14418 920.0 251.17749 256.0 251.253204 188.0 252.150391 124.0 252.425003 228.0 253.159882 824.0 253.532959 244.0 253.953293 124.0 254.124817 160.0 254.154419 308.0 254.719574 200.0 254.986465 152.0 255.139038 324.0 255.175095 5272.0 255.409332 192.0 256.10321 160.0 256.14917 264.0 256.177338 2336.0 257.094727 148.0 257.14801 340.0 257.185455 132.0 259.170044 140.0 259.756714 140.0 260.158508 264.0 260.514282 180.0 260.578552 164.0 261.159393 140.0 261.858826 252.0 261.920013 248.0 262.326019 216.0 262.803314 148.0 263.179901 1632.0 264.127838 216.0 264.185303 1240.0 265.158875 1404.0 265.195648 12296.0 265.275085 116.0 265.624237 104.0 265.877441 184.0 266.166046 448.0 266.199738 2744.0 266.463531 120.0 266.881073 140.0 267.065674 216.0 267.11554 196.0 267.17511 46264.0 267.448242 152.0 267.767456 112.0 268.013855 180.0 268.06778 96.0 268.178406 7928.0 269.183899 1124.0 269.728943 184.0 269.817108 96.0 269.906311 108.0 269.974518 180.0 270.1203 112.0 270.178497 188.0 270.363312 140.0 270.697998 172.0 273.163696 156.0 274.176483 188.0 275.170654 116.0 278.057129 152.0 278.168518 164.0 278.648193 236.0 279.171814 252.0 279.209961 144.0 279.689056 140.0 280.184296 128.0 280.631012 176.0 280.968689 184.0 281.153778 152.0 281.191498 4828.0 281.705383 112.0 282.149445 120.0 282.198669 12288.0 282.30011 100.0 283.203949 7912.0 284.209442 1688.0 284.74884 140.0 284.88092 164.0 285.212769 136.0 286.167938 268.0 286.222656 132.0 287.505035 152.0 287.977692 196.0 288.352722 144.0 288.484558 156.0 289.066284 164.0 289.193451 544.0 290.199341 224.0 291.521393 144.0 291.844299 172.0 292.00415 232.0 292.184052 516.0 293.011719 172.0 293.189056 156.0 293.430908 188.0 294.157532 144.0 295.171875 292.0 295.179626 328.0 296.068787 148.0 296.174622 136.0 297.214813 100.0 297.728638 156.0 298.22818 144.0 299.217499 252.0 299.327667 184.0 301.988861 136.0 303.189789 160.0 305.077972 184.0 306.264557 168.0 307.206024 6904.0 308.210449 1136.0 309.216797 128.0 310.18924 268.0 312.421906 144.0 313.344299 148.0 315.030609 164.0 322.85733 168.0 322.986115 176.0 323.209351 232.0 323.265167 284.0 323.934662 168.0 324.022888 172.0 324.204681 360.0 324.318085 152.0 324.623047 192.0 324.8255 124.0 324.863129 256.0 324.928711 248.0 324.982758 272.0 325.025299 96.0 325.145813 192.0 325.217529 84800.0 325.312347 260.0 325.375946 108.0 325.613617 116.0 325.777069 164.0 325.808533 144.0 325.834656 96.0 325.91864 180.0 326.055176 232.0 326.099701 164.0 326.219971 15252.0 326.290314 216.0 326.542664 148.0 326.708038 168.0 327.098236 144.0 327.151917 136.0 327.223358 2324.0 327.586945 100.0 328.127197 108.0 328.162598 132.0 328.225494 620.0 328.338501 132.0 328.474121 104.0 329.494751 136.0 330.143341 176.0 330.653442 152.0 336.005859 148.0 336.797455 128.0 337.967865 176.0 341.73233 176.0 343.227722 228.0 344.229736 172.0 344.44873 132.0 345.262421 172.0 345.536133 180.0 346.162598 304.0 347.40329 152.0 347.744659 152.0 349.000275 172.0 350.880463 140.0 353.569855 164.0 354.483612 164.0 355.873322 168.0 357.67215 188.0 358.542175 208.0 362.1427 156.0 362.874054 228.0 365.399689 164.0 372.548737 232.0 380.073547 148.0 380.151154 148.0 381.915253 100.0 381.960693 200.0 383.257355 140.0 383.363068 108.0 383.950439 148.0 384.055786 144.0 384.466492 128.0 384.54657 140.0 384.588867 172.0 384.683929 220.0 384.943665 188.0 384.9823 192.0 385.107117 124.0 385.140381 156.0 385.239349 100436.0 385.332214 512.0 385.594696 156.0 385.701508 128.0 385.764099 212.0 385.879211 228.0 385.933502 128.0 385.996826 268.0 386.13559 108.0 386.179077 272.0 386.242004 18568.0 386.320496 176.0 386.427368 136.0 386.704498 108.0 386.888672 136.0 387.001068 164.0 387.245728 2992.0 387.319 104.0 387.412872 108.0 387.77536 180.0 388.154083 164.0 388.249115 556.0 388.431244 144.0 388.497986 120.0 388.643066 148.0 388.698273 200.0 388.852112 164.0 388.943298 108.0 389.259613 136.0 389.407593 152.0 389.729095 156.0 391.249451 116.0 391.77948 164.0 392.148682 104.0 399.726379 116.0 473.346619 96.0 699.398193 184.0 744.087952 148.0 753.683655 120.0 1255.354004 148.0 1274.693359 220.0 1392.630493 156.0 1641.462036 176.0 1655.822388 164.0 1685.253662 184.0 1728.611938 172.0 1764.485962 140.0 1766.16687 156.0 1772.814331 184.0 1810.28479 220.0 1822.321045 148.0 1834.780884 244.0 1837.185791 172.0 1841.197388 140.0 1847.539673 160.0 1855.332764 236.0 1858.394531 164.0 1858.489014 164.0 1873.68103 176.0 1877.835815 156.0 1938.193604 168.0 1985.985718 196.0 1986.43811 164.0 END IONS BEGIN IONS PEPMASS=273.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=N-[4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl]methanesulfonamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079012 SCANS=708 45.565971 164.0 57.366173 168.0 77.718239 172.0 80.24044 172.0 106.063232 544.0 106.210091 184.0 107.070992 248.0 116.048637 340.0 116.517876 156.0 117.060234 176.0 118.064384 160.0 119.06459 168.0 119.357956 144.0 127.5411 148.0 128.123917 144.0 131.064804 168.0 132.06752 344.0 133.075958 3512.0 134.083099 1036.0 134.127213 172.0 135.088959 344.0 141.604065 168.0 146.086838 160.0 149.126297 164.0 154.318497 204.0 174.897522 184.0 176.127563 1492.0 185.595337 156.0 198.067337 148.0 200.565292 200.0 202.467056 184.0 210.606796 200.0 213.069794 4580.0 213.40329 144.0 215.076096 508.0 228.886261 188.0 234.951126 176.0 244.270187 148.0 245.597122 152.0 248.437408 188.0 254.922714 148.0 254.967209 236.0 255.116486 13448.0 256.119904 1324.0 256.692596 168.0 257.113373 816.0 258.113464 132.0 273.125488 1096.0 274.132538 292.0 275.139099 176.0 434.148071 148.0 1647.83728 144.0 1768.692383 196.0 1894.915527 232.0 1923.448242 140.0 END IONS BEGIN IONS PEPMASS=332.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079013 SCANS=523 55.378777 196.0 60.996063 192.0 80.183418 148.0 100.097969 152.0 110.864883 160.0 112.018364 156.0 112.13636 180.0 113.008492 144.0 113.026886 316.0 131.064575 1196.0 132.065063 200.0 139.035095 272.0 140.033508 140.0 141.044785 296.0 142.415253 212.0 143.987183 160.0 144.979996 216.0 147.061417 176.0 154.054428 636.0 154.746567 144.0 155.064728 2348.0 155.410797 148.0 156.068588 208.0 157.057678 160.0 159.192505 156.0 164.703705 160.0 171.017731 160.0 171.716766 164.0 183.004227 144.0 185.918182 160.0 187.034943 116.0 192.082626 244.0 198.998428 156.0 199.035294 544.0 200.041428 188.0 202.444153 192.0 212.967453 148.0 215.066757 824.0 216.045654 216.0 216.071228 348.0 227.062241 160.0 232.094269 1384.0 233.095474 136.0 233.939438 180.0 235.094589 180.0 243.085953 1412.0 244.091476 668.0 245.076157 292.0 249.901505 144.0 249.951843 212.0 258.07251 804.0 258.171204 148.0 259.078674 176.0 260.074646 196.0 271.105774 1160.0 271.872345 188.0 272.088989 140.0 283.047455 164.0 283.7276 152.0 284.109894 180.0 286.127777 1572.0 287.126465 384.0 288.123047 116.0 289.1203 180.0 290.892914 200.0 294.297363 156.0 298.876617 192.0 301.064423 164.0 303.161926 192.0 308.885773 140.0 314.109619 320.0 316.111938 172.0 328.192749 136.0 328.640533 140.0 331.660156 144.0 331.739624 148.0 331.919769 224.0 332.000366 120.0 332.120728 17808.0 332.557648 100.0 333.122192 1552.0 333.195679 108.0 334.119843 1280.0 335.117279 140.0 335.196289 176.0 1484.939697 152.0 1721.188232 160.0 1863.511841 176.0 1875.127808 220.0 1950.849487 168.0 1986.171021 164.0 END IONS BEGIN IONS PEPMASS=362.151 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LEVOFLOXACIN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079014 SCANS=1021 46.046829 140.0 47.541706 248.0 47.677666 168.0 48.332687 164.0 48.397743 188.0 48.864094 164.0 49.50478 188.0 50.214497 160.0 51.876759 140.0 53.821129 160.0 54.061039 184.0 56.270954 140.0 56.899761 180.0 57.13586 188.0 58.252899 160.0 58.424683 196.0 62.454895 180.0 63.821274 172.0 63.96764 152.0 64.391769 148.0 67.484909 164.0 69.053726 204.0 70.901337 140.0 72.548569 160.0 73.311729 188.0 74.535255 144.0 75.28286 160.0 76.081062 164.0 76.117523 172.0 77.10527 180.0 77.507759 168.0 78.25248 204.0 79.408165 152.0 80.120964 144.0 80.235023 180.0 80.322403 144.0 80.921516 176.0 81.295692 236.0 81.654999 172.0 82.215973 184.0 82.459099 180.0 82.753952 216.0 83.975121 184.0 84.234306 220.0 85.47551 228.0 85.779388 172.0 85.860519 156.0 87.372002 140.0 87.737015 180.0 88.321503 160.0 90.544334 172.0 91.810036 144.0 92.090591 156.0 92.239624 184.0 92.348618 152.0 92.815887 164.0 93.392021 188.0 93.75782 236.0 94.358131 168.0 95.40696 168.0 95.432236 164.0 95.726051 188.0 96.326759 160.0 97.598686 172.0 98.077538 200.0 98.327553 144.0 98.809692 232.0 99.737762 172.0 100.205414 172.0 100.460594 140.0 100.584312 140.0 101.504616 144.0 101.9804 140.0 102.034676 160.0 103.11512 152.0 104.178902 144.0 104.45536 156.0 104.886185 160.0 104.995102 156.0 106.437798 152.0 107.050575 180.0 108.326981 176.0 111.049248 172.0 112.647789 172.0 112.892021 176.0 112.940666 240.0 113.012848 200.0 113.245453 164.0 113.270874 204.0 115.40329 244.0 117.225662 220.0 118.446342 172.0 119.851952 204.0 120.926369 200.0 121.062103 176.0 121.810005 140.0 122.6175 180.0 123.321556 216.0 124.153999 168.0 124.360329 152.0 126.392754 192.0 126.993134 152.0 127.04248 160.0 127.183853 156.0 127.307335 208.0 127.725365 216.0 129.130554 140.0 130.648041 152.0 131.815399 156.0 133.495667 148.0 136.944595 168.0 137.051193 144.0 137.135086 196.0 137.587616 144.0 137.823517 140.0 138.494614 152.0 139.170303 164.0 139.261215 196.0 139.330017 176.0 139.494522 148.0 141.547104 160.0 143.539749 152.0 143.619461 164.0 144.135117 236.0 144.288086 168.0 145.05481 156.0 145.839035 224.0 146.01033 192.0 146.062653 196.0 146.239105 120.0 147.229172 156.0 147.877106 236.0 148.611359 156.0 148.727844 276.0 149.160202 156.0 149.520172 196.0 149.960709 136.0 150.036331 268.0 150.558716 148.0 151.052429 188.0 151.08757 132.0 151.566559 156.0 151.813522 192.0 151.929214 148.0 151.988297 160.0 152.275513 208.0 152.447479 188.0 153.079697 156.0 153.296463 144.0 153.903275 144.0 155.001495 220.0 155.480103 148.0 155.696091 192.0 156.036514 176.0 156.848053 172.0 157.038803 152.0 157.77417 156.0 157.90387 152.0 158.023804 360.0 158.059296 140.0 158.677948 192.0 159.04921 248.0 160.027115 164.0 160.057327 144.0 161.215179 168.0 161.564102 172.0 161.655182 148.0 163.065216 176.0 163.952438 140.0 163.971252 192.0 164.017136 152.0 164.203262 164.0 166.00705 140.0 166.044678 156.0 167.236801 164.0 168.231781 148.0 169.639038 144.0 170.087799 180.0 171.059097 484.0 171.281296 164.0 171.771347 168.0 172.068848 112.0 172.277771 160.0 173.062225 152.0 173.379318 164.0 173.43959 176.0 174.071121 140.0 174.479126 148.0 174.689499 152.0 174.842392 180.0 175.045807 328.0 175.056107 124.0 175.064972 364.0 176.051254 340.0 176.078552 156.0 176.382401 160.0 176.451141 168.0 176.686508 172.0 177.054489 252.0 177.695908 164.0 178.027496 384.0 178.051605 296.0 179.035309 732.0 179.068298 160.0 179.182083 144.0 179.787354 172.0 180.043716 448.0 181.271515 240.0 181.700516 152.0 181.805161 176.0 181.993073 148.0 182.05751 224.0 182.369156 156.0 182.912491 168.0 184.317581 224.0 184.56897 252.0 184.885468 140.0 185.04245 156.0 185.072739 152.0 185.153473 152.0 185.52739 156.0 185.703644 184.0 186.053696 196.0 186.298096 220.0 187.029404 480.0 187.083252 104.0 187.451706 280.0 187.803391 156.0 187.998581 220.0 188.045135 172.0 188.491348 176.0 188.6772 176.0 189.027298 124.0 189.0681 220.0 189.405106 168.0 189.569489 188.0 189.607864 140.0 190.060608 588.0 191.061066 248.0 191.107162 204.0 191.175964 180.0 191.294312 164.0 191.839737 220.0 192.046036 308.0 192.113388 120.0 192.159653 152.0 193.041656 1320.0 193.076721 396.0 194.02977 1208.0 194.059906 472.0 194.337082 204.0 194.778397 112.0 195.025787 148.0 195.057205 288.0 195.086929 160.0 195.17868 148.0 195.643311 144.0 196.077835 176.0 196.10849 140.0 196.546326 172.0 197.733978 160.0 198.512787 156.0 198.6474 216.0 199.048401 648.0 199.536072 224.0 200.0569 440.0 200.381958 192.0 200.412949 180.0 201.017136 132.0 201.061646 308.0 201.083694 288.0 201.971268 204.0 202.059601 408.0 203.033569 520.0 203.060791 820.0 203.403702 144.0 203.476013 148.0 203.785583 176.0 204.048172 900.0 204.364227 132.0 204.436737 156.0 204.863815 144.0 205.042465 2820.0 205.077118 2828.0 205.154495 144.0 205.182999 144.0 205.336975 288.0 205.559494 160.0 205.582321 160.0 206.006363 448.0 206.051254 724.0 206.081619 956.0 207.036835 856.0 208.253448 160.0 208.986496 248.0 209.018143 304.0 209.052673 192.0 210.53476 136.0 211.088074 200.0 212.279404 168.0 212.775558 160.0 213.068253 212.0 213.10083 176.0 213.385666 180.0 214.045074 164.0 214.071289 192.0 214.82431 140.0 215.026321 784.0 215.060562 208.0 215.190903 136.0 215.636032 176.0 215.843597 292.0 216.0103 204.0 216.038437 308.0 216.071213 264.0 216.584015 144.0 217.042633 704.0 217.078796 276.0 218.053925 600.0 218.450897 188.0 218.999634 152.0 219.056976 5148.0 219.325439 188.0 219.874023 144.0 220.025116 236.0 220.063736 1664.0 220.44693 196.0 221.0186 764.0 221.071777 9136.0 222.033264 332.0 222.075439 1572.0 222.155304 148.0 222.68959 144.0 222.778702 156.0 222.968872 236.0 223.007507 156.0 223.709488 176.0 224.051956 168.0 224.176208 244.0 224.364868 176.0 224.391708 176.0 224.719772 232.0 225.068985 152.0 225.115158 144.0 225.218307 236.0 225.724548 224.0 226.074341 248.0 226.663284 196.0 226.939041 148.0 227.081589 136.0 227.118973 148.0 227.166962 144.0 227.968597 200.0 228.068436 304.0 229.055679 200.0 229.077133 100.0 229.962296 148.0 230.048279 180.0 230.802109 160.0 231.054352 292.0 231.091873 760.0 231.697983 180.0 231.970718 188.0 232.031342 144.0 232.076553 620.0 232.90834 200.0 233.016403 328.0 233.073273 3016.0 233.199158 112.0 234.023804 368.0 234.07959 708.0 234.709976 188.0 235.035034 4784.0 235.084229 452.0 235.548828 292.0 235.64238 112.0 235.928162 140.0 236.037964 656.0 236.085327 156.0 236.463455 164.0 237.039032 168.0 237.66777 176.0 237.870316 140.0 238.512299 176.0 238.619904 176.0 238.789017 156.0 239.105911 304.0 240.088486 156.0 240.986603 116.0 241.097656 1344.0 241.531006 164.0 242.051178 104.0 242.099823 652.0 242.174805 156.0 243.058411 204.0 243.095581 232.0 243.474304 156.0 243.729034 176.0 244.072952 828.0 245.071838 1500.0 245.144852 228.0 245.319397 196.0 245.880829 152.0 246.080734 180.0 246.177399 152.0 246.349182 188.0 246.567902 144.0 246.76796 144.0 247.034195 136.0 247.08844 3816.0 247.322845 180.0 248.089127 1072.0 248.675674 164.0 249.002182 160.0 249.046509 684.0 249.095749 180.0 250.020798 160.0 250.051743 216.0 251.049484 104.0 252.063751 156.0 252.250702 164.0 253.097519 204.0 253.124084 424.0 253.374115 152.0 254.033508 140.0 254.094452 152.0 254.13121 196.0 254.388916 152.0 254.871658 340.0 255.102798 740.0 255.60463 140.0 255.641174 164.0 256.105408 400.0 257.059479 220.0 257.112 112.0 257.517517 144.0 257.592407 180.0 258.023804 180.0 258.060028 224.0 258.090973 152.0 258.532379 196.0 258.714844 196.0 259.084045 380.0 259.60556 144.0 259.961639 140.0 260.083405 136.0 260.192749 208.0 260.350067 148.0 260.377167 200.0 260.456512 124.0 260.494598 144.0 260.562073 200.0 260.78714 176.0 260.872345 204.0 261.058655 300.0 261.104218 91232.0 261.220154 96.0 261.310059 156.0 261.355804 200.0 261.573914 108.0 261.63385 204.0 261.968506 108.0 262.069305 272.0 262.106842 12652.0 262.547424 196.0 262.889343 136.0 263.065338 18632.0 263.109955 1656.0 263.172058 108.0 263.318481 144.0 263.945679 140.0 263.994354 220.0 264.019928 116.0 264.067657 2416.0 264.11319 192.0 264.208282 140.0 264.328003 152.0 264.498413 104.0 265.060425 320.0 265.800171 124.0 266.63858 144.0 267.10611 148.0 267.300354 200.0 267.922211 164.0 268.078613 172.0 268.109894 396.0 268.144165 212.0 269.113708 576.0 269.168121 156.0 269.462067 176.0 269.981812 156.0 270.071777 300.0 270.123657 1744.0 271.081726 216.0 271.125641 412.0 272.088409 196.0 272.112213 260.0 272.97168 160.0 273.025116 184.0 273.103699 1300.0 273.143524 140.0 273.82486 264.0 274.105194 176.0 274.464142 216.0 275.066681 296.0 275.117065 668.0 275.563232 140.0 276.059326 176.0 276.117554 160.0 277.07782 340.0 277.768036 176.0 278.076599 172.0 278.574646 176.0 279.086456 168.0 281.091675 140.0 281.542328 168.0 282.131287 148.0 283.135498 144.0 283.207886 152.0 283.921753 156.0 284.049591 140.0 284.082733 144.0 284.156555 184.0 284.304199 204.0 284.586151 148.0 284.73053 256.0 284.982483 188.0 285.100891 348.0 285.590942 152.0 285.61496 140.0 286.089752 280.0 286.493073 188.0 287.083801 404.0 287.121948 212.0 288.04776 136.0 289.004913 156.0 289.04538 116.0 289.121033 492.0 290.073578 252.0 291.103088 192.0 291.174408 188.0 291.799652 216.0 294.003479 160.0 294.829926 232.0 296.097534 332.0 296.143494 764.0 297.052002 200.0 297.104431 196.0 297.140686 108.0 297.84491 200.0 298.064789 156.0 298.111237 120.0 298.151031 920.0 299.113739 188.0 299.173065 172.0 299.444275 148.0 300.07486 200.0 300.118774 152.0 300.153259 224.0 300.761353 152.0 300.799316 236.0 301.084808 420.0 301.119598 2612.0 302.005219 184.0 302.123322 800.0 303.084503 1784.0 303.117493 172.0 303.16156 180.0 303.421539 140.0 304.088562 184.0 304.914124 156.0 305.087341 172.0 306.218781 188.0 306.365082 152.0 306.438232 176.0 308.319885 176.0 308.908051 140.0 310.401886 216.0 311.275635 176.0 312.031036 148.0 312.080261 172.0 312.646606 156.0 312.988068 160.0 313.99469 116.0 314.152985 144.0 314.895874 140.0 315.109436 180.0 315.910309 152.0 316.145325 4168.0 316.294556 144.0 316.470551 172.0 316.660706 152.0 317.053955 200.0 317.144012 828.0 317.443909 148.0 317.577026 180.0 317.678772 316.0 317.970245 208.0 318.039093 168.0 318.071869 168.0 318.108551 636.0 318.162292 86824.0 318.275604 136.0 318.335266 176.0 318.384521 236.0 318.415375 108.0 318.503662 140.0 318.575104 168.0 318.609711 144.0 318.764496 100.0 318.80368 112.0 318.862976 160.0 318.94812 224.0 319.079163 116.0 319.164307 12468.0 319.283417 152.0 319.32373 112.0 319.437317 120.0 319.563538 112.0 319.608276 112.0 319.672821 132.0 319.746338 100.0 319.998047 164.0 320.048401 136.0 320.123322 16836.0 320.165405 1308.0 320.421661 160.0 320.525879 116.0 320.711121 136.0 320.994904 168.0 321.05127 236.0 321.086395 140.0 321.12677 2156.0 321.187622 300.0 321.288788 188.0 321.39093 184.0 321.781281 144.0 321.902679 176.0 322.11969 284.0 322.297668 104.0 322.734589 132.0 323.074097 112.0 323.13501 124.0 324.133545 276.0 324.241486 108.0 324.661743 228.0 324.9487 160.0 325.138855 168.0 327.987396 140.0 328.210907 152.0 328.257446 120.0 329.264618 140.0 330.305573 184.0 331.047516 140.0 331.090973 144.0 333.547241 112.0 333.579956 164.0 334.372894 140.0 334.620422 144.0 336.168152 184.0 336.888794 140.0 338.483398 180.0 339.942322 140.0 340.147858 204.0 341.23526 152.0 341.448517 184.0 342.795898 152.0 343.087067 216.0 343.148224 204.0 343.190308 216.0 344.140686 3076.0 344.397034 148.0 345.051086 156.0 345.091766 144.0 345.142242 828.0 345.761292 144.0 346.10321 188.0 347.113434 220.0 347.777496 164.0 349.92984 140.0 351.2901 184.0 352.167267 148.0 352.481079 160.0 353.262482 168.0 353.61795 164.0 354.011047 208.0 355.180359 148.0 356.734955 148.0 357.739349 148.0 358.23114 140.0 358.315521 244.0 358.432312 156.0 359.26062 196.0 359.487518 96.0 359.838196 100.0 359.878326 132.0 360.141296 216.0 360.242065 136.0 360.351074 128.0 360.391785 104.0 360.572144 176.0 360.642578 112.0 360.749969 136.0 360.857178 100.0 360.905029 124.0 361.00296 160.0 361.07605 172.0 361.107513 132.0 361.150085 152.0 361.290741 136.0 361.421753 112.0 361.58725 196.0 361.639282 96.0 361.699768 248.0 361.787384 224.0 361.822357 140.0 361.883759 216.0 361.95517 132.0 361.98407 336.0 362.066284 196.0 362.077759 600.0 362.153351 191764.0 362.244537 224.0 362.303894 144.0 362.422913 128.0 362.469574 188.0 362.52948 136.0 362.613068 248.0 362.641296 176.0 362.714691 136.0 362.776215 2564.0 362.813446 172.0 362.830475 268.0 362.869781 172.0 362.90976 252.0 362.941956 240.0 362.969055 240.0 363.036743 128.0 363.077576 140.0 363.089508 164.0 363.155029 48572.0 363.290924 216.0 363.349976 224.0 363.40152 244.0 363.669434 220.0 363.722717 176.0 363.789673 184.0 363.820984 256.0 363.845642 296.0 363.901093 120.0 363.928131 188.0 363.970337 168.0 364.008759 136.0 364.057159 148.0 364.113312 53048.0 364.156952 4264.0 364.238251 156.0 364.317505 216.0 364.377289 140.0 364.406677 272.0 364.460632 164.0 364.499481 100.0 364.809479 104.0 364.88028 292.0 364.984955 104.0 365.018372 124.0 365.115417 7148.0 365.255981 152.0 365.404327 160.0 365.508942 200.0 365.557861 148.0 365.590637 208.0 365.649963 116.0 365.736389 132.0 365.943481 100.0 366.025787 140.0 366.112457 532.0 366.334412 104.0 366.581482 112.0 366.617126 180.0 366.748169 136.0 366.876373 176.0 367.018707 116.0 367.06369 112.0 367.120117 144.0 367.286346 188.0 367.406494 152.0 367.480927 140.0 367.734009 112.0 367.81366 140.0 368.174011 144.0 371.050476 108.0 376.030243 148.0 377.623901 128.0 381.821838 128.0 402.076355 192.0 512.862671 164.0 589.783936 148.0 690.263306 148.0 1381.6427 148.0 1415.186523 156.0 1633.479248 136.0 1710.444092 188.0 1720.889038 172.0 1815.485107 224.0 1860.854858 176.0 1865.502563 212.0 END IONS BEGIN IONS PEPMASS=294.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ondansetron aka "9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079015 SCANS=1087 45.167892 220.0 45.786644 180.0 46.270054 188.0 47.691525 152.0 48.78355 180.0 50.221668 148.0 51.299351 212.0 52.293442 184.0 52.786831 160.0 54.652531 184.0 55.730431 144.0 55.763123 168.0 55.773525 144.0 56.802353 248.0 57.059151 236.0 57.123817 148.0 59.212456 164.0 59.67588 192.0 60.329567 192.0 61.170361 144.0 61.305862 184.0 61.452438 168.0 61.932362 144.0 62.056164 172.0 62.458187 188.0 62.645512 168.0 63.410278 140.0 63.664112 248.0 63.792809 144.0 64.276985 156.0 64.618912 184.0 65.740486 140.0 66.172058 240.0 66.332443 236.0 66.540092 220.0 67.391907 188.0 67.455482 184.0 69.189583 168.0 71.259354 164.0 71.466156 164.0 71.614296 180.0 71.737305 164.0 72.469086 196.0 72.504471 164.0 72.525009 212.0 72.874596 208.0 72.903481 160.0 73.243759 148.0 73.723183 144.0 74.619652 216.0 74.820946 160.0 75.500595 184.0 75.559601 164.0 75.614967 152.0 76.18544 216.0 76.881912 156.0 76.916824 140.0 78.689911 180.0 79.628433 180.0 81.421555 140.0 83.122101 172.0 84.30394 148.0 85.220131 156.0 85.608246 232.0 86.437088 152.0 86.648163 164.0 87.532272 156.0 89.732025 152.0 90.779541 196.0 91.113602 172.0 92.073624 140.0 92.106995 172.0 93.392242 180.0 94.929558 200.0 95.584183 188.0 95.640617 204.0 96.839462 184.0 98.36924 152.0 99.4562 188.0 99.608841 184.0 99.791672 148.0 100.381058 160.0 100.458839 236.0 101.420654 156.0 101.765701 180.0 102.246124 240.0 102.590561 216.0 103.058784 144.0 103.412674 164.0 105.187149 140.0 106.976715 144.0 107.14164 136.0 107.432137 156.0 108.515831 164.0 108.588409 168.0 109.500801 248.0 110.402374 164.0 110.579933 188.0 110.860832 140.0 111.673309 140.0 111.946899 212.0 112.492973 228.0 113.095398 144.0 113.110916 132.0 114.381699 140.0 115.0625 220.0 115.484833 180.0 115.882996 152.0 116.363419 160.0 117.568825 152.0 117.620628 256.0 117.966248 192.0 118.197662 156.0 118.836845 160.0 119.173386 148.0 119.723717 144.0 119.743317 164.0 121.671951 140.0 122.069641 156.0 122.232414 204.0 123.77536 164.0 124.342873 140.0 124.551575 144.0 125.666893 156.0 125.849915 148.0 126.171638 196.0 126.49601 176.0 127.170692 152.0 127.377266 164.0 127.575012 160.0 128.059036 332.0 128.081314 184.0 128.191711 224.0 128.859604 208.0 129.067535 172.0 129.243973 160.0 130.06691 160.0 130.461868 144.0 131.001205 192.0 131.131088 184.0 132.07634 204.0 132.22963 164.0 132.451721 156.0 135.100418 208.0 135.569016 360.0 136.165222 348.0 137.02356 148.0 138.687378 140.0 138.879654 192.0 139.057968 168.0 140.052521 176.0 140.153824 148.0 141.853073 188.0 142.073441 172.0 142.99794 168.0 143.016983 144.0 143.084137 972.0 143.41713 192.0 143.491028 160.0 143.958694 204.0 144.082031 756.0 144.173706 192.0 145.080856 148.0 146.064362 164.0 146.542068 172.0 147.512222 204.0 147.795181 176.0 147.86293 156.0 148.56076 144.0 148.934586 184.0 151.089493 164.0 152.025467 184.0 152.063614 148.0 152.246414 140.0 152.986496 140.0 153.071808 296.0 153.427521 176.0 154.06572 692.0 154.536377 236.0 155.073883 600.0 155.329132 168.0 155.540039 224.0 155.783401 148.0 155.900177 188.0 156.07962 496.0 156.625092 184.0 157.047897 176.0 157.073395 160.0 158.067413 168.0 158.094711 144.0 160.135788 160.0 160.793808 176.0 160.814011 140.0 161.362167 184.0 161.420319 216.0 162.126587 344.0 163.363098 168.0 163.604858 176.0 163.82132 208.0 163.991547 188.0 165.054031 176.0 165.077042 144.0 165.529984 224.0 166.260574 152.0 166.443954 148.0 166.817932 180.0 166.954193 160.0 167.073944 1788.0 167.409698 148.0 167.971558 180.0 168.081131 1556.0 168.11087 220.0 168.90921 140.0 169.089279 4828.0 169.429535 140.0 169.460617 164.0 169.62648 188.0 169.745743 196.0 169.763901 172.0 169.932495 164.0 170.020401 196.0 170.047592 216.0 170.097488 61548.0 170.192825 128.0 170.327164 128.0 171.001999 184.0 171.06839 2432.0 171.099716 6796.0 171.530167 216.0 172.071579 768.0 172.105759 384.0 172.13829 228.0 172.510559 108.0 172.645065 108.0 173.108627 180.0 174.324463 152.0 174.734634 140.0 174.778381 148.0 175.996109 168.0 176.245956 168.0 176.448914 148.0 177.559723 208.0 179.329071 140.0 179.536392 252.0 181.084427 280.0 181.279999 192.0 182.060715 144.0 182.096939 4572.0 182.388016 108.0 182.920563 124.0 183.101746 1504.0 183.293442 196.0 183.519073 152.0 183.710556 160.0 183.843796 116.0 183.957001 148.0 184.112991 43976.0 184.222427 140.0 184.346542 188.0 184.697601 188.0 185.115891 5416.0 185.148651 140.0 185.804459 164.0 186.122101 440.0 186.225204 108.0 186.409943 180.0 186.565475 248.0 186.825195 176.0 187.536636 148.0 190.350296 152.0 193.400879 272.0 193.927139 152.0 194.100418 220.0 195.098526 184.0 196.756119 164.0 197.084381 248.0 197.821228 224.0 198.089798 180.0 201.505325 144.0 201.745544 188.0 202.586014 196.0 203.16716 168.0 205.043823 164.0 206.422791 184.0 208.130447 176.0 209.025146 168.0 209.151031 164.0 209.171173 212.0 209.597412 144.0 209.78186 184.0 210.125046 148.0 211.99292 204.0 212.107605 14000.0 213.111496 1780.0 214.112823 240.0 215.224655 148.0 216.051773 160.0 216.728073 148.0 218.395538 140.0 219.485168 176.0 220.045761 144.0 220.341095 152.0 221.788147 172.0 222.477692 184.0 225.04863 148.0 226.453644 128.0 229.459076 156.0 229.658112 148.0 230.530609 180.0 231.065796 140.0 232.313934 156.0 233.288727 176.0 233.927551 144.0 234.149826 140.0 235.638397 184.0 237.122498 160.0 240.373047 216.0 248.246475 236.0 250.084335 140.0 250.402328 176.0 250.455872 144.0 251.083069 192.0 251.190308 144.0 253.070679 180.0 255.056595 164.0 256.077942 164.0 256.351929 160.0 257.573853 184.0 257.950897 176.0 258.184326 168.0 258.984436 172.0 259.801819 148.0 260.498047 140.0 260.765137 156.0 260.941925 176.0 261.262299 124.0 261.324646 144.0 261.987854 196.0 262.342346 184.0 262.542236 148.0 263.010071 148.0 264.821838 116.0 266.017212 152.0 266.173035 152.0 266.826111 240.0 270.541962 192.0 271.970428 144.0 272.82193 160.0 273.137604 140.0 273.542328 176.0 273.799164 144.0 276.157532 212.0 276.357422 168.0 277.074249 120.0 277.158691 296.0 278.266479 140.0 279.423065 212.0 280.948883 156.0 284.217621 164.0 285.907867 152.0 286.214203 188.0 288.616638 140.0 289.039429 212.0 289.347443 208.0 289.806183 188.0 291.083405 168.0 292.208466 272.0 292.295502 164.0 292.437592 120.0 292.48645 132.0 292.540039 100.0 292.615509 108.0 292.857452 204.0 292.91568 140.0 293.012573 188.0 293.093811 120.0 293.125977 256.0 293.176636 156.0 293.206818 164.0 293.246368 144.0 293.323425 112.0 293.536621 200.0 293.685455 184.0 293.720917 200.0 293.774109 112.0 293.804932 300.0 293.863281 152.0 293.909882 176.0 293.93573 448.0 293.992004 140.0 294.047852 260.0 294.078796 220.0 294.117249 244.0 294.162781 158784.0 294.351624 132.0 294.390839 304.0 294.455566 152.0 294.567444 240.0 294.682709 304.0 294.723511 3208.0 294.760986 236.0 294.809296 144.0 294.988586 164.0 295.074615 316.0 295.11911 220.0 295.164642 49684.0 295.297272 148.0 295.384125 108.0 295.417725 124.0 295.473236 112.0 295.583618 104.0 295.63623 228.0 295.727631 156.0 295.874695 100.0 295.949066 116.0 296.165985 3576.0 296.496918 120.0 296.586304 208.0 296.636597 136.0 296.677673 188.0 296.762054 100.0 296.794098 164.0 296.822205 100.0 296.850922 144.0 296.880646 184.0 296.943909 168.0 296.991486 152.0 297.082336 244.0 297.137085 140.0 297.171143 332.0 297.229156 280.0 297.271057 352.0 297.320282 116.0 297.550781 208.0 297.744568 128.0 297.789764 144.0 297.966614 148.0 298.118958 152.0 298.151428 96.0 323.158051 168.0 343.006805 160.0 422.884857 140.0 1358.785278 144.0 1368.825562 176.0 1434.376953 184.0 1475.920532 176.0 1567.28064 160.0 1582.722656 208.0 1588.579468 248.0 1637.78833 212.0 1661.359863 160.0 1662.62561 192.0 1707.436768 168.0 1746.042725 232.0 1747.515015 148.0 1748.188965 292.0 1761.036255 268.0 1768.025513 144.0 1775.338989 168.0 1779.349854 204.0 1796.829956 140.0 1810.320068 164.0 1816.659912 156.0 1827.296143 140.0 1860.96228 144.0 1884.648315 216.0 1887.362427 156.0 1904.573608 164.0 1911.606934 148.0 1915.611938 148.0 1927.319946 156.0 1978.4021 172.0 END IONS BEGIN IONS PEPMASS=370.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Amisulpride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN1CCCC1CNC(=O)c2cc(c(N)cc2OC)S(=O)(=O)CC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079016 SCANS=1043 44.935413 160.0 45.187927 148.0 45.96051 188.0 46.419067 172.0 46.455688 220.0 46.813148 168.0 47.419727 140.0 47.999874 172.0 48.266373 176.0 48.303715 324.0 48.648766 168.0 49.315994 172.0 50.110268 176.0 50.261135 148.0 50.316181 216.0 50.52676 204.0 50.991863 156.0 51.18961 148.0 51.627712 152.0 52.290524 148.0 53.465714 148.0 53.494823 148.0 53.523945 200.0 55.423252 172.0 56.311367 180.0 56.841324 164.0 57.018524 152.0 57.083168 160.0 57.501976 172.0 58.411091 152.0 58.637959 216.0 58.973736 152.0 59.282887 216.0 59.302811 164.0 59.361065 140.0 60.196651 140.0 60.625156 148.0 60.947334 148.0 60.958797 148.0 63.084167 152.0 63.651363 148.0 63.980484 156.0 64.56768 164.0 65.013046 168.0 65.061203 144.0 65.311882 240.0 65.464775 188.0 65.493767 152.0 65.534042 172.0 65.729141 176.0 66.483231 172.0 66.496216 160.0 66.756027 108.0 66.834229 148.0 66.879799 196.0 67.838654 276.0 67.940323 140.0 68.262245 140.0 68.380699 188.0 68.875336 248.0 69.027382 176.0 70.099739 212.0 70.283165 212.0 70.415039 148.0 70.563759 156.0 70.752815 172.0 70.933731 160.0 71.331566 168.0 71.635658 180.0 71.796272 204.0 72.555473 188.0 72.884743 156.0 73.046013 144.0 73.35276 176.0 73.376625 144.0 73.591599 200.0 73.606972 156.0 74.507889 260.0 74.850159 156.0 75.800217 196.0 75.909424 140.0 76.21666 180.0 77.205048 160.0 77.646378 156.0 77.739357 164.0 79.838089 176.0 80.042732 160.0 80.763733 160.0 81.405334 344.0 81.662331 216.0 83.533714 136.0 84.081078 156.0 84.289261 160.0 84.759521 148.0 84.981384 144.0 85.203537 168.0 85.328506 216.0 85.433334 184.0 85.680023 224.0 85.735298 144.0 85.87542 140.0 86.204033 144.0 86.894684 164.0 86.922516 180.0 87.493111 308.0 87.90316 144.0 88.480713 196.0 88.596825 148.0 90.154778 200.0 90.338181 216.0 90.639206 148.0 91.187645 140.0 91.2827 220.0 91.610062 160.0 92.247429 160.0 92.321999 148.0 93.806168 180.0 93.848579 144.0 93.910294 164.0 94.526566 144.0 94.929489 256.0 95.123505 160.0 95.17981 192.0 95.879898 144.0 95.938591 144.0 96.044693 380.0 96.526276 200.0 96.6632 172.0 97.596886 168.0 98.099655 288.0 98.663513 176.0 99.422142 196.0 99.74588 156.0 100.008438 144.0 100.189644 192.0 100.29409 164.0 100.524612 144.0 100.602448 144.0 100.782196 228.0 101.204224 180.0 101.402542 144.0 101.583 224.0 101.659248 148.0 102.032845 144.0 102.256119 200.0 102.378929 212.0 102.46151 152.0 102.776031 164.0 103.169868 140.0 103.299294 208.0 103.331657 156.0 104.110138 132.0 105.207489 168.0 105.716423 164.0 106.128143 152.0 106.347649 160.0 106.499588 144.0 107.970352 112.0 108.041489 272.0 108.606995 200.0 109.053062 220.0 109.114723 144.0 109.36747 144.0 109.463242 148.0 109.540298 148.0 110.005318 176.0 110.098274 364.0 110.860756 148.0 111.846085 184.0 111.942604 188.0 112.033173 196.0 112.11232 14812.0 112.278114 136.0 112.650497 208.0 112.917595 144.0 113.117699 1284.0 113.328262 188.0 113.896812 160.0 113.933983 120.0 114.187996 172.0 114.379486 144.0 114.4757 168.0 114.667023 144.0 115.476196 160.0 115.619537 172.0 116.039375 208.0 116.260307 180.0 116.689911 240.0 116.74366 192.0 117.318542 204.0 118.258171 144.0 118.323112 148.0 118.342896 124.0 118.630737 144.0 118.776024 164.0 119.079895 204.0 119.854332 160.0 120.041084 184.0 121.048767 152.0 121.419525 220.0 121.781662 164.0 122.027779 148.0 122.047562 284.0 123.145012 196.0 123.164886 140.0 123.237793 172.0 123.352715 168.0 124.039825 172.0 124.105423 176.0 125.049538 372.0 125.481689 192.0 125.617722 160.0 125.760529 188.0 125.78508 140.0 125.967484 164.0 126.126839 188.0 127.085152 160.0 127.118988 140.0 127.260399 156.0 127.383911 140.0 128.014511 200.0 128.132111 184.0 129.138794 1256.0 129.637878 180.0 129.780685 148.0 129.878204 152.0 130.123276 152.0 130.13945 148.0 130.312286 128.0 130.777969 196.0 131.247253 144.0 131.397781 308.0 131.525574 168.0 131.804733 172.0 132.014496 140.0 132.607437 168.0 134.375793 176.0 134.521179 164.0 134.574875 196.0 135.705673 168.0 135.944595 140.0 135.98172 284.0 136.056 152.0 136.404449 172.0 136.587906 192.0 136.976883 188.0 137.247223 212.0 137.303192 196.0 137.837769 188.0 137.914886 180.0 138.000946 340.0 138.01825 1072.0 138.457687 168.0 139.960571 148.0 140.01947 360.0 140.179642 140.0 140.48143 140.0 140.523895 172.0 140.822662 136.0 140.967804 152.0 141.022156 192.0 141.49762 196.0 141.630234 168.0 141.928345 172.0 142.010529 124.0 144.307465 240.0 144.869202 160.0 145.116776 156.0 145.311432 148.0 145.659851 124.0 145.870132 120.0 146.236145 200.0 146.349274 152.0 146.963898 188.0 146.988022 144.0 147.030777 1028.0 148.04129 156.0 148.376358 240.0 148.776642 144.0 148.966064 208.0 149.047165 2080.0 149.228531 204.0 149.656738 156.0 149.720047 220.0 150.027069 156.0 150.053894 520.0 150.651794 144.0 151.035568 140.0 151.113846 156.0 151.382141 164.0 151.939484 140.0 151.995926 148.0 152.016541 216.0 152.319992 148.0 153.035721 160.0 153.624649 160.0 154.044296 172.0 155.118317 1884.0 155.296783 172.0 155.574692 160.0 156.122818 324.0 156.419876 152.0 156.447266 172.0 156.571762 148.0 156.957382 156.0 157.689453 188.0 158.45015 152.0 158.492737 156.0 158.763474 188.0 158.873825 152.0 160.047531 172.0 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2000.763428 140.0 END IONS BEGIN IONS PEPMASS=447.214 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=OLMESARTAN MEDOXOMIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCc1nc(c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C(C)(C)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079017 SCANS=1110 175.150452 196.0 177.105057 204.0 177.282562 148.0 178.079422 364.0 179.084335 556.0 180.082367 408.0 181.086365 348.0 182.087357 168.0 186.540268 220.0 190.065079 344.0 191.07579 376.0 192.068939 140.0 193.073318 184.0 195.113663 180.0 205.049377 144.0 206.082626 380.0 206.617004 172.0 206.69426 176.0 207.022995 128.0 207.057816 140.0 207.090317 2956.0 208.0952 592.0 218.892731 140.0 231.08075 168.0 234.469543 204.0 235.100815 268.0 236.102844 148.0 303.175934 172.0 325.157349 148.0 343.006561 268.0 357.197418 296.0 370.178467 180.0 385.20871 164.0 392.591431 196.0 401.19693 184.0 403.982941 184.0 404.971619 156.0 407.026672 112.0 428.279663 204.0 429.20282 1880.0 429.260529 140.0 430.202637 916.0 431.200012 132.0 447.216705 392.0 448.21933 308.0 450.316071 140.0 END IONS BEGIN IONS PEPMASS=353.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Itraconazole!2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079018 SCANS=2341 45.040874 220.0 46.561558 172.0 46.841751 220.0 47.666752 140.0 47.849686 264.0 47.965405 188.0 48.866962 168.0 49.049397 164.0 50.331711 200.0 50.553642 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351.969238 228.0 352.084717 256.0 352.138 204.0 352.188354 204.0 352.262238 180.0 352.307953 172.0 352.3685 216.0 352.508026 160.0 352.5448 408.0 352.632294 368.0 352.71521 236.0 352.774109 200.0 352.810181 236.0 352.859833 284.0 352.937286 240.0 353.038452 360.0 353.129211 159704.0 353.237732 200.0 353.273438 452.0 353.314972 188.0 353.342957 156.0 353.40387 204.0 353.43808 244.0 353.448975 276.0 353.484436 612.0 353.524323 348.0 353.629791 82800.0 353.743713 684.0 353.803162 320.0 353.906952 312.0 353.947754 468.0 354.007233 328.0 354.127594 116632.0 354.266449 272.0 354.308105 184.0 354.464203 280.0 354.533234 256.0 354.559845 348.0 354.627899 49952.0 354.737091 204.0 354.766266 176.0 354.782349 200.0 354.793945 228.0 354.857666 260.0 354.872894 328.0 354.913391 524.0 354.985291 192.0 355.032532 192.0 355.075409 124.0 355.126678 24468.0 355.247559 272.0 355.281097 380.0 355.313324 252.0 355.404633 124.0 355.441589 360.0 355.471466 148.0 355.508362 208.0 355.554535 304.0 355.627167 6960.0 355.712372 104.0 355.753693 132.0 355.871826 108.0 355.927612 260.0 355.954651 276.0 356.033295 192.0 356.126984 1148.0 356.20401 132.0 356.282227 232.0 356.31073 272.0 356.381378 156.0 356.425537 120.0 356.476074 272.0 356.513672 360.0 356.539642 384.0 356.588562 112.0 356.622284 124.0 356.663177 396.0 356.755829 316.0 356.80835 168.0 356.885376 184.0 356.974915 168.0 357.042877 156.0 357.067444 192.0 357.132385 116.0 357.172394 136.0 357.222656 140.0 357.299744 112.0 357.35965 152.0 357.412262 116.0 357.490204 156.0 357.538513 200.0 357.585785 124.0 357.819122 164.0 357.937805 96.0 357.967834 128.0 358.028473 116.0 358.081116 116.0 358.170624 260.0 358.373962 164.0 358.480133 112.0 358.566132 128.0 358.670349 144.0 358.775024 156.0 358.975739 148.0 359.165253 168.0 359.330292 100.0 359.606445 104.0 359.711456 156.0 359.98819 160.0 360.544952 112.0 360.930237 136.0 362.140686 104.0 363.185028 140.0 363.632751 168.0 364.177032 1832.0 364.248566 192.0 365.173157 428.0 365.361664 144.0 366.153381 156.0 366.196533 180.0 367.125732 112.0 367.983887 176.0 368.252411 144.0 368.493591 96.0 369.378265 100.0 369.510406 216.0 370.400604 156.0 373.046082 96.0 373.639771 272.0 374.154724 288.0 374.637634 196.0 374.801392 184.0 375.160858 124.0 375.648071 172.0 375.795074 144.0 375.83667 172.0 375.937012 160.0 376.17746 5380.0 376.933258 156.0 377.179749 1416.0 377.219604 256.0 377.39325 188.0 378.07016 260.0 378.188843 464.0 378.224152 372.0 379.194092 160.0 380.125214 148.0 383.067139 200.0 390.254303 172.0 391.090393 192.0 391.23999 160.0 391.862244 220.0 392.206116 3212.0 392.668213 120.0 393.213501 916.0 393.647675 128.0 394.099335 212.0 394.18692 6352.0 394.221252 3648.0 394.761871 96.0 395.115417 188.0 395.19101 1148.0 395.224518 1148.0 396.193451 288.0 396.657288 156.0 397.196442 168.0 404.244171 5520.0 405.247894 1076.0 405.34021 168.0 406.222351 216.0 406.247925 588.0 407.255096 196.0 408.890167 168.0 414.227386 400.0 415.218781 112.0 416.450714 248.0 420.238831 1944.0 421.23999 676.0 422.241486 288.0 430.564575 144.0 431.250031 180.0 431.688324 112.0 432.076263 100.0 432.240479 17876.0 432.374481 168.0 432.745728 108.0 432.901855 172.0 433.090118 100.0 433.185455 224.0 433.243011 5016.0 433.353333 156.0 433.674042 96.0 434.244263 948.0 434.344482 164.0 435.065277 148.0 435.257019 372.0 435.542938 144.0 435.607422 100.0 435.788055 148.0 436.003326 144.0 436.128815 140.0 436.590302 144.0 439.015167 140.0 444.875824 156.0 449.226257 148.0 449.929108 100.0 450.250122 13740.0 450.309875 192.0 450.523041 148.0 450.939911 148.0 451.085083 168.0 451.252777 5632.0 451.567108 152.0 452.257294 724.0 461.146149 152.0 463.225647 200.0 521.201355 100.0 547.487854 132.0 580.152283 148.0 582.158325 152.0 582.350403 180.0 598.334656 132.0 636.198608 220.0 638.196838 204.0 707.247803 128.0 740.40625 140.0 932.871033 188.0 1079.827026 148.0 1270.63916 160.0 1362.308228 180.0 1498.392578 156.0 1504.137695 144.0 1511.170166 156.0 1519.73938 148.0 1570.425049 168.0 1581.898071 220.0 1622.727661 252.0 1633.681885 204.0 1649.665039 168.0 1657.207764 160.0 1658.796143 140.0 1661.83728 148.0 1669.285767 140.0 1700.050171 180.0 1702.118774 156.0 1747.214233 180.0 1755.143311 152.0 1758.672119 144.0 1786.399292 168.0 1794.855103 212.0 1795.572754 180.0 1823.629883 156.0 1824.173828 176.0 1846.188354 180.0 1866.683594 148.0 1868.65332 168.0 1869.160889 140.0 1873.603638 184.0 1873.905151 220.0 1883.955933 156.0 1894.388672 176.0 1909.569946 176.0 1910.89209 144.0 1912.771851 152.0 1965.717529 144.0 1978.71936 140.0 1996.296753 160.0 1998.796387 192.0 1999.294678 172.0 END IONS BEGIN IONS PEPMASS=727.229 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one" [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079019 SCANS=2343 199.377747 140.0 213.659393 144.0 300.182281 168.0 322.15683 152.0 328.463928 148.0 333.645966 160.0 333.824127 192.0 341.169647 160.0 354.112762 196.0 414.783081 144.0 415.116302 168.0 415.198578 3836.0 416.200531 1176.0 417.206909 340.0 417.906036 156.0 428.061401 164.0 429.039429 100.0 436.353302 148.0 442.046753 156.0 525.105408 168.0 579.376404 148.0 703.230042 144.0 707.082947 144.0 724.714539 164.0 726.226929 156.0 726.62854 148.0 726.868347 196.0 727.129517 124.0 727.227905 12532.0 727.379883 156.0 728.061707 184.0 728.230286 5648.0 728.366577 120.0 728.415039 108.0 728.547302 108.0 729.047058 120.0 729.229858 10344.0 729.352478 472.0 729.467163 152.0 730.227966 2716.0 731.050537 136.0 731.230103 924.0 731.63269 188.0 731.834106 96.0 732.226746 492.0 734.110474 140.0 1009.247375 144.0 1653.927979 176.0 END IONS BEGIN IONS PEPMASS=705.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC(C)n1ncn(c2ccc(cc2)N3CCN(CC3)c4ccc(OCC5COC(Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079020 SCANS=2352 45.36866 204.0 45.509689 172.0 45.818871 152.0 46.577789 144.0 47.266277 172.0 49.073021 164.0 49.553818 204.0 52.982113 144.0 53.724854 124.0 53.7425 156.0 54.121067 160.0 54.820274 148.0 54.969212 176.0 55.480968 204.0 55.667919 148.0 56.115799 140.0 56.2635 152.0 58.37146 224.0 59.637318 156.0 60.212002 200.0 60.978909 180.0 61.218491 172.0 62.451759 196.0 63.129921 140.0 63.772007 168.0 63.939003 172.0 64.847763 176.0 66.189728 176.0 67.556885 204.0 68.393761 364.0 69.318619 232.0 69.393211 180.0 70.75103 144.0 72.988319 216.0 73.938499 152.0 74.068619 152.0 74.676231 248.0 74.810448 176.0 75.357147 140.0 75.742928 276.0 76.576653 168.0 77.913063 192.0 77.949966 168.0 78.672089 208.0 78.984863 140.0 79.878876 236.0 80.491966 180.0 81.024963 148.0 82.042145 160.0 83.585281 168.0 84.060875 164.0 85.880821 148.0 86.275986 156.0 87.865715 164.0 88.333321 180.0 88.90419 140.0 93.969948 196.0 94.826599 140.0 96.772667 144.0 98.68335 168.0 99.940628 172.0 102.159386 144.0 102.997948 152.0 103.137367 148.0 104.05098 156.0 104.962494 160.0 105.066513 152.0 105.757195 172.0 106.222328 168.0 107.045074 320.0 108.625504 180.0 109.026222 164.0 112.260635 172.0 113.576126 152.0 114.021996 156.0 114.304825 180.0 114.749985 156.0 115.05584 188.0 116.062782 164.0 116.580109 188.0 117.055511 228.0 117.071693 184.0 117.637634 164.0 118.064812 252.0 118.710091 188.0 118.758492 140.0 119.072174 1652.0 119.579765 164.0 120.079765 612.0 120.100502 140.0 121.066505 160.0 121.081841 188.0 121.755119 172.0 122.067474 304.0 122.278358 156.0 122.928474 176.0 123.768448 196.0 124.216125 152.0 124.580177 184.0 125.465897 184.0 125.769272 176.0 126.982895 196.0 127.844635 160.0 128.06076 128.0 129.068344 780.0 130.066589 784.0 131.051086 164.0 131.072449 432.0 132.039459 144.0 132.080566 988.0 132.545364 160.0 132.965027 156.0 133.047653 152.0 133.065033 212.0 133.091949 164.0 133.178543 148.0 133.504898 204.0 134.060165 488.0 134.094254 204.0 134.419418 140.0 135.067169 408.0 136.074814 144.0 136.095261 176.0 136.181183 144.0 136.967361 188.0 137.086182 220.0 138.118103 176.0 138.277206 152.0 138.723984 140.0 139.222 388.0 140.910889 176.0 142.073303 164.0 143.091965 184.0 144.080673 1852.0 145.030197 176.0 145.063553 352.0 145.087372 600.0 145.334763 184.0 145.536377 184.0 145.747742 156.0 146.059967 960.0 146.096954 4668.0 146.210617 144.0 147.068756 132.0 147.10231 520.0 147.552994 140.0 148.076309 1368.0 148.104309 140.0 149.06459 136.0 149.08165 424.0 149.230728 156.0 149.498291 180.0 151.01088 188.0 151.779831 208.0 152.044769 148.0 152.956619 144.0 155.075882 160.0 156.080673 448.0 156.372345 200.0 157.091248 324.0 157.824203 220.0 158.094299 576.0 158.337189 144.0 158.49501 172.0 158.975479 1224.0 159.068771 392.0 159.629593 148.0 160.074936 408.0 160.108124 336.0 160.231155 144.0 160.430237 164.0 160.93988 148.0 160.973297 640.0 161.091599 208.0 161.336533 148.0 162.089569 1408.0 162.69693 172.0 163.091873 440.0 164.01207 168.0 164.071609 624.0 164.353149 104.0 165.071564 144.0 166.039581 144.0 166.427063 152.0 166.583725 168.0 167.010406 152.0 167.074722 184.0 167.121033 176.0 169.672775 200.0 170.095123 344.0 171.067398 232.0 171.102814 276.0 172.075775 2876.0 172.112671 976.0 173.082199 940.0 173.460602 140.0 173.644135 152.0 173.835648 188.0 173.922256 188.0 174.062622 172.0 174.091446 13756.0 174.174332 160.0 174.29332 176.0 174.355606 200.0 174.960587 188.0 175.068924 116.0 175.095093 2008.0 176.081238 176.0 176.100769 344.0 177.504974 144.0 178.089844 820.0 179.083206 124.0 180.008957 200.0 180.706589 152.0 181.864243 208.0 182.092453 140.0 182.52243 216.0 182.648834 164.0 184.072891 272.0 184.096115 160.0 184.739395 176.0 185.023544 144.0 185.083099 160.0 185.126434 164.0 185.158936 196.0 185.508453 204.0 185.988571 196.0 186.090073 300.0 186.182953 148.0 186.971756 1400.0 186.999664 148.0 187.063568 196.0 187.093613 156.0 187.127609 188.0 187.970825 244.0 188.069519 172.0 188.108444 1476.0 188.967087 836.0 189.076416 432.0 189.110336 336.0 189.251785 188.0 189.97319 160.0 190.085587 552.0 190.249741 148.0 190.828491 144.0 190.964157 164.0 191.005417 172.0 191.096069 560.0 191.814606 152.0 192.101913 6848.0 192.173218 208.0 192.405304 152.0 192.73674 144.0 193.106735 1292.0 193.137604 204.0 193.646881 224.0 194.1073 112.0 194.850754 196.0 200.107452 6920.0 200.138229 160.0 200.999466 160.0 201.077484 496.0 201.110016 844.0 201.730957 192.0 202.089188 132.0 202.10994 168.0 202.452454 184.0 203.025436 188.0 203.093262 8928.0 203.263184 248.0 203.978867 140.0 204.09906 1224.0 204.596176 152.0 205.104294 272.0 205.588074 188.0 206.115082 244.0 206.224945 152.0 206.588089 188.0 207.09761 168.0 208.267838 140.0 209.055588 148.0 211.028564 176.0 211.369873 160.0 213.071823 156.0 213.107895 268.0 215.09346 1736.0 216.099136 692.0 217.105026 124.0 218.117828 4576.0 218.681076 112.0 219.120163 608.0 219.210541 164.0 220.030731 220.0 221.823227 156.0 222.107407 164.0 223.100906 124.0 224.104034 172.0 224.23674 164.0 225.439438 156.0 226.004593 168.0 227.098022 152.0 228.999435 292.0 229.109787 1376.0 229.486633 144.0 230.079254 120.0 230.110413 724.0 231.12355 428.0 231.316452 144.0 231.555664 160.0 232.121933 264.0 232.565277 192.0 232.964996 176.0 233.141296 188.0 233.507141 148.0 233.650101 144.0 235.161514 140.0 236.026047 176.0 237.158752 172.0 237.996246 132.0 238.147781 180.0 238.444733 172.0 240.138062 140.0 240.607086 164.0 240.705887 156.0 240.990799 192.0 241.144562 156.0 242.103821 268.0 243.121216 1196.0 244.130615 1592.0 245.138611 1824.0 245.417084 120.0 245.915207 160.0 246.005722 156.0 246.140671 1112.0 248.484299 160.0 249.137299 148.0 249.989365 176.0 251.117294 144.0 251.649307 148.0 252.127487 220.0 252.396179 152.0 255.606216 176.0 255.688965 152.0 255.948624 140.0 256.00528 15724.0 256.636353 116.0 256.709625 100.0 257.007263 2156.0 257.129852 104.0 258.001678 10144.0 258.148102 276.0 259.005707 1020.0 259.155609 6296.0 259.997467 1448.0 260.159973 1076.0 261.169464 464.0 263.84201 244.0 264.167328 232.0 265.079315 144.0 265.17453 216.0 265.951691 152.0 266.071808 152.0 266.471283 148.0 267.131226 212.0 267.358978 152.0 267.958099 148.0 269.009033 296.0 269.053894 156.0 269.445801 200.0 270.014557 152.0 270.134827 600.0 270.967102 200.0 271.01474 160.0 271.155701 5320.0 271.233582 152.0 272.157074 1032.0 273.077789 172.0 273.16629 584.0 274.078552 220.0 274.157654 156.0 275.064636 164.0 276.386566 160.0 278.421936 140.0 278.916962 148.0 279.084839 1272.0 279.755249 144.0 280.09079 280.0 280.147217 124.0 281.103027 224.0 281.919861 164.0 282.025909 204.0 284.015472 108.0 284.123047 152.0 284.34787 220.0 285.169525 1092.0 285.226532 252.0 286.165375 1184.0 287.182281 232.0 288.179352 148.0 289.174683 156.0 290.237885 208.0 291.582153 144.0 291.786102 168.0 292.157837 492.0 293.102051 200.0 293.160919 224.0 294.109192 104.0 295.117096 144.0 295.14447 168.0 296.043671 332.0 296.143738 184.0 296.822266 176.0 298.03653 276.0 298.165741 660.0 298.340668 112.0 298.384491 168.0 299.174133 3212.0 300.178711 864.0 301.186859 444.0 301.69754 156.0 303.701019 152.0 306.11087 168.0 306.138641 176.0 306.185181 292.0 306.215363 160.0 307.123016 244.0 310.162781 396.0 310.798309 168.0 310.968933 136.0 312.030914 908.0 314.0271 204.0 317.000854 200.0 318.746704 212.0 319.140015 104.0 319.511139 144.0 320.153259 436.0 320.294281 172.0 321.156586 1616.0 322.165771 3480.0 323.165649 524.0 324.719177 176.0 327.018585 156.0 330.334564 168.0 331.168121 288.0 332.131226 168.0 332.162537 332.0 332.515808 164.0 333.159393 144.0 333.867279 280.0 334.172302 544.0 335.151031 12572.0 335.254272 172.0 335.45108 144.0 335.724976 232.0 336.147736 5752.0 336.224792 244.0 337.15274 1888.0 337.21405 172.0 337.890533 200.0 338.161682 3452.0 338.30304 168.0 338.439545 208.0 339.160858 552.0 340.1716 104.0 340.739166 204.0 341.470337 136.0 342.897797 176.0 346.162994 132.0 346.372284 196.0 346.761322 240.0 347.177917 568.0 348.044861 140.0 348.09314 148.0 348.182495 21628.0 348.951813 120.0 349.183441 4356.0 350.178467 780.0 351.077576 148.0 351.158173 112.0 351.189636 140.0 352.115051 196.0 354.618011 144.0 354.824188 156.0 355.803345 168.0 356.329132 188.0 356.746277 180.0 358.166595 1228.0 359.166229 276.0 360.174133 148.0 361.164093 164.0 362.162567 148.0 362.203064 156.0 362.236877 208.0 363.179657 348.0 364.05603 188.0 364.177399 2956.0 364.505646 196.0 365.17923 964.0 366.053833 152.0 366.177338 176.0 366.278534 228.0 366.747192 156.0 367.605286 140.0 367.822815 140.0 373.586151 200.0 374.158691 1084.0 375.164642 152.0 375.206085 272.0 375.939575 240.0 376.176941 26344.0 376.250519 168.0 376.461426 148.0 376.489441 160.0 376.734711 192.0 376.867035 196.0 377.179718 6272.0 377.220886 3084.0 377.885895 96.0 377.949646 144.0 378.077209 120.0 378.184601 948.0 378.227661 2552.0 378.29068 104.0 379.231873 496.0 379.372253 112.0 379.70285 96.0 379.887238 100.0 380.068085 204.0 380.220581 108.0 383.63562 148.0 384.53656 140.0 387.217804 176.0 387.343903 204.0 387.676941 176.0 388.211487 224.0 388.6651 220.0 389.088959 200.0 390.189606 532.0 390.22699 416.0 390.46701 120.0 390.632385 180.0 390.722229 164.0 390.802551 152.0 390.981262 128.0 391.111389 128.0 391.200775 248.0 391.23111 172.0 391.5 148.0 391.660187 112.0 391.702209 140.0 391.864563 156.0 391.895996 188.0 391.98468 216.0 392.041504 112.0 392.073517 252.0 392.132385 124.0 392.208618 88332.0 392.331818 192.0 392.461426 132.0 392.572357 148.0 392.683533 104.0 392.741974 116.0 392.827393 176.0 392.911133 152.0 393.030121 112.0 393.072479 164.0 393.111084 168.0 393.212189 23432.0 393.300842 152.0 393.335846 108.0 393.617218 132.0 393.654907 164.0 393.822205 248.0 393.976532 132.0 394.188263 8328.0 394.21814 7480.0 394.371185 116.0 394.428314 200.0 394.486603 140.0 395.190765 2536.0 395.216827 2048.0 395.294678 104.0 395.394775 132.0 395.511566 172.0 395.58075 152.0 395.612549 136.0 395.748596 176.0 395.797852 144.0 395.981689 220.0 396.093781 120.0 396.132202 156.0 396.196472 436.0 396.230286 420.0 397.007385 132.0 397.19104 104.0 397.453979 112.0 397.58847 124.0 397.630981 96.0 398.059723 156.0 400.173157 160.0 400.338287 140.0 402.222931 284.0 403.235992 600.0 403.402496 160.0 404.244781 16828.0 404.362061 220.0 405.247498 4896.0 406.226227 828.0 406.422211 156.0 407.081085 196.0 407.228668 204.0 408.032776 152.0 408.232483 204.0 408.334351 148.0 411.196655 124.0 411.727753 160.0 413.029175 180.0 414.227478 1016.0 414.385315 144.0 415.231903 728.0 415.690918 164.0 416.240265 248.0 416.888855 180.0 417.083954 152.0 418.212402 128.0 419.232513 288.0 419.654022 112.0 420.071442 136.0 420.129852 144.0 420.238647 7704.0 420.303375 136.0 421.240082 2856.0 422.140533 224.0 422.212982 144.0 422.243927 236.0 422.593109 112.0 424.776947 140.0 430.217194 448.0 430.915039 200.0 431.22757 412.0 431.629913 96.0 431.836853 172.0 431.917816 160.0 431.954803 148.0 432.014709 176.0 432.159821 156.0 432.240021 28780.0 432.965088 144.0 433.24295 6944.0 434.247559 896.0 435.237915 104.0 435.588959 136.0 435.647797 140.0 436.261169 140.0 444.03598 144.0 446.099091 152.0 447.097473 268.0 447.848419 132.0 448.109741 128.0 448.2341 756.0 449.087677 392.0 449.238342 388.0 449.812927 152.0 450.009888 212.0 450.09317 276.0 450.249969 23348.0 450.444702 104.0 450.76535 132.0 451.251068 5500.0 451.313721 340.0 451.437195 128.0 452.25592 1352.0 453.256561 240.0 453.327148 212.0 453.860382 104.0 454.198273 128.0 459.10495 160.0 461.10434 264.0 463.220673 196.0 464.62674 144.0 465.03009 144.0 465.601105 172.0 466.920471 140.0 467.262329 176.0 468.04364 164.0 468.827606 268.0 469.534637 192.0 470.289642 224.0 473.105743 216.0 473.398102 188.0 474.060883 168.0 475.105011 172.0 475.596771 140.0 478.735107 144.0 479.680542 232.0 481.469421 188.0 491.796478 96.0 498.514191 192.0 499.3797 128.0 506.303223 164.0 507.728333 204.0 509.326141 144.0 511.503571 128.0 513.742065 156.0 514.983337 188.0 520.806274 180.0 521.980591 164.0 523.623413 152.0 526.405212 140.0 528.80072 212.0 528.983826 144.0 530.688049 200.0 535.91394 152.0 539.518433 176.0 539.939209 144.0 542.742004 104.0 543.937683 176.0 545.021912 124.0 546.71051 148.0 547.499146 144.0 547.98822 188.0 548.496216 148.0 550.357605 164.0 552.105286 196.0 553.246948 156.0 554.080505 160.0 556.087463 204.0 556.786987 140.0 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388.136566 228.0 388.213318 31536.0 388.360535 104.0 388.45517 168.0 388.502472 124.0 388.770752 96.0 388.921204 204.0 389.216003 4400.0 390.217468 2496.0 391.217773 280.0 391.40094 156.0 391.743927 140.0 393.696869 148.0 394.483124 164.0 415.993408 124.0 422.381775 196.0 447.684967 144.0 492.949707 144.0 542.909668 160.0 543.535339 172.0 700.124084 112.0 959.755554 260.0 1072.665527 176.0 1081.064087 208.0 1083.323608 176.0 1144.043701 148.0 1163.793823 168.0 1164.785278 192.0 1167.007568 168.0 1169.830933 168.0 1186.225464 160.0 1210.0896 152.0 1225.536377 156.0 1238.088989 168.0 1253.903564 160.0 1256.364136 144.0 1260.974976 192.0 1297.119385 168.0 1297.248413 192.0 1300.325439 172.0 1313.002075 200.0 1317.00769 208.0 1321.352173 168.0 1329.551514 256.0 1340.331543 172.0 1344.342163 212.0 1348.973511 164.0 1356.959717 212.0 1364.580566 176.0 1365.146729 152.0 1372.185913 148.0 1373.019165 216.0 1385.38501 140.0 1399.220581 160.0 1401.372925 160.0 1402.587646 220.0 1403.034912 176.0 1403.176514 140.0 1406.44397 200.0 1409.812256 160.0 1442.041748 176.0 1442.794556 140.0 1442.885254 168.0 1446.175781 192.0 1453.759155 112.0 1461.3302 164.0 1464.481689 168.0 1468.178101 152.0 1470.069946 148.0 1470.214966 144.0 1473.093384 140.0 1475.347778 152.0 1479.984131 204.0 1485.85498 144.0 1486.844849 148.0 1487.934814 160.0 1496.284058 144.0 1498.348022 208.0 1499.711914 156.0 1500.760376 220.0 1502.88916 236.0 1505.243408 224.0 1509.887817 152.0 1513.51709 160.0 1514.283691 140.0 1515.94165 188.0 1518.794678 156.0 1527.128784 172.0 1527.307617 160.0 1529.322876 208.0 1529.688721 144.0 1530.264771 140.0 1534.191284 148.0 1535.665039 140.0 1535.80542 156.0 1537.943359 216.0 1541.418579 188.0 1544.279907 152.0 1547.612549 160.0 1548.044189 168.0 1555.990601 188.0 1558.256714 160.0 1560.197998 152.0 1560.787598 140.0 1562.407837 156.0 1563.706177 144.0 1564.099731 172.0 1565.08374 160.0 1568.818115 148.0 1569.235962 180.0 1572.509644 220.0 1574.84668 240.0 1575.186401 172.0 1578.094604 180.0 1579.083008 184.0 1583.483521 188.0 1583.681519 152.0 1586.367676 184.0 1587.834473 160.0 1595.314209 220.0 1601.011108 216.0 1603.002563 140.0 1606.550537 200.0 1609.910889 176.0 1615.233765 148.0 1618.034668 152.0 1621.462891 140.0 1625.72937 140.0 1627.182251 180.0 1628.29834 208.0 1628.643799 196.0 1631.367798 156.0 1633.402222 232.0 1634.271118 188.0 1638.320679 164.0 1643.578369 160.0 1645.700195 164.0 1648.713135 168.0 1649.19812 188.0 1651.470093 176.0 1651.931152 140.0 1656.404541 172.0 1656.436646 108.0 1657.298706 172.0 1659.738403 192.0 1660.784546 160.0 1662.374756 164.0 1665.02124 172.0 1666.093384 264.0 1666.223389 188.0 1666.678345 172.0 1668.417603 188.0 1671.223511 144.0 1672.501221 156.0 1673.461792 168.0 1681.107544 168.0 1687.683105 200.0 1688.860718 180.0 1689.17981 252.0 1692.117676 148.0 1692.789062 172.0 1692.969238 152.0 1694.402588 224.0 1696.992554 156.0 1697.36145 172.0 1702.640137 176.0 1705.784912 156.0 1706.598755 176.0 1707.939209 140.0 1710.901611 196.0 1712.210815 272.0 1713.948975 156.0 1716.05896 188.0 1716.413574 148.0 1725.338745 200.0 1727.513672 160.0 1729.317505 176.0 1730.153564 204.0 1731.337524 192.0 1731.652344 152.0 1735.522217 164.0 1737.288818 172.0 1747.69043 204.0 1748.089844 192.0 1750.453979 172.0 1754.636597 140.0 1755.35376 176.0 1756.379517 176.0 1756.67981 180.0 1759.659058 192.0 1761.521362 196.0 1765.591797 192.0 1766.712646 164.0 1767.540894 196.0 1770.588013 144.0 1772.280151 152.0 1772.464478 152.0 1773.126587 144.0 1773.310913 144.0 1773.654541 160.0 1777.546021 200.0 1779.039917 212.0 1780.27417 208.0 1780.375 168.0 1780.878906 160.0 1782.983154 204.0 1783.080078 148.0 1783.769287 188.0 1784.837036 208.0 1786.266724 160.0 1789.203735 156.0 1789.279419 196.0 1790.567749 156.0 1792.202026 152.0 1793.73584 188.0 1800.367432 144.0 1810.024414 152.0 1810.701904 176.0 1813.430054 236.0 1814.862671 164.0 1815.608887 176.0 1815.668213 208.0 1816.049927 184.0 1816.906616 200.0 1820.148804 152.0 1824.362061 188.0 1826.293213 208.0 1826.556885 140.0 1827.79895 160.0 1828.718018 168.0 1836.010864 152.0 1839.09082 156.0 1839.944458 168.0 1841.09436 192.0 1842.062256 216.0 1842.147705 156.0 1844.061646 144.0 1847.815674 148.0 1849.49292 160.0 1849.629883 140.0 1849.963745 204.0 1850.177734 164.0 1855.043579 140.0 1855.189331 156.0 1855.283569 196.0 1857.633301 204.0 1858.731445 140.0 1860.027344 164.0 1861.057495 140.0 1862.142334 176.0 1863.032837 216.0 1865.825928 144.0 1866.00647 152.0 1869.765381 192.0 1872.959717 176.0 1878.334106 252.0 1878.727905 260.0 1878.994019 208.0 1881.997559 192.0 1884.208496 176.0 1885.444214 204.0 1888.651733 160.0 1892.130493 176.0 1892.831787 172.0 1894.364746 148.0 1896.305664 152.0 1898.568481 152.0 1899.678711 140.0 1905.442993 192.0 1905.599487 212.0 1905.81665 176.0 1906.485718 144.0 1906.598755 176.0 1907.424438 188.0 1909.458984 172.0 1909.859009 160.0 1910.850708 216.0 1911.20752 188.0 1912.06897 164.0 1913.958008 160.0 1915.62146 144.0 1919.787598 180.0 1920.546387 172.0 1922.526855 144.0 1922.63147 180.0 1925.267944 148.0 1927.408203 212.0 1928.544189 192.0 1928.754028 176.0 1929.357178 152.0 1938.249512 156.0 1939.454102 244.0 1941.887573 216.0 1942.492798 208.0 1942.738403 140.0 1944.435181 192.0 1945.485229 180.0 1948.9104 188.0 1949.83313 176.0 1950.659302 156.0 1951.521973 156.0 1951.86377 144.0 1953.147705 164.0 1953.543579 152.0 1953.798706 192.0 1957.671509 148.0 1959.477173 160.0 1962.077026 148.0 1963.646606 192.0 1964.053101 140.0 1964.828613 180.0 1965.966797 148.0 1967.502686 212.0 1968.809448 192.0 1970.125488 184.0 1971.106201 152.0 1971.609985 152.0 1974.102905 156.0 1975.022705 152.0 1977.5 220.0 1977.907227 152.0 1978.175781 156.0 1978.332153 188.0 1981.601196 152.0 1984.578003 156.0 1985.306152 236.0 1986.804199 140.0 1987.03479 164.0 1990.238892 172.0 1992.414795 140.0 1993.960938 152.0 1995.658813 220.0 1997.419678 240.0 1997.722046 200.0 1997.982788 200.0 1999.421509 168.0 1999.71521 152.0 2001.549072 164.0 END IONS BEGIN IONS PEPMASS=275.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ORMETOPRIM [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079023 SCANS=1044 45.178562 188.0 45.965908 176.0 47.073608 140.0 47.418358 164.0 48.20417 224.0 48.691811 144.0 49.172138 148.0 49.55249 184.0 57.465759 156.0 59.373333 176.0 60.867149 140.0 60.957245 160.0 61.546043 180.0 61.564785 144.0 61.625702 192.0 62.735291 144.0 64.423828 164.0 64.577278 156.0 68.032227 284.0 68.180054 196.0 68.372467 180.0 68.481133 152.0 68.530548 188.0 72.893234 140.0 73.458488 144.0 73.496017 196.0 74.452927 160.0 75.72226 192.0 76.768242 136.0 76.902802 180.0 77.807808 208.0 78.734001 164.0 78.746368 140.0 79.098228 188.0 81.035835 184.0 82.137848 152.0 84.777847 152.0 85.289902 152.0 87.299606 144.0 87.724113 144.0 88.49382 196.0 89.888512 152.0 90.851555 192.0 91.865509 172.0 92.616737 156.0 92.942642 152.0 93.044365 232.0 93.569214 212.0 94.799606 144.0 95.383797 164.0 95.442123 192.0 96.036087 176.0 97.868416 232.0 97.917641 148.0 99.328888 208.0 100.618423 216.0 101.20623 176.0 102.814377 160.0 103.054672 176.0 105.77578 168.0 105.86586 140.0 106.042252 200.0 106.686577 156.0 106.949883 152.0 107.737595 144.0 108.700356 144.0 108.790245 180.0 109.064835 144.0 110.057144 260.0 111.067276 668.0 111.856285 156.0 112.864731 160.0 112.902794 172.0 113.044525 148.0 113.446945 192.0 113.669647 196.0 114.502975 212.0 115.653778 156.0 116.005074 160.0 117.159073 208.0 117.624863 164.0 117.670197 164.0 120.056953 160.0 120.351646 192.0 120.657524 208.0 121.044792 156.0 121.063438 136.0 121.340584 152.0 121.933258 208.0 122.322563 204.0 122.628731 148.0 123.029037 136.0 123.067657 17396.0 123.218536 160.0 123.365379 104.0 123.748711 148.0 124.005669 212.0 124.072502 1356.0 125.081116 192.0 125.575348 160.0 126.05085 156.0 126.080811 164.0 127.422104 140.0 127.462547 256.0 128.006912 196.0 128.054199 148.0 129.966675 188.0 131.724228 140.0 132.016785 160.0 132.051987 184.0 132.428726 156.0 135.017944 172.0 135.453064 252.0 136.132614 140.0 136.557907 172.0 137.065826 600.0 137.098038 156.0 137.766891 144.0 138.061356 148.0 138.593552 192.0 139.262131 140.0 139.776978 144.0 145.087936 168.0 145.342178 148.0 146.587738 196.0 147.526627 192.0 147.826538 164.0 149.060349 360.0 149.091232 232.0 150.064972 172.0 150.795959 176.0 152.081818 148.0 154.066528 144.0 154.724365 148.0 155.110809 156.0 155.155426 188.0 155.539932 208.0 155.924911 176.0 156.514481 152.0 157.946976 156.0 158.062057 232.0 159.062042 168.0 159.929214 144.0 160.707901 176.0 161.068115 164.0 161.205338 148.0 162.928284 148.0 163.062958 148.0 163.101074 160.0 165.090927 800.0 166.941223 164.0 166.990082 180.0 167.062119 156.0 167.767715 140.0 167.917267 144.0 168.090118 172.0 169.071228 132.0 169.116089 156.0 169.141968 152.0 170.058304 240.0 170.919724 172.0 171.031616 192.0 171.075867 176.0 171.706436 140.0 171.988205 184.0 172.078979 524.0 172.795685 164.0 173.07869 136.0 174.062485 200.0 174.086685 316.0 174.104904 128.0 174.742416 148.0 176.073242 156.0 176.729141 172.0 177.621933 164.0 179.062515 156.0 179.118454 152.0 179.459564 172.0 182.071243 180.0 182.302277 172.0 183.0905 248.0 183.912811 252.0 184.075439 404.0 184.304398 156.0 184.999451 156.0 185.059021 192.0 185.084366 368.0 186.056976 304.0 186.091644 116.0 187.008118 164.0 187.095352 804.0 187.847351 180.0 188.065643 156.0 188.117508 152.0 188.96196 144.0 189.118362 384.0 189.15625 184.0 190.090836 140.0 190.222565 148.0 192.408356 148.0 192.980255 180.0 193.868805 168.0 193.954376 160.0 194.631638 144.0 194.91217 180.0 194.978867 140.0 195.415436 208.0 197.026871 140.0 197.090439 160.0 197.748306 180.0 197.885468 248.0 198.061905 156.0 199.08374 372.0 199.905228 176.0 200.083008 544.0 200.1091 168.0 201.07341 220.0 201.113205 476.0 201.954651 156.0 202.08461 136.0 202.11586 268.0 202.937302 168.0 203.083466 172.0 203.125092 112.0 203.164185 144.0 203.899597 148.0 204.855621 168.0 205.742508 152.0 205.848145 168.0 206.488297 188.0 207.438889 164.0 208.1418 152.0 210.10759 152.0 211.089615 144.0 212.076813 456.0 213.116608 512.0 213.435455 168.0 214.098694 428.0 215.092468 840.0 215.12941 508.0 215.282913 140.0 215.411423 144.0 215.466919 212.0 216.01944 156.0 216.099136 504.0 216.125473 132.0 217.110062 2656.0 217.158859 300.0 218.112701 284.0 219.119537 176.0 219.381821 160.0 220.013367 248.0 221.459106 140.0 221.580551 160.0 223.061386 168.0 223.302231 148.0 224.079147 172.0 224.102982 168.0 224.371216 160.0 224.636627 168.0 225.723755 160.0 225.82843 200.0 226.079727 148.0 226.100677 232.0 226.91243 172.0 227.052734 172.0 227.092514 832.0 228.075455 336.0 228.101227 140.0 228.198929 132.0 228.796127 152.0 228.982819 216.0 229.107254 972.0 229.168427 104.0 229.986832 200.0 230.08577 200.0 230.11557 2072.0 230.237411 164.0 230.699707 184.0 231.125153 10456.0 231.181473 224.0 231.863251 116.0 232.127594 1676.0 232.162125 164.0 232.714386 156.0 233.136841 164.0 233.221695 144.0 233.543991 196.0 233.966568 124.0 234.015671 164.0 239.984238 148.0 240.269791 176.0 240.317337 168.0 240.625977 172.0 241.107956 712.0 241.741806 180.0 242.093811 1008.0 242.488144 152.0 243.122986 1056.0 243.788483 176.0 244.091507 216.0 244.127121 292.0 244.882095 184.0 244.94899 160.0 245.103592 5140.0 245.375931 192.0 245.831314 172.0 246.110992 1100.0 246.571442 192.0 246.666458 120.0 247.104218 156.0 247.215668 172.0 247.603867 172.0 248.113922 164.0 248.174179 140.0 248.26825 148.0 250.635269 144.0 250.701447 148.0 251.950912 144.0 252.848923 164.0 252.956543 200.0 253.628067 172.0 253.897552 148.0 254.926117 152.0 254.951538 160.0 255.536606 204.0 256.517059 132.0 257.105286 612.0 257.414001 232.0 257.845398 96.0 258.100891 316.0 258.669189 156.0 258.712067 168.0 258.940826 128.0 259.043823 188.0 259.120209 80000.0 259.198303 108.0 259.434753 216.0 259.582916 244.0 259.624237 116.0 259.973083 176.0 260.123993 12524.0 260.472015 140.0 260.659515 104.0 260.774475 128.0 261.081879 180.0 261.124756 1368.0 261.564087 184.0 261.610901 140.0 261.749878 124.0 262.027069 224.0 262.052979 120.0 262.137665 240.0 262.290588 180.0 262.511444 136.0 262.62146 176.0 262.877563 144.0 263.144806 140.0 266.87793 156.0 267.440735 184.0 268.91394 176.0 269.413544 148.0 269.518066 180.0 270.830139 180.0 272.932098 168.0 273.048615 212.0 273.135895 236.0 273.298615 140.0 273.861542 184.0 274.072388 228.0 274.093842 144.0 274.219574 96.0 274.279999 176.0 274.332092 124.0 274.374176 168.0 274.417145 172.0 274.500885 156.0 274.530975 100.0 274.632812 160.0 274.672394 324.0 274.803772 160.0 274.873627 152.0 274.912903 404.0 274.994354 200.0 275.051025 240.0 275.084473 140.0 275.1521 172596.0 275.21994 208.0 275.282715 188.0 275.344086 292.0 275.401093 148.0 275.458221 112.0 275.487946 184.0 275.517059 236.0 275.548615 176.0 275.602936 168.0 275.659363 220.0 275.694153 1060.0 275.726746 200.0 275.771973 212.0 275.903229 128.0 276.032227 176.0 276.096863 636.0 276.153778 24184.0 276.214752 180.0 276.367157 176.0 276.457733 116.0 276.666138 152.0 276.723541 164.0 276.78244 128.0 277.016876 104.0 277.054993 116.0 277.086426 144.0 277.155914 2252.0 277.310059 136.0 277.714081 152.0 277.894562 140.0 277.972839 136.0 278.007294 124.0 278.040375 96.0 278.089905 200.0 278.154602 528.0 278.304321 96.0 278.664825 144.0 278.921692 204.0 278.974548 124.0 279.123505 168.0 279.279816 148.0 279.345642 152.0 280.198456 120.0 284.765381 136.0 288.29248 96.0 288.650238 164.0 1268.944214 160.0 1391.843384 172.0 1493.335205 176.0 1497.614502 204.0 1691.125244 172.0 1721.090088 180.0 1781.154053 240.0 1804.023926 148.0 1825.083496 156.0 1834.900391 172.0 1841.120728 172.0 1883.100708 180.0 1904.945801 192.0 1907.995972 168.0 1911.153076 152.0 1925.5802 148.0 1975.400757 232.0 END IONS BEGIN IONS PEPMASS=364.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_E2_F11_BC6_01_15720.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=rufloxacin monohydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(CC1)c2c(F)cc3c(=O)c(cn4CCSc2c43)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079024 SCANS=988 58.52063 152.0 117.075005 172.0 132.985809 140.0 154.056915 144.0 164.765015 176.0 166.052567 172.0 184.071991 180.0 187.036133 120.0 200.869888 160.0 202.053543 144.0 203.592667 144.0 206.940308 208.0 207.040527 144.0 213.455688 148.0 215.02449 184.0 216.035507 104.0 217.695801 160.0 226.70549 176.0 234.027725 292.0 235.032639 212.0 236.029327 148.0 249.051895 120.0 256.052155 184.0 262.068085 168.0 263.063263 1272.0 264.067902 104.0 265.06012 284.0 265.082581 164.0 266.059082 180.0 266.156464 156.0 272.093323 148.0 275.057495 116.0 285.03656 216.0 289.045837 172.0 291.915588 180.0 300.917053 144.0 303.087402 168.0 316.55484 180.0 318.107635 144.0 320.120941 1372.0 320.911133 192.0 321.12262 320.0 322.117218 320.0 338.934357 160.0 339.095581 224.0 341.220947 176.0 362.1539 196.0 363.253113 176.0 364.111267 2448.0 365.115845 800.0 365.175079 156.0 366.111359 128.0 367.121185 192.0 401.043854 172.0 443.809967 164.0 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079025 SCANS=1693 46.420322 236.0 46.803516 140.0 49.201344 168.0 53.021202 168.0 54.683277 188.0 54.88805 152.0 57.590752 168.0 59.969738 140.0 60.789406 156.0 61.563091 316.0 61.816334 236.0 62.574463 144.0 63.24696 156.0 63.386326 192.0 66.645477 168.0 66.967575 152.0 69.814926 168.0 69.956352 140.0 71.260834 168.0 73.054604 148.0 73.454918 156.0 75.395119 168.0 75.763672 172.0 76.357307 160.0 76.498245 152.0 78.046593 280.0 80.112022 284.0 81.137817 176.0 84.537773 192.0 86.336952 164.0 87.024414 164.0 87.104271 224.0 89.368263 148.0 91.057716 364.0 91.432793 168.0 92.308411 176.0 93.077515 216.0 95.047615 160.0 95.084991 432.0 95.53138 180.0 96.923424 156.0 99.078896 176.0 99.261246 188.0 100.08387 156.0 100.312981 164.0 101.448433 188.0 102.592285 164.0 103.037354 144.0 103.053467 172.0 104.059036 160.0 105.069633 1212.0 105.374725 196.0 106.075981 120.0 107.049927 684.0 107.085739 672.0 107.331856 156.0 107.588669 192.0 108.053665 148.0 108.088844 152.0 109.064751 3040.0 109.101295 1068.0 110.067879 332.0 111.073997 136.0 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239.143539 196.0 239.1772 604.0 240.14743 316.0 240.1819 200.0 241.159103 376.0 241.192123 128.0 241.936279 192.0 242.157043 176.0 242.593018 236.0 242.726334 156.0 243.127151 192.0 243.171234 524.0 244.180191 144.0 244.599136 108.0 245.190201 6040.0 245.394104 140.0 246.19545 1188.0 247.141678 156.0 247.200562 176.0 247.230789 172.0 248.160675 244.0 248.590836 168.0 249.165176 380.0 249.901108 144.0 250.169907 156.0 251.138565 156.0 251.175873 168.0 252.008698 104.0 252.146286 280.0 252.182114 132.0 253.079468 224.0 253.16069 656.0 253.198959 244.0 254.141266 140.0 254.181091 152.0 254.411026 164.0 255.001831 212.0 255.1763 344.0 256.174133 160.0 257.16925 152.0 257.192749 212.0 260.822235 168.0 262.328705 156.0 266.162415 180.0 266.966919 168.0 267.174683 832.0 267.213196 400.0 268.178467 200.0 269.189209 288.0 271.196167 148.0 272.850739 160.0 273.38028 152.0 274.444244 192.0 275.123871 148.0 275.933289 180.0 276.181305 164.0 277.195984 1548.0 278.197662 648.0 279.462189 144.0 279.552032 176.0 279.575317 184.0 280.237946 216.0 282.919769 148.0 285.08316 172.0 285.21524 184.0 286.223633 148.0 286.890594 148.0 290.464905 144.0 291.459625 140.0 292.061371 148.0 293.186157 224.0 295.206024 5808.0 295.671082 140.0 296.207794 1372.0 296.30246 132.0 297.216431 272.0 299.444153 152.0 300.723267 180.0 300.909668 140.0 302.787292 160.0 303.119843 164.0 311.159637 264.0 311.211975 140.0 311.864929 128.0 312.125854 152.0 312.166718 200.0 312.193909 124.0 312.382568 156.0 312.573608 108.0 312.736328 136.0 312.771576 132.0 312.829498 164.0 312.984406 180.0 313.110657 188.0 313.156708 384.0 313.217102 111536.0 313.310059 128.0 313.390289 136.0 313.46814 136.0 313.525269 132.0 313.584778 196.0 313.655457 124.0 313.726379 216.0 313.79657 548.0 313.838837 96.0 313.875793 100.0 313.915527 96.0 314.004608 232.0 314.066315 160.0 314.219788 24696.0 314.447815 156.0 314.651123 140.0 314.801453 108.0 315.043549 144.0 315.144592 228.0 315.221466 2948.0 315.553833 124.0 316.177307 96.0 316.22168 484.0 316.290955 132.0 316.412567 104.0 316.488922 180.0 316.57962 132.0 317.140686 188.0 319.289093 108.0 323.283722 96.0 325.989838 140.0 328.281158 124.0 329.524567 152.0 354.243683 180.0 363.051514 176.0 448.003601 160.0 1205.603394 224.0 1308.537476 156.0 1464.735962 148.0 1477.828491 184.0 1492.01709 228.0 1511.182373 184.0 1533.952515 208.0 1538.851685 144.0 1546.395142 152.0 1565.29126 156.0 1593.886353 180.0 1600.520142 152.0 1615.340454 184.0 1631.491089 180.0 1632.866089 200.0 1701.302368 148.0 1719.344727 228.0 1742.662842 208.0 1808.071533 148.0 1834.384888 244.0 1839.067749 140.0 1855.063232 236.0 1864.203857 160.0 1879.565918 216.0 1958.387329 256.0 1977.891968 152.0 1980.751953 164.0 1984.553833 140.0 1989.477783 220.0 1998.73877 276.0 END IONS BEGIN IONS PEPMASS=558.132 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CEFPODOXIME PROXETIL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=NOC)c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079026 SCANS=1319 45.256207 164.0 45.504646 340.0 45.85265 184.0 46.476498 108.0 46.508629 152.0 47.263634 168.0 47.288616 156.0 47.412899 164.0 47.447166 152.0 47.721756 144.0 48.09219 204.0 48.554436 200.0 48.814129 196.0 49.071724 156.0 49.295055 224.0 49.394321 164.0 49.901989 160.0 50.512634 140.0 51.045864 128.0 51.248032 232.0 51.550541 164.0 52.222927 200.0 52.235424 128.0 52.529736 196.0 52.575905 164.0 52.854805 172.0 52.875065 184.0 54.326359 152.0 54.783546 144.0 54.910309 160.0 55.208282 180.0 55.35973 156.0 55.418831 168.0 55.642403 200.0 55.659119 156.0 55.972866 180.0 56.147221 140.0 56.577557 176.0 56.758846 208.0 56.898384 204.0 56.956947 184.0 57.19001 152.0 57.227646 156.0 57.414497 172.0 58.092113 164.0 58.497852 180.0 58.535915 160.0 58.58313 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25208.0 559.326233 220.0 559.399414 144.0 559.538269 136.0 559.614685 216.0 559.67688 128.0 559.77063 124.0 559.864685 140.0 560.130859 9752.0 560.679016 168.0 560.958496 124.0 561.131653 1976.0 561.289917 240.0 561.835205 144.0 561.937195 152.0 562.012207 164.0 562.053711 132.0 562.12738 472.0 562.190674 100.0 562.33197 244.0 562.485413 128.0 562.541504 232.0 563.138306 112.0 564.476624 100.0 581.118591 144.0 582.835876 148.0 594.813049 144.0 679.415649 144.0 700.435852 156.0 701.602295 104.0 712.988037 132.0 769.001282 180.0 887.806763 96.0 994.468872 140.0 997.854736 184.0 1012.506714 180.0 1014.914734 220.0 1040.660278 168.0 1042.728638 156.0 1045.759399 128.0 1069.909302 176.0 1159.668457 160.0 1190.14209 148.0 1193.763306 152.0 1200.187744 208.0 1252.507324 184.0 1252.915894 196.0 1260.599609 160.0 1283.042847 144.0 1290.060303 140.0 1348.482056 144.0 1366.536011 204.0 1369.075562 152.0 1373.35022 156.0 1398.393311 212.0 1405.786255 196.0 1409.400269 164.0 1411.213867 188.0 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164.0 1828.989258 144.0 1835.796509 148.0 1842.641968 148.0 1843.786987 188.0 1844.419434 240.0 1850.775757 152.0 1859.966064 164.0 1861.331055 144.0 1863.418213 200.0 1867.200439 172.0 1867.879883 152.0 1870.788452 160.0 1874.7677 200.0 1878.662964 140.0 1883.110229 144.0 1885.062622 172.0 1891.886841 160.0 1893.895752 184.0 1901.707764 176.0 1904.873779 180.0 1906.658325 172.0 1916.369385 140.0 1917.022949 204.0 1924.899902 252.0 1927.852539 236.0 1930.719971 140.0 1936.732666 148.0 1937.056763 168.0 1945.483887 196.0 1946.291626 148.0 1946.631836 168.0 1953.577515 264.0 1955.064453 164.0 1957.943237 152.0 1960.462769 216.0 1961.176636 144.0 1969.956421 232.0 1970.636597 156.0 1971.238892 124.0 1972.297974 180.0 1973.349976 156.0 1974.331543 204.0 1976.321777 144.0 1978.88855 140.0 1981.829102 228.0 1983.471802 196.0 1986.829468 204.0 1987.299683 148.0 1990.539429 204.0 1994.421753 180.0 2000.541748 160.0 2003.275635 144.0 END IONS BEGIN IONS PEPMASS=376.14 CHARGE=1 MSLEVEL=2 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373.296051 212.0 373.358795 124.0 373.420685 204.0 373.479279 184.0 373.548676 188.0 373.588043 128.0 373.695831 164.0 373.773071 160.0 373.826355 112.0 374.03299 256.0 374.116974 192.0 374.157715 472.0 374.220154 188.0 374.530365 104.0 374.595245 168.0 374.638214 152.0 374.698883 240.0 374.750824 120.0 374.796326 120.0 374.827759 180.0 374.888 200.0 375.005768 196.0 375.077118 216.0 375.104919 368.0 375.160461 468.0 375.221558 168.0 375.291321 536.0 375.323578 192.0 375.367157 268.0 375.418457 176.0 375.48291 188.0 375.515717 348.0 375.601868 304.0 375.667542 200.0 375.727081 564.0 375.763062 440.0 375.826599 248.0 375.878662 184.0 375.918457 320.0 375.954437 196.0 375.980438 796.0 376.012177 332.0 376.087128 980.0 376.143402 234112.0 376.284698 240.0 376.414398 296.0 376.505402 1444.0 376.564178 860.0 376.617462 800.0 376.730469 1176.0 376.781128 13264.0 376.823151 656.0 376.881714 288.0 376.949249 256.0 376.996613 392.0 377.036407 236.0 377.065887 456.0 377.14505 143820.0 377.381409 220.0 377.426025 320.0 377.477722 304.0 377.562134 240.0 377.68634 284.0 377.721832 336.0 377.779114 1360.0 377.815033 192.0 377.906891 136.0 377.999512 148.0 378.046082 284.0 378.083801 284.0 378.139343 82396.0 378.242584 176.0 378.328461 108.0 378.389648 188.0 378.46347 128.0 378.555145 152.0 378.595703 236.0 378.647736 316.0 378.702454 236.0 378.780579 328.0 378.82782 296.0 378.91156 248.0 378.979156 116.0 379.04892 304.0 379.139984 9048.0 379.198608 288.0 379.255524 148.0 379.317535 240.0 379.386688 364.0 379.447937 400.0 379.536224 180.0 379.567657 292.0 379.621674 368.0 379.685638 272.0 379.797363 144.0 379.832397 104.0 379.862976 116.0 379.933258 152.0 380.014771 272.0 380.144135 204.0 380.219208 132.0 380.257416 208.0 380.308685 152.0 380.387939 228.0 380.450195 100.0 380.517426 292.0 380.583679 160.0 380.62674 132.0 380.695099 208.0 380.725861 196.0 380.827454 180.0 381.107025 112.0 381.163635 124.0 381.49527 196.0 381.521881 140.0 381.903961 112.0 382.551758 104.0 382.916504 116.0 382.987488 108.0 383.821411 116.0 390.367767 116.0 390.503693 176.0 391.470184 104.0 392.29248 108.0 392.869629 116.0 394.565216 144.0 395.603088 124.0 400.959869 140.0 401.07312 96.0 410.239014 144.0 425.072449 144.0 458.383057 116.0 464.875732 148.0 502.298706 148.0 510.139618 152.0 514.957886 136.0 524.127258 108.0 527.844788 160.0 560.550537 152.0 816.924622 160.0 919.719238 144.0 932.954956 232.0 1004.831238 160.0 1085.39209 140.0 1085.674072 156.0 1103.888916 168.0 1189.041748 148.0 1201.999878 184.0 1241.169434 168.0 1265.612549 144.0 1282.520264 176.0 1339.526978 160.0 1348.282471 148.0 1355.102295 152.0 1358.584595 176.0 1358.782715 176.0 1381.014526 172.0 1391.158569 144.0 1402.949585 144.0 1409.345581 164.0 1419.608032 184.0 1447.928955 252.0 1459.493652 164.0 1464.196533 180.0 1465.194336 188.0 1473.410767 204.0 1473.89978 216.0 1487.086914 172.0 1493.002563 172.0 1493.694824 172.0 1494.510254 168.0 1497.266113 152.0 1497.967041 160.0 1501.728516 188.0 1503.989136 156.0 1509.760498 164.0 1520.265137 148.0 1520.591064 176.0 1522.912598 212.0 1529.007935 176.0 1537.487061 184.0 1538.907715 208.0 1549.63855 156.0 1552.915161 164.0 1555.849854 188.0 1561.916382 168.0 1568.885376 152.0 1578.976562 200.0 1582.109863 216.0 1583.725342 200.0 1586.118164 156.0 1590.115723 144.0 1590.377563 180.0 1593.109131 160.0 1593.450806 148.0 1595.676147 156.0 1597.083618 212.0 1597.552979 156.0 1599.940308 200.0 1602.4729 144.0 1620.553589 168.0 1622.180542 196.0 1624.30542 208.0 1627.242676 200.0 1629.740479 144.0 1633.438599 224.0 1638.357056 168.0 1641.564941 192.0 1644.017334 172.0 1646.770264 160.0 1648.992188 140.0 1650.487671 148.0 1654.50061 140.0 1656.776245 152.0 1659.548096 236.0 1659.710205 160.0 1660.399536 140.0 1661.883911 216.0 1662.898315 192.0 1674.834106 200.0 1676.10498 228.0 1687.147705 160.0 1687.630127 140.0 1693.604004 216.0 1698.448242 152.0 1702.749023 140.0 1710.379028 188.0 1720.815552 140.0 1721.963379 148.0 1722.359741 156.0 1731.341797 208.0 1732.352295 192.0 1732.493042 168.0 1732.915649 144.0 1735.269409 148.0 1748.693237 236.0 1749.575562 156.0 1751.282593 168.0 1756.158569 152.0 1759.371094 220.0 1761.550659 148.0 1761.617554 140.0 1762.484985 120.0 1765.353516 156.0 1772.183838 200.0 1774.010864 156.0 1775.151123 172.0 1775.679443 244.0 1775.897461 168.0 1776.400757 160.0 1777.94458 176.0 1778.204712 148.0 1781.748291 176.0 1782.042358 208.0 1783.815552 164.0 1785.068237 188.0 1787.129028 172.0 1791.330078 152.0 1792.753906 140.0 1793.554565 220.0 1794.869751 180.0 1803.032715 144.0 1804.479248 160.0 1805.078491 256.0 1806.837769 184.0 1809.283569 152.0 1809.622192 220.0 1811.121094 232.0 1811.282104 152.0 1812.417358 148.0 1813.502075 156.0 1816.25769 192.0 1816.342529 176.0 1816.85144 208.0 1821.392944 148.0 1823.916626 156.0 1824.06958 220.0 1836.535278 192.0 1841.024536 176.0 1842.613281 252.0 1843.783813 156.0 1845.578979 196.0 1847.734253 172.0 1848.726807 208.0 1850.567139 180.0 1851.449219 180.0 1852.645142 124.0 1853.556519 160.0 1854.164917 156.0 1854.344849 152.0 1854.593506 140.0 1856.771118 140.0 1857.019897 156.0 1857.628906 144.0 1863.019897 200.0 1863.672852 196.0 1865.168213 176.0 1865.408813 192.0 1866.363159 156.0 1868.367065 172.0 1868.96936 184.0 1870.578735 160.0 1870.682007 180.0 1876.100464 212.0 1876.229858 148.0 1877.1073 172.0 1882.208984 140.0 1883.262573 140.0 1883.677124 180.0 1883.815308 144.0 1885.059448 176.0 1891.095947 144.0 1895.174683 220.0 1896.552612 168.0 1896.907959 184.0 1898.529297 292.0 1900.619873 176.0 1901.036377 140.0 1904.370117 188.0 1909.593628 144.0 1911.542358 176.0 1916.174438 144.0 1916.579834 156.0 1916.854126 168.0 1917.769165 160.0 1919.059326 164.0 1919.120361 208.0 1922.845215 160.0 1923.39502 148.0 1924.695801 160.0 1925.21106 144.0 1928.618408 160.0 1930.419312 156.0 1931.16272 172.0 1931.79248 192.0 1934.04126 156.0 1935.83606 164.0 1936.17395 260.0 1938.415405 188.0 1943.339233 176.0 1944.348267 284.0 1945.48938 140.0 1946.507812 144.0 1949.037598 164.0 1949.222168 140.0 1949.380249 148.0 1954.22522 160.0 1954.981934 140.0 1956.865601 140.0 1957.95752 188.0 1960.203857 164.0 1962.707275 240.0 1965.379883 216.0 1966.412354 180.0 1966.906616 156.0 1967.189087 200.0 1967.524536 160.0 1969.537842 188.0 1975.893799 144.0 1976.415771 184.0 1980.798096 160.0 1981.258667 144.0 1981.574585 236.0 1982.153564 248.0 1988.139282 188.0 1988.432129 176.0 1989.90564 176.0 1989.976685 156.0 1993.280884 200.0 1994.046997 232.0 1996.730103 216.0 1999.043091 152.0 1999.114258 140.0 2002.675415 196.0 END IONS BEGIN IONS PEPMASS=305.247 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079028 SCANS=1858 46.85537 140.0 47.720356 156.0 50.089134 148.0 59.658924 148.0 59.962154 216.0 73.236885 176.0 75.367622 184.0 81.572426 156.0 84.409897 180.0 85.759254 144.0 89.142815 152.0 90.90847 192.0 91.058449 172.0 92.469299 148.0 93.078178 220.0 94.226868 220.0 95.086838 368.0 95.117676 192.0 96.0868 292.0 96.334732 168.0 99.081543 620.0 100.870125 172.0 101.000092 148.0 103.076889 172.0 105.068214 292.0 105.264648 220.0 106.711243 160.0 107.085365 1300.0 109.061539 196.0 109.100418 208.0 109.117836 164.0 109.369545 164.0 110.074203 192.0 110.787415 164.0 111.080894 160.0 117.070755 144.0 119.086891 436.0 119.569061 156.0 120.090836 172.0 121.101379 824.0 121.380043 152.0 122.102531 164.0 122.146523 188.0 123.01252 164.0 123.11515 172.0 125.058434 152.0 128.058426 152.0 128.773666 176.0 130.418594 160.0 131.087051 264.0 133.101883 640.0 135.079269 188.0 135.117676 420.0 138.914734 176.0 139.111847 140.0 143.082901 300.0 144.100189 156.0 145.101288 1080.0 147.117981 1320.0 147.149734 176.0 148.120453 304.0 149.133774 144.0 150.852158 148.0 151.112015 188.0 154.128296 188.0 155.214935 160.0 155.505173 140.0 156.090317 160.0 157.101379 508.0 157.130096 220.0 159.118134 1508.0 160.119919 256.0 161.132736 1004.0 163.146759 144.0 165.130234 128.0 169.103729 208.0 169.792297 284.0 171.11377 336.0 172.118729 144.0 173.132919 904.0 174.133682 164.0 175.150284 296.0 175.174149 216.0 176.15361 196.0 176.599503 152.0 177.129074 268.0 183.11203 152.0 185.13063 432.0 186.142929 180.0 187.149506 344.0 188.148483 148.0 189.163971 548.0 190.166168 148.0 191.137436 144.0 193.15448 152.0 197.454529 144.0 199.150818 524.0 199.279388 160.0 200.154831 300.0 201.162766 116.0 202.169647 144.0 204.192413 172.0 204.872696 148.0 205.155914 244.0 205.197586 172.0 213.166534 1000.0 214.169525 268.0 215.168213 116.0 217.199951 156.0 218.166 176.0 225.163666 344.0 226.600723 144.0 227.180084 1132.0 228.175873 168.0 229.139435 160.0 229.194153 3820.0 230.197144 436.0 230.820618 188.0 231.176788 180.0 233.191284 212.0 241.188187 152.0 242.100876 180.0 244.052689 172.0 245.095398 156.0 245.198227 152.0 246.927841 184.0 247.207977 720.0 250.931519 140.0 256.195587 184.0 263.898254 124.0 267.211212 148.0 267.570923 172.0 269.22757 7908.0 270.230713 1260.0 270.712006 144.0 271.232666 340.0 277.228058 160.0 279.050354 208.0 282.187347 204.0 283.295441 160.0 284.67392 180.0 287.013 156.0 287.069885 156.0 287.235687 4600.0 287.677185 156.0 288.241272 628.0 289.247589 160.0 294.816711 184.0 295.110687 188.0 295.144897 160.0 303.139069 120.0 303.376953 180.0 304.272003 244.0 304.83606 96.0 305.032776 176.0 305.067535 208.0 305.130127 152.0 305.164215 512.0 305.248474 26916.0 305.660034 136.0 306.123993 156.0 306.183105 124.0 306.250641 3924.0 307.15686 140.0 307.252502 632.0 307.982178 108.0 308.075592 236.0 308.158112 116.0 308.22168 192.0 308.263702 144.0 308.435883 164.0 323.259766 588.0 324.257416 144.0 346.281525 164.0 347.269745 184.0 1437.513306 164.0 1757.43689 164.0 1787.997925 184.0 1805.968628 224.0 1852.521973 144.0 1885.506958 176.0 1959.192993 196.0 1970.662109 164.0 END IONS BEGIN IONS PEPMASS=305.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TAXIFOLIN-(+) [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079029 SCANS=1089 47.169178 232.0 50.021473 160.0 53.066174 208.0 53.88559 164.0 60.13018 168.0 66.475021 188.0 67.68782 148.0 68.196388 180.0 69.244263 176.0 71.265923 224.0 72.034149 144.0 76.606262 156.0 77.197945 148.0 77.225922 160.0 78.185608 200.0 80.484825 176.0 81.813362 176.0 86.675766 192.0 87.19165 148.0 87.9049 200.0 88.056114 168.0 88.722252 180.0 92.555313 164.0 95.087067 260.0 95.29232 164.0 96.088081 132.0 98.0606 596.0 98.426277 144.0 100.466599 152.0 101.7173 156.0 102.967659 164.0 107.050034 536.0 107.803551 204.0 109.026222 148.0 109.065712 168.0 109.331932 176.0 109.698509 164.0 109.973846 156.0 111.038788 152.0 114.281425 220.0 114.969696 156.0 117.029678 160.0 117.044746 156.0 120.056885 152.0 121.028625 132.0 121.063477 196.0 123.045227 1908.0 124.050125 292.0 125.022652 228.0 125.062706 180.0 127.89415 152.0 128.087799 168.0 129.071777 156.0 134.731125 200.0 135.089447 168.0 135.216705 176.0 136.053482 348.0 136.069733 208.0 136.569336 172.0 137.019135 160.0 137.058212 152.0 139.039337 168.0 139.074097 156.0 139.812073 164.0 140.107452 7868.0 140.248398 152.0 140.402069 100.0 141.104691 144.0 141.877365 160.0 142.336746 140.0 143.340561 152.0 145.026505 156.0 145.06517 196.0 147.042328 160.0 147.079315 312.0 149.024033 2140.0 150.027863 348.0 150.06752 264.0 151.039032 292.0 151.079376 276.0 152.045837 596.0 153.018616 4620.0 153.089584 196.0 154.022491 604.0 157.067566 192.0 159.079376 280.0 161.023819 608.0 161.056686 272.0 162.070496 164.0 162.732483 148.0 165.054718 160.0 165.093002 228.0 166.026291 196.0 167.032608 688.0 167.070923 184.0 167.463409 164.0 168.13298 136.0 169.061493 164.0 169.082199 268.0 169.302246 192.0 169.893204 168.0 171.049591 204.0 173.059784 216.0 175.077545 316.0 177.093826 848.0 178.06398 404.0 178.099442 188.0 179.0336 280.0 179.068848 260.0 179.111603 144.0 180.041779 600.0 180.388351 140.0 181.08461 1996.0 185.028961 172.0 185.059753 792.0 185.242905 160.0 185.305206 144.0 188.081741 144.0 189.054703 480.0 190.060287 132.0 190.101532 156.0 190.799179 240.0 191.072937 996.0 191.112717 184.0 192.077774 156.0 193.126541 140.0 194.091553 560.0 194.12355 192.0 195.030792 1532.0 195.065521 9120.0 195.101425 776.0 196.037506 188.0 196.070389 184.0 199.088104 156.0 199.565796 156.0 203.064438 160.0 204.038574 164.0 204.080139 372.0 206.083527 116.0 207.1035 136.0 208.345413 156.0 209.119476 752.0 211.922913 148.0 212.630463 140.0 213.056625 1020.0 219.110382 164.0 220.074799 176.0 221.109421 148.0 222.085648 680.0 229.124054 160.0 230.90799 180.0 231.065582 3068.0 232.068039 244.0 232.413559 208.0 233.062653 180.0 233.680542 164.0 237.112732 14132.0 237.213928 236.0 238.115845 140.0 239.123337 172.0 239.355316 140.0 241.051666 648.0 241.933334 144.0 245.032532 120.0 251.035217 188.0 253.006821 168.0 258.052094 564.0 259.060028 4084.0 259.160065 140.0 260.060974 628.0 261.066284 268.0 263.901123 148.0 266.016632 144.0 266.955597 160.0 269.919739 252.0 271.127655 172.0 272.200348 144.0 273.54834 160.0 274.04892 180.0 276.151703 164.0 277.083466 168.0 282.568573 156.0 286.557129 160.0 287.05365 2440.0 288.05484 200.0 288.389496 148.0 288.558533 220.0 289.059601 4388.0 290.063965 732.0 290.176514 124.0 291.174469 140.0 292.115967 116.0 293.798828 160.0 295.19577 172.0 299.416779 172.0 300.892609 156.0 303.161621 196.0 305.065155 1672.0 305.154022 156.0 305.985535 148.0 306.070496 136.0 306.170563 2140.0 307.069427 3912.0 307.173096 276.0 307.599579 188.0 308.069916 548.0 308.132477 128.0 308.186584 22816.0 308.24292 140.0 309.072937 160.0 309.149048 96.0 309.186676 188.0 316.05545 204.0 321.246063 176.0 330.09375 160.0 348.09314 152.0 349.107605 160.0 1020.227417 192.0 1113.916382 144.0 1309.056763 140.0 1399.097778 168.0 1399.417969 156.0 1662.475952 160.0 1727.682861 152.0 1742.855103 192.0 1755.924561 152.0 1758.911621 176.0 1762.920532 148.0 1802.753418 256.0 1804.503174 196.0 1952.562256 156.0 1974.902588 160.0 END IONS BEGIN IONS PEPMASS=253.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC(=O)N1c2ccccc2CC(=O)c3ccccc13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079030 SCANS=1158 48.961529 168.0 49.405399 164.0 51.724911 156.0 51.982887 160.0 53.675388 156.0 54.620026 152.0 56.629837 156.0 60.532101 152.0 61.134411 140.0 62.034058 148.0 63.665539 180.0 64.711578 164.0 64.876595 180.0 66.55291 188.0 66.653618 252.0 67.945282 208.0 69.944527 172.0 74.068596 176.0 84.90052 184.0 85.786751 176.0 86.337158 120.0 90.470482 160.0 92.488281 156.0 93.234352 196.0 95.994957 184.0 97.685204 160.0 98.144081 176.0 100.273148 184.0 101.314194 164.0 104.052971 220.0 105.951698 240.0 107.108231 236.0 111.471207 152.0 111.820305 152.0 114.398438 152.0 119.273048 208.0 120.187721 140.0 120.983269 180.0 132.137772 204.0 134.590195 144.0 135.077835 168.0 137.891266 140.0 138.966095 148.0 141.057358 156.0 142.878601 152.0 143.862839 208.0 145.483505 196.0 146.736923 184.0 147.074646 172.0 147.669006 148.0 151.003494 148.0 151.035294 164.0 152.063232 428.0 153.068283 312.0 154.068756 152.0 155.073349 168.0 155.098129 168.0 156.021576 152.0 162.339127 196.0 164.414993 172.0 165.07135 528.0 167.072159 792.0 169.058853 156.0 172.664581 152.0 174.137497 152.0 177.937393 148.0 178.061981 320.0 179.071655 724.0 180.006241 164.0 180.038284 160.0 180.081055 12876.0 180.218399 136.0 180.423813 128.0 180.869141 168.0 181.084656 2396.0 182.057495 208.0 182.096207 3240.0 183.099258 848.0 184.098755 152.0 184.704163 208.0 185.213043 200.0 190.069931 136.0 192.079803 324.0 193.087982 200.0 193.583115 140.0 195.066452 452.0 196.076492 292.0 207.011627 152.0 207.077484 176.0 207.880203 164.0 208.074905 9368.0 209.077789 972.0 210.092056 2964.0 211.098953 392.0 211.505829 180.0 212.027161 148.0 213.807404 168.0 225.717361 224.0 226.083633 132.0 235.195007 156.0 235.253006 144.0 236.070496 14320.0 236.282883 152.0 237.073608 1900.0 238.07338 436.0 238.401627 184.0 238.5215 152.0 243.070724 196.0 251.154984 260.0 253.097824 10232.0 253.165649 200.0 254.098755 844.0 254.178055 168.0 255.10228 188.0 262.10318 176.0 355.064056 196.0 1640.588379 148.0 1801.561523 148.0 1865.210083 152.0 1907.253662 160.0 1952.38562 228.0 END IONS BEGIN IONS PEPMASS=339.217 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=IDEBENONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079031 SCANS=2278 45.135868 188.0 45.617184 180.0 48.334267 152.0 48.561462 164.0 49.035572 164.0 51.080139 144.0 51.307991 152.0 52.192825 164.0 53.372738 200.0 54.021755 216.0 54.216492 180.0 54.782177 140.0 56.927017 140.0 57.229259 168.0 57.244316 168.0 58.389931 164.0 58.406662 164.0 60.291023 148.0 60.729172 164.0 61.754032 160.0 63.294735 144.0 64.438354 172.0 65.213951 168.0 66.753052 220.0 67.434509 200.0 69.999954 216.0 70.93222 208.0 71.474686 248.0 73.099167 140.0 73.21492 208.0 73.323959 260.0 75.393723 216.0 76.780853 164.0 77.755333 184.0 78.305626 228.0 78.547096 172.0 78.889679 184.0 80.060722 140.0 80.626251 156.0 80.703117 192.0 83.631096 148.0 85.720757 180.0 86.352127 160.0 86.394676 200.0 86.941269 196.0 87.4077 232.0 87.968689 156.0 88.754463 164.0 89.51757 184.0 89.943451 200.0 91.053558 180.0 91.094757 180.0 93.025383 172.0 93.550179 156.0 93.941376 188.0 93.972244 176.0 95.049095 264.0 95.08667 164.0 95.1082 172.0 96.508904 160.0 97.488998 156.0 97.969086 148.0 99.799789 188.0 99.996727 172.0 100.842384 180.0 101.060356 204.0 101.356689 232.0 102.48391 220.0 103.111488 180.0 103.180214 208.0 103.269188 156.0 104.055435 176.0 105.068954 152.0 105.19957 148.0 106.810211 184.0 107.051971 200.0 107.593285 148.0 107.913513 184.0 108.056221 148.0 109.065552 172.0 110.066116 160.0 111.044922 360.0 111.08033 192.0 111.230141 140.0 111.454857 180.0 111.486382 172.0 112.052399 144.0 115.053375 148.0 116.06752 196.0 116.61924 224.0 117.072487 456.0 117.211052 180.0 119.045418 168.0 119.081596 156.0 119.488831 196.0 120.087875 140.0 121.065971 576.0 122.067642 292.0 122.554092 152.0 122.642242 188.0 123.044815 160.0 123.080185 1064.0 125.058884 468.0 125.176727 164.0 125.713959 144.0 125.914879 264.0 127.040756 152.0 127.081139 172.0 127.687645 180.0 128.061249 204.0 129.072418 176.0 130.083893 204.0 131.049332 324.0 131.084534 400.0 131.505341 152.0 131.656021 172.0 132.094711 128.0 132.713196 156.0 133.062897 172.0 133.104462 224.0 133.351379 176.0 135.049347 172.0 135.078033 424.0 135.56691 152.0 136.01886 148.0 136.051239 516.0 136.086502 192.0 137.061188 844.0 137.095474 168.0 137.133087 524.0 138.041458 140.0 138.060959 164.0 138.137222 296.0 138.542328 172.0 139.040894 356.0 139.074738 1112.0 139.173218 156.0 140.040649 144.0 140.082153 168.0 141.017761 144.0 141.053207 148.0 141.072128 332.0 141.103485 164.0 141.147781 180.0 142.876816 212.0 143.089188 188.0 143.129105 240.0 144.056305 188.0 144.506302 212.0 145.06485 896.0 145.102463 372.0 146.103546 180.0 146.38092 144.0 147.047058 164.0 147.079788 336.0 147.119583 176.0 148.093185 200.0 148.439743 140.0 148.810745 208.0 149.058868 220.0 149.079956 236.0 150.035126 172.0 150.071289 180.0 151.042816 176.0 151.075592 4108.0 151.148712 628.0 152.04512 160.0 152.077209 416.0 152.48497 184.0 153.055466 668.0 153.096405 156.0 153.506622 252.0 154.063034 4636.0 155.069565 536.0 155.150833 164.0 155.403809 160.0 156.01973 196.0 156.042618 176.0 157.120392 144.0 158.00238 144.0 158.074265 400.0 158.107483 184.0 159.044632 188.0 159.080093 352.0 159.118103 260.0 159.65033 152.0 160.055466 184.0 160.084473 228.0 160.125977 212.0 160.645203 148.0 161.058075 400.0 161.09613 324.0 162.054993 152.0 163.040405 196.0 163.073868 448.0 163.116028 356.0 163.383728 196.0 164.050369 1092.0 165.05336 736.0 165.092438 324.0 166.065796 576.0 166.830719 156.0 167.033524 336.0 167.070587 1512.0 168.078278 148.0 168.098251 204.0 168.299576 176.0 168.594055 164.0 168.899139 156.0 169.049713 120.0 169.087265 2856.0 170.055984 292.0 170.091644 460.0 171.066483 648.0 171.116257 164.0 171.675537 156.0 172.087814 148.0 173.063156 560.0 173.096985 764.0 173.128525 316.0 174.061752 172.0 175.039566 344.0 175.075287 620.0 175.145584 144.0 176.047501 544.0 176.080322 316.0 176.896286 152.0 177.054932 1136.0 177.092026 752.0 177.12648 172.0 178.060486 368.0 178.094376 312.0 178.663666 228.0 179.070023 824.0 179.110886 352.0 180.076416 148.0 181.050415 188.0 181.08699 2008.0 182.058945 4312.0 182.995056 192.0 183.06517 2244.0 183.12056 156.0 183.276794 140.0 184.063507 248.0 184.285904 160.0 185.082489 252.0 185.398041 140.0 186.092529 128.0 187.075378 412.0 187.113983 312.0 188.0849 156.0 189.052689 168.0 189.086716 168.0 189.129395 152.0 189.657959 144.0 189.967804 152.0 190.065659 492.0 190.108307 136.0 190.519592 104.0 191.070572 1600.0 191.106537 708.0 192.078751 412.0 192.111649 188.0 193.049347 408.0 193.084137 1204.0 194.057083 360.0 194.089844 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140.0 271.169006 532.0 273.187653 100.0 275.16687 280.0 275.195557 248.0 276.173462 184.0 276.205688 156.0 277.182922 132.0 279.195862 512.0 280.155914 144.0 280.195892 164.0 281.619354 220.0 288.863403 144.0 289.181 4252.0 290.187347 1104.0 291.188232 716.0 292.196838 388.0 293.172424 652.0 293.21283 3316.0 294.217834 556.0 294.708099 148.0 295.223297 160.0 301.166565 200.0 303.196228 776.0 304.197296 460.0 306.180878 152.0 307.191986 2160.0 307.238953 152.0 308.191498 424.0 308.271332 164.0 308.477539 180.0 310.208435 200.0 312.443787 172.0 320.133423 140.0 320.199341 172.0 320.559174 156.0 320.992767 108.0 321.207153 14236.0 321.315063 160.0 321.861389 112.0 322.209595 2648.0 322.298889 188.0 323.213348 584.0 324.19342 112.0 337.977753 128.0 338.316345 152.0 339.217773 8264.0 340.118225 108.0 340.218506 2436.0 340.379242 104.0 340.839691 156.0 341.222656 132.0 341.280762 176.0 342.33609 140.0 349.149841 164.0 491.969788 148.0 1297.773315 220.0 1366.479736 224.0 1453.474731 200.0 1461.501221 164.0 1526.990601 152.0 1529.511597 144.0 1594.100098 156.0 1681.338135 140.0 1692.954956 244.0 1768.714722 148.0 1775.425781 212.0 1777.145386 180.0 1795.280884 240.0 1887.18396 152.0 1895.207397 144.0 1898.579468 172.0 1903.473755 152.0 1920.051514 212.0 1943.179443 176.0 1946.418213 172.0 1951.786987 144.0 1995.190063 152.0 END IONS BEGIN IONS PEPMASS=306.17 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CETRAXATE HCl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC[C@H]1CC[C@@H](CC1)C(=O)Oc2ccc(CCC(=O)O)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079032 SCANS=1044 45.112926 140.0 45.918579 164.0 46.8866 160.0 47.48954 180.0 47.614433 184.0 51.467541 184.0 52.702831 148.0 57.934292 200.0 58.176929 196.0 58.82085 176.0 60.125492 148.0 60.789387 172.0 61.794411 144.0 64.238495 240.0 64.463615 144.0 65.706398 176.0 66.406822 180.0 66.785263 176.0 67.037613 332.0 67.226776 152.0 67.840126 156.0 68.579819 156.0 69.758377 200.0 73.856308 196.0 74.956779 228.0 77.329079 168.0 77.702324 148.0 78.352814 152.0 80.540108 148.0 80.702736 144.0 81.741287 152.0 81.815086 160.0 83.350639 164.0 84.26387 176.0 86.683098 160.0 86.872208 140.0 87.254768 188.0 88.701553 144.0 89.9468 176.0 91.06176 140.0 91.853844 208.0 92.522682 176.0 93.070297 564.0 93.647942 172.0 94.070564 180.0 94.596016 156.0 95.046539 156.0 95.085732 13700.0 96.089104 1644.0 96.492798 148.0 100.008194 208.0 100.532349 172.0 101.468452 236.0 102.568069 204.0 103.05442 224.0 103.908813 168.0 104.036674 152.0 106.885826 200.0 107.049042 3072.0 107.950218 148.0 108.051567 204.0 110.847916 176.0 112.111801 1956.0 116.019798 172.0 117.97747 144.0 118.725853 184.0 119.971733 140.0 120.093643 212.0 120.447449 164.0 121.062393 576.0 121.5728 148.0 122.068268 248.0 122.465393 152.0 122.507248 280.0 122.70118 172.0 122.919533 140.0 123.081207 10684.0 123.270638 148.0 124.08136 832.0 126.629959 160.0 127.31398 188.0 131.600601 160.0 132.930481 208.0 133.907516 144.0 135.904816 224.0 135.922287 140.0 137.543167 220.0 137.933258 160.0 140.068573 224.0 140.106781 3344.0 141.093613 208.0 141.109283 124.0 141.691483 160.0 144.058563 232.0 144.967743 172.0 145.461823 192.0 146.712723 140.0 146.811584 148.0 148.174835 224.0 149.059082 2552.0 150.062271 136.0 151.086578 248.0 151.637512 156.0 157.202087 196.0 158.82579 188.0 159.790421 164.0 161.141785 164.0 162.625717 144.0 163.933548 144.0 165.839447 204.0 166.298233 164.0 166.938248 164.0 167.07225 288.0 167.311325 176.0 168.07164 180.0 168.430496 192.0 168.642365 152.0 170.027969 152.0 173.685944 188.0 173.80925 148.0 175.938492 160.0 179.075409 208.0 180.072891 160.0 183.112885 160.0 185.896271 152.0 186.509918 204.0 186.874329 192.0 187.08252 120.0 188.663406 168.0 189.254349 160.0 191.688019 144.0 195.206345 160.0 197.048752 160.0 197.350601 148.0 198.765091 160.0 199.083832 324.0 199.790604 156.0 200.906189 176.0 201.083954 152.0 201.12706 792.0 202.131348 184.0 204.339844 208.0 205.100189 156.0 207.58461 144.0 209.908066 144.0 210.04361 172.0 211.109009 136.0 213.414581 172.0 215.139313 144.0 216.159348 192.0 222.098785 140.0 223.08165 212.0 226.010361 184.0 227.989471 160.0 228.241989 156.0 229.122314 1600.0 230.028534 140.0 230.125946 260.0 230.212708 196.0 231.056 236.0 231.95842 172.0 233.105652 152.0 239.311981 172.0 241.039276 176.0 243.13945 164.0 243.25679 164.0 244.618317 156.0 244.823822 148.0 246.148529 200.0 246.188034 164.0 247.155624 144.0 250.03949 172.0 254.001602 192.0 254.122162 168.0 254.874649 160.0 259.121368 160.0 260.15918 188.0 262.244446 172.0 262.918213 1004.0 262.986664 196.0 263.851776 176.0 263.921906 140.0 264.920349 604.0 266.920685 200.0 270.315277 152.0 271.133057 2152.0 271.983429 148.0 272.136749 640.0 272.498993 160.0 273.13916 204.0 279.648468 176.0 283.936829 164.0 284.935242 148.0 286.50946 160.0 288.071594 140.0 288.158997 848.0 289.144073 6320.0 289.536163 176.0 290.146912 824.0 291.125671 468.0 295.369904 140.0 295.81131 196.0 299.650757 192.0 300.560974 176.0 300.809479 172.0 301.493347 148.0 301.749115 172.0 303.171753 160.0 303.87912 184.0 304.211334 132.0 304.538666 172.0 304.67514 96.0 305.052643 332.0 305.103333 136.0 305.145081 336.0 305.167084 176.0 305.199554 376.0 305.429047 188.0 305.480652 156.0 305.595459 240.0 305.87265 160.0 306.050751 272.0 306.094055 376.0 306.171204 110208.0 306.287323 136.0 306.341583 176.0 306.397095 192.0 306.468292 148.0 306.519592 164.0 306.597595 180.0 306.708038 156.0 306.743988 252.0 307.033722 112.0 307.108765 200.0 307.173218 17576.0 307.273651 132.0 307.457428 108.0 307.645477 160.0 308.177063 2292.0 308.499512 108.0 308.890656 180.0 308.998047 120.0 309.082672 144.0 309.128235 396.0 309.173279 296.0 309.214783 232.0 309.326691 220.0 318.924866 96.0 320.529144 144.0 336.026978 200.0 349.118439 152.0 1250.595581 144.0 1259.861206 208.0 1283.958984 172.0 1293.390015 236.0 1342.316772 152.0 1359.243408 180.0 1361.504272 180.0 1375.441772 212.0 1408.962891 168.0 1432.902954 244.0 1442.169556 288.0 1455.153564 168.0 1456.907959 208.0 1488.551514 188.0 1506.157104 156.0 1517.671753 204.0 1523.050537 172.0 1530.236084 188.0 1546.386963 144.0 1564.960083 208.0 1573.553955 144.0 1581.308594 144.0 1593.456787 176.0 1615.5 180.0 1616.500122 148.0 1629.288696 168.0 1631.032471 196.0 1631.651367 204.0 1633.2677 200.0 1638.468018 152.0 1654.458252 152.0 1657.552124 256.0 1684.138672 188.0 1690.212769 212.0 1693.45459 196.0 1698.79895 200.0 1719.773438 168.0 1725.456665 180.0 1749.540283 140.0 1762.200195 228.0 1762.643066 156.0 1782.191528 144.0 1787.934814 212.0 1803.478638 172.0 1808.460327 172.0 1813.194824 156.0 1825.470337 148.0 1832.424316 160.0 1848.468018 144.0 1871.428833 148.0 1887.166382 188.0 1892.193115 220.0 1904.359131 168.0 1923.672119 156.0 1935.290894 180.0 1953.0177 152.0 1953.712646 208.0 1955.965332 172.0 1975.360718 152.0 1989.672485 164.0 1990.746826 156.0 1994.060547 144.0 2001.693481 164.0 END IONS BEGIN IONS PEPMASS=427.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=PEROSPIRONE HCl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN3CCN(CC3)c4nsc5ccccc45 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079033 SCANS=1165 45.937538 212.0 47.519432 136.0 47.566456 168.0 47.768456 160.0 48.39225 164.0 48.879444 144.0 48.946262 144.0 49.004143 144.0 49.186054 204.0 49.44603 152.0 49.587482 160.0 49.674416 176.0 49.744579 252.0 49.789509 212.0 49.913174 192.0 50.029953 184.0 50.318962 148.0 50.751915 160.0 51.429081 140.0 51.466198 144.0 52.433067 196.0 53.238884 152.0 53.458397 172.0 53.66378 156.0 53.833042 176.0 53.885624 164.0 54.128426 156.0 54.157719 148.0 54.187016 200.0 54.858635 144.0 55.039433 152.0 55.13908 140.0 55.321014 184.0 55.639748 216.0 56.033867 176.0 56.059196 148.0 56.424889 164.0 57.001358 132.0 57.848064 172.0 58.08749 152.0 58.573917 200.0 58.87133 160.0 59.135815 180.0 61.034916 144.0 61.839893 156.0 61.869633 160.0 62.056072 156.0 62.629665 140.0 62.689533 140.0 63.020901 160.0 63.261292 168.0 63.590988 180.0 63.730736 144.0 63.901756 220.0 63.940639 192.0 64.540215 120.0 64.8414 144.0 66.569221 176.0 66.595207 204.0 66.827667 184.0 67.001877 172.0 67.107811 176.0 67.316673 152.0 67.357498 224.0 67.373833 176.0 68.025604 196.0 68.117561 160.0 68.186569 212.0 68.85051 176.0 68.962852 180.0 69.015755 180.0 69.348503 176.0 69.854279 212.0 70.488495 148.0 70.806343 220.0 71.737198 172.0 72.323341 140.0 72.363976 172.0 72.475761 144.0 72.499481 404.0 72.689407 152.0 72.702988 160.0 72.857498 160.0 73.081642 124.0 73.115952 180.0 73.345886 188.0 75.68676 124.0 76.07766 184.0 76.671288 180.0 78.307144 244.0 78.953079 180.0 78.979614 204.0 79.433067 184.0 79.495171 184.0 79.662064 152.0 79.786461 148.0 80.365288 232.0 80.590813 260.0 80.622429 156.0 81.486099 160.0 81.808136 176.0 82.799301 188.0 83.016769 144.0 83.973373 180.0 84.137596 168.0 84.843765 164.0 85.749977 168.0 86.562828 180.0 87.526558 184.0 87.776253 156.0 87.862045 156.0 88.241173 168.0 88.615486 196.0 88.859222 164.0 89.315712 168.0 89.586777 256.0 89.72435 204.0 90.056465 152.0 90.273796 160.0 90.417572 144.0 90.61261 160.0 91.079277 156.0 91.30735 152.0 91.643471 128.0 92.255005 144.0 93.072739 324.0 93.103813 168.0 93.26712 148.0 94.216446 228.0 94.514885 148.0 95.04882 1208.0 95.086029 464.0 95.368172 216.0 95.447876 168.0 95.659943 168.0 95.987259 148.0 96.004807 168.0 96.055519 152.0 96.078369 136.0 96.162834 172.0 96.356148 152.0 96.389366 156.0 97.34333 184.0 97.388496 176.0 97.769913 236.0 97.863083 144.0 98.05764 148.0 98.097549 992.0 98.625877 152.0 98.817696 140.0 98.90873 160.0 98.985939 180.0 99.034088 248.0 99.09951 276.0 99.408165 160.0 99.837257 152.0 100.746155 172.0 100.998024 140.0 101.289986 144.0 101.52877 156.0 101.6661 120.0 101.743469 160.0 101.904137 140.0 102.290253 160.0 102.475533 156.0 102.679123 192.0 102.989944 140.0 103.103088 160.0 104.192604 172.0 105.05027 240.0 105.707932 148.0 106.066559 180.0 106.534424 180.0 106.993027 144.0 107.073326 176.0 107.126884 140.0 107.401344 132.0 107.81189 152.0 107.952461 188.0 108.080048 1116.0 108.6567 152.0 108.9058 176.0 109.011604 168.0 109.064583 900.0 109.085815 132.0 109.128151 184.0 109.334084 140.0 109.611847 156.0 109.834122 188.0 109.857071 248.0 110.057426 160.0 110.095894 620.0 110.119499 204.0 110.586319 148.0 110.663773 160.0 110.776863 156.0 111.082909 184.0 111.102783 192.0 112.007805 212.0 112.167953 204.0 112.233025 296.0 112.372513 212.0 113.188377 148.0 113.448975 148.0 113.998695 156.0 114.022072 152.0 114.268738 180.0 114.349602 144.0 114.390038 176.0 114.553154 160.0 114.803604 148.0 115.670815 140.0 116.050179 144.0 116.107971 116.0 116.251633 148.0 116.449142 156.0 116.61673 240.0 117.243011 188.0 118.297043 156.0 118.376335 224.0 118.860542 152.0 119.386116 156.0 119.573326 140.0 120.043594 152.0 122.067261 192.0 122.120949 164.0 122.326447 144.0 122.747681 168.0 122.820457 180.0 123.102951 160.0 123.13829 152.0 123.51403 144.0 123.662277 144.0 124.120773 228.0 124.210365 188.0 124.324593 132.0 124.429253 248.0 124.929283 148.0 125.178558 160.0 125.55294 184.0 125.793915 140.0 126.012772 148.0 126.098183 196.0 126.254181 192.0 126.589851 188.0 126.98204 276.0 127.091957 140.0 127.359108 156.0 127.790726 204.0 128.268143 180.0 128.522995 184.0 128.552322 140.0 128.86618 148.0 128.92926 136.0 129.287354 148.0 129.739777 160.0 129.869308 156.0 130.06189 168.0 130.077774 156.0 130.238998 160.0 130.948624 184.0 131.220917 156.0 131.258545 168.0 132.224869 168.0 132.47673 204.0 132.559204 164.0 132.646301 176.0 132.728836 140.0 132.939743 136.0 133.045456 168.0 133.436005 140.0 134.00679 860.0 134.251129 152.0 134.932281 164.0 134.978516 216.0 135.014175 320.0 135.032974 132.0 135.72876 148.0 135.929489 184.0 136.02037 2408.0 136.073761 852.0 136.484222 144.0 136.602005 188.0 136.913879 208.0 137.021027 140.0 137.081619 216.0 137.125885 200.0 137.307739 196.0 137.928802 204.0 138.001663 144.0 138.091919 1064.0 138.150955 196.0 138.253906 180.0 138.703583 188.0 138.736404 184.0 138.860687 140.0 138.940811 176.0 139.088165 140.0 139.11554 204.0 139.511093 144.0 139.541656 192.0 139.60141 176.0 139.993439 212.0 140.19838 180.0 141.641968 188.0 142.080521 220.0 142.721786 144.0 143.424545 160.0 144.069107 276.0 144.168701 148.0 144.199768 160.0 144.90329 224.0 145.079132 232.0 145.30127 148.0 145.702194 144.0 146.067596 156.0 147.04364 220.0 147.299347 152.0 147.437073 192.0 147.816742 180.0 148.016968 172.0 148.347137 144.0 148.560547 160.0 148.737686 156.0 149.017609 240.0 149.047119 160.0 149.452179 160.0 150.033432 620.0 150.135132 192.0 150.748154 188.0 150.900955 144.0 150.981644 184.0 151.033875 992.0 151.133301 140.0 151.263016 140.0 151.456451 152.0 151.5569 216.0 151.959 160.0 152.03476 132.0 152.143555 216.0 153.028122 160.0 153.045364 204.0 153.222687 188.0 153.383255 168.0 153.449753 152.0 153.883652 164.0 153.952911 160.0 154.04541 216.0 154.087402 34572.0 154.208878 104.0 154.409988 160.0 155.090561 2812.0 155.128036 172.0 155.352798 224.0 155.552231 164.0 155.808014 140.0 156.089615 172.0 156.294006 160.0 156.49942 188.0 156.564163 160.0 156.823257 224.0 156.918625 140.0 157.01651 136.0 157.105026 248.0 157.154938 156.0 157.419525 180.0 157.976868 176.0 158.172058 144.0 158.297241 192.0 158.427475 144.0 158.555267 208.0 158.908829 140.0 160.02092 408.0 160.352219 260.0 161.015442 480.0 161.263336 176.0 161.723663 208.0 161.842651 180.0 161.949005 148.0 162.035019 340.0 162.055405 140.0 162.897675 212.0 162.915451 144.0 163.035294 600.0 163.240784 152.0 163.56134 168.0 164.001999 192.0 164.043839 156.0 164.180466 164.0 164.274826 196.0 164.310547 172.0 164.467941 152.0 164.494278 176.0 164.514709 156.0 164.805847 196.0 165.043564 144.0 165.084473 140.0 165.110046 204.0 165.173111 164.0 165.225159 288.0 165.591187 240.0 165.716705 140.0 165.741257 152.0 165.77565 172.0 165.812897 124.0 165.870468 160.0 165.9272 124.0 165.984421 116.0 166.039703 208.0 166.058701 332.0 166.086945 78820.0 166.315979 152.0 166.476273 168.0 166.747818 256.0 166.784088 128.0 166.915375 192.0 167.090607 5340.0 167.174835 212.0 167.294281 124.0 167.365677 144.0 167.538223 144.0 167.787033 96.0 168.093124 628.0 168.151917 268.0 168.38118 140.0 168.411713 148.0 168.797745 140.0 168.901199 140.0 169.180664 180.0 169.522552 180.0 169.547424 112.0 169.56662 160.0 169.786987 196.0 171.706299 140.0 171.745422 168.0 172.107101 200.0 172.283142 144.0 172.510498 144.0 172.879288 164.0 172.989212 196.0 173.520386 116.0 173.85939 196.0 174.032639 156.0 174.119293 196.0 174.750168 156.0 174.865952 208.0 174.900162 144.0 175.033112 788.0 175.564102 196.0 175.806793 200.0 175.933487 148.0 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421.518341 212.0 421.82486 164.0 421.906097 148.0 421.941376 132.0 422.061981 236.0 422.416626 156.0 422.455414 140.0 423.025879 152.0 423.190643 160.0 423.216827 116.0 423.282227 164.0 423.326385 116.0 423.388733 176.0 423.60257 120.0 423.699524 200.0 423.774017 140.0 423.894958 100.0 424.085114 280.0 424.200989 160.0 424.231201 252.0 424.324524 152.0 424.411316 124.0 424.454163 292.0 424.515594 204.0 424.599457 128.0 424.643951 148.0 424.68576 236.0 424.732941 108.0 424.825897 132.0 424.868927 392.0 424.927277 156.0 424.963898 156.0 425.017792 140.0 425.093903 100.0 425.202789 5772.0 425.436615 508.0 425.46994 140.0 425.572662 108.0 425.641602 248.0 425.72934 168.0 425.794495 240.0 425.861755 116.0 425.899689 280.0 425.939819 260.0 425.979706 240.0 425.996033 112.0 426.009399 284.0 426.065918 328.0 426.10025 376.0 426.202484 1724.0 426.293854 136.0 426.326874 244.0 426.377075 164.0 426.414246 152.0 426.448212 352.0 426.520874 256.0 426.579651 272.0 426.596161 268.0 426.606445 360.0 426.659698 292.0 426.709961 496.0 426.758881 300.0 426.805206 372.0 426.841888 356.0 426.861969 476.0 426.896362 544.0 426.960114 416.0 427.013153 220.0 427.094177 804.0 427.218964 316572.0 427.33429 320.0 427.366974 264.0 427.437225 312.0 427.496338 528.0 427.602386 1592.0 427.66806 500.0 427.730804 1052.0 427.844482 624.0 427.906036 13676.0 427.950989 484.0 427.99057 668.0 428.01947 392.0 428.05957 364.0 428.074799 440.0 428.117706 444.0 428.156036 200.0 428.221649 178688.0 428.367859 228.0 428.40274 280.0 428.461975 228.0 428.52063 368.0 428.583679 468.0 428.615082 948.0 428.660645 232.0 428.718109 132.0 428.779358 232.0 428.854706 144.0 428.901764 2072.0 428.937897 436.0 429.058594 180.0 429.115417 176.0 429.143555 256.0 429.217957 61768.0 429.392731 200.0 429.523895 212.0 429.585175 404.0 429.663635 284.0 429.712311 112.0 429.784424 236.0 429.837402 180.0 429.894196 448.0 429.977814 152.0 430.038757 116.0 430.071106 212.0 430.102142 248.0 430.218872 7176.0 430.358002 260.0 430.424133 188.0 430.527374 276.0 430.615845 496.0 430.665558 200.0 430.69278 400.0 430.756439 384.0 430.77359 292.0 430.823059 432.0 430.89328 504.0 430.924286 476.0 430.988647 576.0 431.024323 344.0 431.078064 172.0 431.117981 188.0 431.218872 564.0 431.293976 184.0 431.310791 188.0 431.366516 228.0 431.495361 276.0 431.532806 124.0 431.629761 128.0 431.720581 188.0 431.768097 112.0 431.829865 104.0 431.877045 316.0 431.958069 268.0 432.023621 160.0 432.064117 308.0 432.145905 176.0 432.404266 108.0 432.559601 100.0 432.816895 156.0 433.103241 112.0 433.413513 96.0 433.812836 116.0 434.134705 104.0 434.37085 96.0 435.944092 132.0 436.017029 120.0 436.838318 120.0 437.287231 140.0 437.612152 116.0 439.373657 164.0 440.117676 104.0 440.464417 104.0 441.471405 172.0 442.641327 108.0 444.335663 96.0 444.411896 148.0 444.680786 124.0 445.202972 184.0 445.803711 160.0 447.566193 188.0 452.28537 128.0 458.708557 144.0 478.195618 148.0 483.073242 124.0 549.895874 156.0 593.221252 140.0 597.699097 156.0 599.677185 104.0 609.655212 148.0 620.779663 116.0 623.44519 128.0 625.512085 204.0 629.450684 156.0 633.55481 104.0 636.616455 152.0 640.700684 168.0 642.9729 108.0 689.525146 100.0 776.036804 152.0 776.691162 192.0 801.23999 108.0 1034.896484 112.0 1139.490356 224.0 1142.932739 148.0 1182.483521 168.0 1227.862305 160.0 1304.503296 144.0 1412.508667 156.0 1448.171875 180.0 1455.171143 144.0 1458.855713 160.0 1459.129395 184.0 1485.322876 148.0 1490.228394 256.0 1498.545532 152.0 1520.622803 188.0 1525.749512 160.0 1526.309326 164.0 1533.299805 176.0 1536.785522 156.0 1543.338501 160.0 1552.902954 128.0 1575.538818 164.0 1576.012939 156.0 1581.469482 164.0 1585.849487 184.0 1586.78479 168.0 1593.769287 184.0 1614.262939 152.0 1614.966797 212.0 1622.686279 168.0 1623.616455 168.0 1626.119507 232.0 1628.134644 148.0 1644.671753 176.0 1651.070679 184.0 1655.270508 188.0 1681.879761 148.0 1687.483765 144.0 1691.786987 172.0 1692.008057 148.0 1699.121704 156.0 1718.810669 140.0 1725.525635 144.0 1739.791626 172.0 1745.266724 196.0 1759.413696 184.0 1762.554077 140.0 1773.072876 140.0 1773.500366 200.0 1777.643311 188.0 1787.34021 152.0 1788.358521 192.0 1790.724365 188.0 1799.528076 184.0 1811.943604 232.0 1821.257935 192.0 1822.285767 164.0 1830.340576 144.0 1830.510864 160.0 1836.7323 156.0 1838.157104 168.0 1844.793335 192.0 1847.461426 236.0 1849.617798 152.0 1858.195923 180.0 1863.226929 144.0 1869.219727 152.0 1874.187988 156.0 1875.739258 172.0 1884.628296 160.0 1886.365356 168.0 1886.512329 152.0 1897.064819 144.0 1898.391357 172.0 1899.831177 176.0 1903.745605 180.0 1906.586426 144.0 1910.05542 148.0 1910.368652 168.0 1931.329712 188.0 1932.300781 160.0 1953.627808 164.0 1957.403564 204.0 1959.711304 176.0 1968.390625 168.0 1970.422119 160.0 1974.567871 160.0 1977.133423 160.0 1978.053955 160.0 1982.12793 192.0 1997.878418 140.0 1999.951782 164.0 END IONS BEGIN IONS PEPMASS=308.186 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Buflomedil HCl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079034 SCANS=1110 62.706825 196.0 65.461456 212.0 66.760925 140.0 72.579102 160.0 79.617599 160.0 91.05452 152.0 92.350334 164.0 93.590256 156.0 95.085991 244.0 95.646248 164.0 109.037849 228.0 112.117287 196.0 114.370804 208.0 115.052933 180.0 121.067375 232.0 123.078751 152.0 124.086182 188.0 126.952789 176.0 129.069519 140.0 137.019852 184.0 137.781479 160.0 138.307632 176.0 139.877975 204.0 140.042786 332.0 140.107483 5900.0 141.109177 220.0 142.895309 148.0 149.056976 156.0 151.072571 260.0 152.052139 196.0 157.065002 168.0 164.088547 208.0 165.095184 244.0 168.088547 188.0 173.025742 140.0 173.534012 220.0 174.069275 196.0 176.855896 144.0 177.088898 168.0 178.063812 160.0 178.102188 368.0 179.106506 172.0 180.049026 180.0 181.086472 1084.0 184.390594 184.0 186.97789 184.0 187.282837 176.0 189.053833 216.0 190.06311 184.0 191.07106 368.0 192.076996 168.0 193.079514 196.0 193.11824 140.0 193.483505 288.0 194.094223 140.0 194.956345 140.0 195.065231 2756.0 195.101593 300.0 196.072479 592.0 196.119675 232.0 197.03775 180.0 197.599701 180.0 198.487579 152.0 199.085175 1116.0 200.093384 184.0 201.132111 244.0 204.075455 288.0 205.091827 160.0 206.259247 140.0 206.533737 148.0 208.079483 196.0 209.1203 304.0 211.555099 176.0 221.117691 180.0 222.086319 308.0 224.090729 156.0 224.928726 152.0 227.104019 176.0 229.121033 140.0 231.101593 176.0 235.83345 156.0 237.112534 5128.0 237.213928 212.0 238.115265 736.0 239.112946 132.0 249.077621 144.0 249.876099 188.0 252.039001 140.0 255.08197 124.0 255.583954 148.0 260.067596 148.0 265.03717 160.0 265.105225 176.0 265.520203 156.0 269.115936 200.0 284.915344 152.0 285.614532 200.0 287.872589 148.0 288.988037 208.0 289.057312 2328.0 289.157166 168.0 290.060944 504.0 290.17569 400.0 291.180084 292.0 295.055573 180.0 300.999634 152.0 305.501801 144.0 306.171295 1380.0 306.212433 112.0 307.069977 1380.0 307.121368 960.0 307.17868 304.0 307.598145 180.0 307.987152 212.0 308.070251 800.0 308.122925 172.0 308.185608 10224.0 308.428894 104.0 308.894806 128.0 309.062683 128.0 309.130585 412.0 309.189209 1728.0 309.273102 168.0 310.189728 316.0 311.060425 176.0 311.131744 152.0 311.222137 172.0 312.099884 172.0 341.952637 156.0 364.197906 172.0 425.131653 168.0 426.137787 148.0 689.395691 156.0 1415.943115 208.0 1496.872925 144.0 1769.026123 168.0 1866.861328 204.0 END IONS BEGIN IONS PEPMASS=498.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=idarubicin hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079035 SCANS=1166 47.325169 168.0 47.367622 220.0 47.809731 180.0 48.802944 144.0 49.817604 184.0 50.191978 184.0 50.617302 232.0 53.849106 224.0 56.937355 172.0 58.90493 156.0 59.011906 144.0 59.403965 152.0 59.868137 156.0 60.702618 168.0 60.935444 200.0 60.94632 176.0 62.203541 164.0 64.540443 160.0 67.58802 212.0 68.06665 140.0 69.604744 156.0 70.413315 140.0 72.828621 196.0 74.267509 172.0 75.041359 204.0 76.817245 224.0 78.254311 188.0 79.498718 172.0 80.026642 164.0 82.300201 240.0 83.187317 244.0 83.503479 152.0 84.847435 156.0 85.418549 176.0 86.063583 152.0 88.173874 148.0 88.396416 172.0 91.054779 196.0 92.572609 156.0 92.975189 140.0 94.062653 160.0 94.499405 144.0 94.842171 224.0 95.001175 164.0 95.051643 296.0 95.239937 140.0 95.547073 172.0 96.053566 176.0 96.772736 204.0 98.71682 212.0 99.557838 172.0 99.825325 160.0 105.029869 140.0 106.435844 196.0 108.240097 288.0 110.747536 152.0 112.018341 204.0 112.075302 2264.0 113.059776 2812.0 114.062859 328.0 114.826836 172.0 115.062737 116.0 115.444023 140.0 116.784431 180.0 117.94445 196.0 119.699585 192.0 120.56562 184.0 121.119164 140.0 122.285049 164.0 124.431473 160.0 127.795219 176.0 129.698975 200.0 130.030106 160.0 130.059067 232.0 130.087265 31416.0 130.211731 208.0 130.34201 116.0 130.416214 176.0 131.089294 2616.0 131.151398 160.0 132.090149 252.0 133.023926 160.0 134.150635 144.0 136.997742 184.0 141.670395 192.0 142.479355 148.0 145.035095 160.0 145.529282 184.0 148.097229 564.0 151.441757 176.0 151.490753 212.0 157.41452 164.0 163.418823 160.0 165.115158 184.0 166.681473 152.0 166.910233 168.0 177.247971 168.0 179.02243 196.0 179.091675 140.0 180.089203 144.0 183.031113 176.0 184.090851 180.0 184.790924 160.0 185.050751 188.0 187.60939 172.0 187.656296 176.0 188.062759 176.0 189.067337 176.0 190.318512 144.0 190.450317 168.0 190.620651 188.0 191.087753 512.0 192.521423 156.0 193.076889 148.0 194.076538 140.0 197.5383 152.0 198.619537 148.0 198.841187 172.0 200.041382 252.0 205.069168 164.0 207.080002 272.0 207.679596 188.0 208.084213 160.0 209.784439 204.0 212.996445 156.0 214.845825 156.0 217.070099 352.0 217.980682 224.0 218.069214 192.0 219.078445 160.0 219.154724 140.0 221.058502 124.0 221.610001 152.0 223.576492 128.0 223.7603 176.0 225.445572 164.0 229.072998 176.0 230.086258 164.0 231.068481 160.0 231.577026 148.0 235.07373 280.0 237.492203 212.0 239.047653 228.0 240.021042 164.0 243.015121 184.0 243.288223 240.0 245.06131 136.0 246.060654 252.0 247.075195 472.0 248.078094 204.0 249.052902 360.0 256.20816 168.0 256.275055 172.0 259.081726 180.0 261.025146 200.0 262.648285 176.0 263.069458 1836.0 264.065948 156.0 264.739349 172.0 265.070038 152.0 270.21756 148.0 273.054077 1040.0 274.063721 144.0 274.560028 188.0 275.77829 188.0 276.079132 148.0 278.551666 140.0 282.093872 160.0 284.536041 148.0 285.486938 152.0 285.682007 180.0 289.07962 200.0 289.758423 120.0 289.970276 144.0 290.124481 104.0 290.647369 120.0 290.717194 116.0 290.833527 160.0 290.943542 180.0 291.066528 100956.0 291.129822 452.0 291.175049 96.0 291.262543 156.0 291.424866 160.0 291.771729 124.0 291.819672 124.0 291.967804 200.0 292.069305 19436.0 292.20462 136.0 292.283539 152.0 292.995392 104.0 293.071533 3220.0 293.112946 180.0 293.229584 144.0 293.559753 136.0 293.589996 128.0 293.904785 236.0 294.012207 124.0 294.071472 248.0 294.158173 132.0 294.273407 160.0 295.166992 132.0 295.543518 112.0 299.840759 192.0 305.081879 504.0 306.085175 164.0 309.295105 148.0 310.078278 140.0 315.066467 324.0 315.118713 140.0 318.075714 160.0 321.378265 188.0 332.679382 196.0 332.790283 112.0 332.85849 120.0 333.016235 188.0 333.076752 31276.0 333.177338 100.0 333.287964 140.0 333.895233 200.0 334.080261 6388.0 334.347717 260.0 335.081024 1320.0 335.247223 164.0 335.966797 148.0 336.046661 164.0 336.089722 404.0 336.267426 140.0 344.855499 156.0 351.086395 3180.0 352.091827 1120.0 353.084869 112.0 368.106964 124.0 458.977142 140.0 472.264557 176.0 480.153992 116.0 480.186462 232.0 482.623383 156.0 498.176544 1664.0 498.327911 212.0 499.18219 764.0 500.181732 256.0 502.200775 140.0 520.944702 140.0 549.191345 144.0 567.982849 148.0 773.726501 140.0 834.430603 252.0 1062.123047 144.0 1405.120361 156.0 1576.328979 152.0 1576.76355 208.0 1583.805176 152.0 1618.111572 156.0 1621.195435 244.0 1651.531616 224.0 1714.778076 192.0 1722.467896 160.0 1727.154663 160.0 1731.930542 200.0 1734.855713 188.0 1796.152466 160.0 1905.934692 232.0 1917.21228 188.0 1948.405884 200.0 1956.347046 244.0 1960.74231 180.0 1987.146362 172.0 END IONS BEGIN IONS PEPMASS=295.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003352_G2_H11_BC7_01_15721.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=alosetron??monohydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1[nH]cnc1CN2CCc3c(C2=O)c4ccccc4n3C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079036 SCANS=1056 45.28022 172.0 45.513557 160.0 45.820713 96.0 46.146832 304.0 46.332249 196.0 46.662041 176.0 47.104946 220.0 47.621342 148.0 47.633701 160.0 47.663929 200.0 47.674923 176.0 47.773918 192.0 47.789894 196.0 48.35043 160.0 48.472546 156.0 49.451588 176.0 50.066521 152.0 50.431934 192.0 50.702866 140.0 50.727772 168.0 51.257904 144.0 51.550434 184.0 51.674835 188.0 52.473385 168.0 52.60611 148.0 53.403069 168.0 53.602516 156.0 53.910423 240.0 54.310112 164.0 54.32478 140.0 54.427517 196.0 54.52594 140.0 54.725998 152.0 55.062214 216.0 55.091755 140.0 55.158253 196.0 55.214436 140.0 56.919289 184.0 57.770844 168.0 57.804127 180.0 57.86013 236.0 58.605865 212.0 58.851429 204.0 60.053028 148.0 61.291698 160.0 61.80072 192.0 61.83202 148.0 62.231747 144.0 62.569775 164.0 63.727505 248.0 64.55159 164.0 66.538315 148.0 66.710518 240.0 68.156937 140.0 68.183228 188.0 69.406036 200.0 69.463974 100.0 69.635475 224.0 69.733765 128.0 70.540245 152.0 71.518166 200.0 71.597298 196.0 71.763847 124.0 71.841698 152.0 72.993416 252.0 74.209145 172.0 74.270882 192.0 75.767174 168.0 75.990822 140.0 76.658524 164.0 76.96553 224.0 77.579109 184.0 77.798912 304.0 77.942924 160.0 78.453331 168.0 80.54789 200.0 82.157555 140.0 82.692413 244.0 82.75396 160.0 83.765518 164.0 84.274506 152.0 84.504883 188.0 85.383537 156.0 86.104134 168.0 86.525734 188.0 86.69429 184.0 86.835182 220.0 86.948357 156.0 87.160049 176.0 87.468773 152.0 87.929146 160.0 88.173805 212.0 89.131401 332.0 89.262985 160.0 89.473709 148.0 90.029953 196.0 90.148964 188.0 90.366409 144.0 90.559502 180.0 90.750893 148.0 90.872284 172.0 91.657547 188.0 91.802422 140.0 92.142174 164.0 92.509354 144.0 93.442047 148.0 94.085739 156.0 94.937096 148.0 95.060905 8600.0 95.119469 164.0 95.151649 104.0 95.585907 160.0 96.062576 448.0 96.406876 188.0 96.604355 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216.0 1928.248901 180.0 1929.140503 164.0 1935.045654 164.0 1935.30835 144.0 1936.551758 160.0 1936.691895 164.0 1937.445312 212.0 1943.126221 144.0 1944.654907 200.0 1945.443115 204.0 1946.022583 140.0 1946.786499 156.0 1947.02356 140.0 1950.696289 180.0 1956.528687 156.0 1956.748779 168.0 1957.497192 148.0 1958.818237 212.0 1959.549438 152.0 1959.681641 192.0 1963.507324 216.0 1965.315186 176.0 1965.695068 152.0 1966.524658 176.0 1968.334351 168.0 1968.996704 168.0 1972.274536 240.0 1972.371826 188.0 1974.060425 184.0 1974.644165 152.0 1979.31665 172.0 1979.467163 176.0 1980.379272 140.0 1982.298584 204.0 1982.567627 180.0 1982.851196 156.0 1983.099365 180.0 1983.653564 124.0 1983.835083 164.0 1983.959229 144.0 1985.102905 208.0 1985.280273 176.0 1990.373779 252.0 1993.669434 188.0 1993.962646 164.0 1994.807129 144.0 1994.949341 196.0 1997.883911 180.0 2000.838501 176.0 2002.085083 156.0 2002.245483 168.0 END IONS BEGIN IONS PEPMASS=173.107 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Tryptoline M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C1Cc2c(CN1)[nH]c3ccccc23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079038 SCANS=1017 45.265568 140.0 45.510948 260.0 45.730072 156.0 45.934883 216.0 46.4869 172.0 47.844017 164.0 48.013668 148.0 48.038498 140.0 48.382603 144.0 49.852776 164.0 50.820045 172.0 51.364918 152.0 51.555717 188.0 51.599121 148.0 53.044514 184.0 53.054661 160.0 53.159092 188.0 54.042118 180.0 54.105049 160.0 54.364487 168.0 55.006199 168.0 55.060829 288.0 55.586369 200.0 56.758827 172.0 56.911877 152.0 56.953926 148.0 57.277325 164.0 57.693817 168.0 58.254524 168.0 59.152706 144.0 59.342674 152.0 59.883591 144.0 59.905155 160.0 60.47958 204.0 60.570938 172.0 60.640663 184.0 60.756958 160.0 61.01165 152.0 62.181622 148.0 62.785755 144.0 63.840473 176.0 65.027504 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1816.217773 140.0 1822.822754 160.0 1823.961548 144.0 1827.06543 140.0 1840.99292 164.0 1843.042969 188.0 1852.505249 188.0 1863.357544 144.0 1863.546509 204.0 1869.049316 156.0 1869.789429 180.0 1882.297852 192.0 1887.12793 232.0 1888.649902 148.0 1893.401489 164.0 1894.068359 176.0 1900.405518 224.0 1902.366943 252.0 1910.370361 152.0 1914.130249 144.0 1928.026733 164.0 1931.217773 160.0 1933.247559 180.0 1937.012329 224.0 1944.588013 236.0 1966.662109 168.0 1975.418823 140.0 1976.657349 216.0 1986.970703 152.0 1987.139282 148.0 1993.079224 160.0 1996.048096 192.0 1996.519409 152.0 1997.657837 144.0 2000.808105 144.0 2001.680664 148.0 2002.214966 152.0 END IONS BEGIN IONS PEPMASS=235.119 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=4-methoxy-2-(5-methoxy-3-methylpyrazol-1-yl)-6-methylpyrimidine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(C)nn1c2nc(C)cc(OC)n2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079039 SCANS=1114 45.011463 148.0 45.276241 152.0 45.742149 148.0 45.815979 160.0 45.976673 140.0 46.009068 184.0 46.253746 156.0 46.358032 152.0 46.463795 156.0 46.507217 184.0 46.634895 220.0 47.178783 144.0 47.191544 144.0 47.669468 156.0 47.899231 152.0 48.049847 156.0 48.658451 212.0 48.958797 144.0 49.381676 172.0 49.45163 172.0 49.691257 164.0 49.737568 176.0 49.753006 176.0 49.816204 192.0 50.717896 160.0 50.766098 180.0 50.866837 164.0 50.907101 212.0 51.04443 180.0 51.567631 152.0 51.722103 168.0 51.900707 104.0 52.120796 164.0 52.178288 156.0 52.261707 156.0 52.410015 172.0 52.620594 148.0 52.669895 144.0 53.499153 148.0 53.558857 152.0 53.762974 156.0 54.106468 200.0 54.131363 148.0 54.274963 224.0 54.334419 112.0 54.527458 156.0 54.609791 208.0 54.730465 176.0 54.835056 180.0 55.285496 176.0 55.343227 140.0 55.40247 144.0 55.506218 216.0 55.960892 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116.885559 252.0 117.027618 160.0 117.096527 176.0 117.552261 160.0 117.590248 168.0 117.974724 168.0 118.225624 220.0 118.57267 208.0 118.78141 176.0 119.060951 172.0 119.669113 156.0 119.719193 324.0 119.751862 184.0 120.044647 284.0 120.163857 192.0 120.683678 144.0 121.051865 184.0 121.079346 152.0 121.434792 144.0 121.583977 152.0 121.836487 176.0 122.04818 1872.0 122.069344 404.0 122.190445 208.0 122.403938 164.0 122.551521 152.0 122.599998 152.0 122.666115 148.0 122.81385 188.0 122.866791 140.0 123.055855 18772.0 123.093956 300.0 123.213234 136.0 123.346779 124.0 123.737549 208.0 123.857132 164.0 124.063377 4144.0 124.120026 100.0 124.549179 144.0 124.617432 172.0 124.656891 116.0 125.067017 544.0 125.477142 196.0 126.061394 316.0 126.47345 144.0 126.520454 200.0 126.988777 180.0 127.435493 164.0 127.475945 140.0 127.536995 192.0 127.57708 148.0 127.696259 156.0 127.792984 160.0 127.941521 152.0 128.085938 216.0 128.15773 140.0 128.268158 148.0 128.389908 156.0 128.649384 364.0 128.999527 200.0 129.085449 176.0 129.370529 172.0 129.612869 172.0 130.041473 184.0 130.303421 180.0 130.330765 148.0 130.511719 172.0 130.971405 148.0 131.061432 168.0 131.251724 156.0 131.279083 164.0 131.568863 164.0 131.838379 184.0 132.076157 204.0 132.211136 268.0 132.385132 204.0 132.744904 184.0 132.786179 220.0 133.074203 404.0 133.116638 212.0 133.180954 212.0 133.272232 180.0 133.298111 192.0 133.396942 148.0 133.534897 240.0 133.643021 152.0 133.976852 152.0 134.043732 380.0 134.06897 324.0 135.01091 184.0 135.065323 840.0 135.092239 380.0 135.250275 252.0 135.383499 188.0 136.03624 316.0 136.053116 340.0 136.069672 204.0 136.083633 376.0 136.205734 216.0 136.892944 188.0 136.944168 152.0 137.058853 3172.0 137.120499 164.0 137.160324 136.0 137.396393 192.0 137.573746 164.0 137.590775 152.0 137.636795 160.0 137.928818 168.0 138.06636 5892.0 138.50209 204.0 138.58876 152.0 138.708282 152.0 138.83255 244.0 139.073029 1152.0 139.319153 176.0 139.572235 180.0 139.687485 140.0 139.984024 216.0 140.055542 252.0 140.080322 172.0 140.653595 140.0 140.828568 112.0 140.882645 164.0 140.903915 196.0 141.06485 504.0 141.369705 168.0 141.625397 156.0 141.677521 180.0 141.853622 140.0 142.362274 148.0 142.771729 192.0 142.857361 152.0 143.056061 156.0 143.073914 148.0 143.366882 264.0 143.450302 160.0 143.864594 156.0 144.085083 152.0 144.168716 148.0 144.226074 224.0 144.600616 180.0 144.699738 192.0 144.742828 148.0 144.766769 172.0 144.97998 164.0 145.059906 160.0 145.342072 212.0 146.068481 296.0 146.139786 192.0 146.192719 160.0 146.289444 168.0 146.36525 136.0 147.032135 164.0 147.054108 212.0 147.077972 356.0 147.135162 140.0 147.156891 144.0 147.40567 156.0 147.658585 116.0 147.746582 192.0 147.843369 144.0 148.059998 524.0 148.086273 752.0 148.104843 220.0 148.335037 212.0 148.359283 208.0 148.65239 132.0 148.696442 176.0 148.725555 144.0 149.072052 2408.0 149.172501 156.0 149.654205 156.0 149.764786 108.0 149.863663 148.0 149.99527 144.0 150.066833 3460.0 150.153168 152.0 150.567245 168.0 150.962097 164.0 151.052399 152.0 151.073853 584.0 151.553253 196.0 151.574066 152.0 151.637772 140.0 151.799576 144.0 151.873383 212.0 152.042114 152.0 152.082108 6692.0 152.432892 260.0 152.733749 236.0 153.088394 2924.0 153.250824 140.0 154.03949 328.0 154.084473 1088.0 154.25177 140.0 154.276489 156.0 154.479263 168.0 154.585648 164.0 154.632675 208.0 154.815872 156.0 155.043777 204.0 155.076828 108.0 155.100784 140.0 155.63913 152.0 155.718597 152.0 155.981339 140.0 156.053574 5116.0 156.094635 176.0 156.471283 184.0 156.780914 164.0 156.942932 200.0 157.059097 272.0 157.292206 152.0 157.636856 160.0 157.70433 232.0 158.187088 152.0 158.773392 268.0 158.811005 180.0 158.937164 168.0 159.06543 196.0 159.622177 188.0 159.762146 216.0 159.838501 168.0 160.052353 544.0 160.074814 364.0 160.125488 184.0 160.524078 120.0 161.00061 160.0 161.072784 380.0 161.480789 172.0 161.606979 204.0 161.941422 156.0 162.065704 500.0 162.21254 172.0 162.519409 172.0 162.599411 220.0 162.79863 200.0 162.879898 192.0 163.086884 6780.0 163.442062 128.0 163.515549 156.0 163.716812 136.0 163.83609 144.0 163.944885 116.0 164.047241 572.0 164.083725 5612.0 164.429367 164.0 164.471329 164.0 164.734329 176.0 164.910645 220.0 165.04715 120.0 165.089767 884.0 165.271225 236.0 165.326233 120.0 165.373657 132.0 165.404297 144.0 165.624512 172.0 165.805939 216.0 166.061325 812.0 166.098999 696.0 167.061996 148.0 167.10347 164.0 167.507339 148.0 167.551132 196.0 167.832062 184.0 168.06395 168.0 168.423035 160.0 168.446274 164.0 168.516037 164.0 168.665924 232.0 168.890869 188.0 169.175507 208.0 169.323105 160.0 169.356766 204.0 169.644394 212.0 169.680679 140.0 170.08017 180.0 170.461792 136.0 170.582886 160.0 170.859467 108.0 171.042984 244.0 171.069809 196.0 171.162476 200.0 171.333572 148.0 171.682846 164.0 171.980255 144.0 172.774643 200.0 172.986618 140.0 173.043793 152.0 173.089325 224.0 173.415024 120.0 173.618057 148.0 173.814804 164.0 174.066605 1488.0 174.45517 228.0 174.675415 124.0 174.865967 156.0 175.086334 228.0 175.5401 152.0 175.941422 164.0 176.04866 144.0 176.082489 3092.0 176.231949 140.0 176.385223 292.0 176.856049 372.0 176.996353 148.0 177.077286 16032.0 177.159042 196.0 177.457382 160.0 177.664246 176.0 177.886078 156.0 178.02858 180.0 178.097015 5404.0 178.160675 196.0 178.487595 196.0 178.583328 164.0 178.74028 176.0 178.82811 184.0 179.093094 9716.0 179.174652 168.0 179.229858 204.0 180.095459 760.0 180.425919 160.0 180.689697 156.0 180.875336 176.0 180.963669 172.0 181.088379 224.0 181.698013 184.0 181.738266 172.0 182.202744 168.0 182.226913 180.0 182.28334 140.0 182.447296 188.0 182.751205 148.0 182.901901 168.0 183.014969 160.0 183.17926 156.0 183.888397 164.0 184.142181 160.0 184.177292 164.0 184.302444 220.0 184.934723 152.0 185.375793 212.0 185.448975 180.0 185.524872 220.0 185.577469 240.0 185.60704 156.0 185.828613 324.0 185.863892 148.0 186.056198 164.0 186.654327 160.0 187.138657 184.0 187.253021 212.0 188.069046 2072.0 189.056641 320.0 189.078354 868.0 189.909637 152.0 190.07048 372.0 190.192245 184.0 190.312088 208.0 190.398163 140.0 190.447601 148.0 190.642654 172.0 190.829575 140.0 191.093597 5628.0 191.3526 156.0 191.384705 144.0 191.502899 208.0 191.988815 160.0 192.101074 25424.0 192.185242 196.0 192.239105 176.0 192.263916 184.0 192.388901 176.0 192.428391 144.0 192.975708 208.0 193.002243 164.0 193.104156 1828.0 193.220047 108.0 193.462936 116.0 193.589386 196.0 193.680267 156.0 194.104935 128.0 194.248138 136.0 194.448273 172.0 194.578735 172.0 194.832474 164.0 195.11261 148.0 195.715897 192.0 195.867569 268.0 196.032654 156.0 196.164444 148.0 196.694427 160.0 196.898254 152.0 197.345352 176.0 197.683807 144.0 198.751404 152.0 198.815948 176.0 199.512527 172.0 200.063919 156.0 201.168976 212.0 201.35994 164.0 201.507858 168.0 201.589798 188.0 201.694382 168.0 202.060745 388.0 202.18367 140.0 202.327713 188.0 202.594238 180.0 202.75 148.0 202.924744 160.0 203.092117 2876.0 203.269012 208.0 203.295456 280.0 203.548126 196.0 203.888092 216.0 203.953461 208.0 204.077591 14232.0 204.163269 156.0 204.536972 192.0 204.592972 196.0 205.072937 12584.0 205.277588 196.0 205.765213 180.0 205.879425 144.0 206.075577 1016.0 206.790466 120.0 206.854385 148.0 206.87442 196.0 207.071289 328.0 207.119949 352.0 207.253433 140.0 207.507553 148.0 208.06987 168.0 208.170364 172.0 208.48349 152.0 208.615707 160.0 208.842865 164.0 209.424271 152.0 209.52681 112.0 210.137772 148.0 210.297882 144.0 210.505753 164.0 210.918884 192.0 211.106812 164.0 211.465546 244.0 211.757965 176.0 211.882523 204.0 212.369507 152.0 213.258804 152.0 213.659256 172.0 214.559143 140.0 214.623291 180.0 214.990829 156.0 215.420517 120.0 215.785339 188.0 216.104782 216.0 216.224106 156.0 216.519791 192.0 217.504929 160.0 217.528412 168.0 217.644638 176.0 218.395233 144.0 218.589554 136.0 218.686508 168.0 218.864517 120.0 218.933823 152.0 218.991455 252.0 219.028061 204.0 219.086258 2824.0 219.393463 208.0 219.557648 140.0 219.602371 132.0 219.666061 100.0 219.735565 164.0 219.782776 156.0 219.835876 184.0 219.991684 164.0 220.057724 128.0 220.096512 121508.0 220.192459 164.0 220.33313 196.0 220.399506 96.0 220.486649 288.0 220.522797 156.0 220.575867 316.0 220.664474 100.0 220.758255 168.0 220.799622 112.0 220.882782 164.0 220.98114 128.0 221.09903 10112.0 221.248215 152.0 221.518417 148.0 221.599121 100.0 221.787842 204.0 222.075027 412.0 222.09935 844.0 222.426926 156.0 222.455475 116.0 222.602448 124.0 222.686844 116.0 222.77829 112.0 222.841049 132.0 222.875488 104.0 222.914185 128.0 223.067841 140.0 223.553513 116.0 223.764511 152.0 223.875 192.0 224.505234 208.0 225.054291 148.0 225.461594 204.0 225.910767 172.0 226.244202 200.0 226.747421 152.0 227.617371 200.0 227.989868 148.0 228.428055 168.0 228.492004 164.0 228.563553 108.0 229.48288 188.0 229.594452 168.0 230.065155 212.0 230.497116 156.0 231.677002 224.0 231.913361 252.0 232.510834 176.0 232.629211 192.0 232.650467 172.0 232.699036 160.0 232.913162 180.0 233.101517 96.0 233.357162 180.0 233.379272 144.0 233.4487 96.0 233.601624 148.0 233.953293 188.0 233.994995 216.0 234.02179 252.0 234.052872 148.0 234.138153 424.0 234.17363 164.0 234.217972 184.0 234.325226 168.0 234.378159 252.0 234.435043 116.0 234.471329 140.0 234.530563 436.0 234.559006 228.0 234.587051 164.0 234.617569 256.0 234.639069 264.0 234.682068 108.0 234.724503 304.0 234.751099 180.0 234.788559 124.0 234.834885 280.0 234.888275 144.0 234.938782 400.0 234.999069 464.0 235.031555 188.0 235.121796 230056.0 235.236496 208.0 235.329422 412.0 235.401428 588.0 235.469299 176.0 235.508759 372.0 235.588501 1248.0 235.623978 10612.0 235.663574 808.0 235.760803 268.0 235.800858 156.0 235.835129 108.0 235.867874 280.0 235.919907 416.0 235.949661 192.0 235.9776 308.0 236.010132 176.0 236.041473 208.0 236.12323 69920.0 236.199615 108.0 236.232101 108.0 236.266724 228.0 236.40657 172.0 236.489182 140.0 236.627914 160.0 236.66304 428.0 236.888504 156.0 236.925278 324.0 237.033783 248.0 237.059784 124.0 237.124634 5688.0 237.231186 136.0 237.278931 140.0 237.316422 120.0 237.359512 284.0 237.404434 204.0 237.551117 332.0 237.562149 256.0 237.602142 328.0 237.637741 180.0 237.697968 236.0 237.729782 256.0 237.771729 172.0 237.809662 324.0 237.832245 376.0 237.895676 284.0 237.921295 144.0 237.941895 308.0 237.976974 392.0 238.015594 100.0 238.104477 152.0 238.127121 420.0 238.392242 112.0 238.5672 164.0 238.651962 136.0 238.837326 140.0 238.863556 140.0 239.914703 96.0 240.090561 112.0 240.565475 96.0 240.63327 100.0 241.70462 96.0 244.8134 100.0 245.046906 140.0 245.322754 152.0 246.042343 156.0 246.300613 172.0 249.930328 140.0 278.973724 148.0 323.082489 152.0 347.63681 144.0 351.518036 144.0 369.087677 152.0 388.194702 160.0 411.733521 104.0 419.375824 160.0 660.437439 140.0 700.066406 152.0 712.846924 156.0 1221.14856 140.0 1260.873779 200.0 1286.051636 160.0 1377.44458 232.0 1401.653564 224.0 1413.294312 164.0 1430.217041 140.0 1445.575317 144.0 1458.916748 148.0 1459.40332 172.0 1468.038208 248.0 1479.093384 168.0 1488.377441 168.0 1491.688721 172.0 1498.630371 140.0 1504.082642 140.0 1506.515015 200.0 1518.698853 140.0 1523.224121 176.0 1533.019409 228.0 1549.090942 176.0 1550.916626 156.0 1649.874146 160.0 1651.022217 188.0 1692.941528 140.0 1699.015137 140.0 1706.867065 176.0 1718.637451 200.0 1720.923828 232.0 1721.27063 196.0 1741.078857 180.0 1742.765015 232.0 1743.795532 204.0 1745.441528 168.0 1747.055054 148.0 1754.708496 164.0 1756.142822 188.0 1787.559204 208.0 1794.14563 156.0 1797.434937 168.0 1797.941284 224.0 1808.429688 140.0 1811.876099 168.0 1812.138672 144.0 1812.765747 248.0 1829.514893 176.0 1832.606445 156.0 1836.979858 188.0 1841.119385 148.0 1841.819824 160.0 1847.418823 148.0 1849.480957 192.0 1856.660645 168.0 1863.072388 176.0 1868.359497 156.0 1870.028809 184.0 1881.432861 160.0 1890.049805 184.0 1893.729004 172.0 1896.683594 168.0 1906.386719 140.0 1907.951172 168.0 1910.699341 180.0 1915.278198 156.0 1916.794189 176.0 1924.836548 192.0 1940.568726 224.0 1949.91748 180.0 1951.666748 176.0 1952.414185 156.0 1959.931763 156.0 1970.114136 184.0 1972.560913 164.0 1972.852661 220.0 1978.302002 188.0 1982.687378 172.0 1994.535034 164.0 2002.596313 172.0 2003.219849 140.0 END IONS BEGIN IONS PEPMASS=182.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Homoveratrylamine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(CCN)cc1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079040 SCANS=972 46.550518 188.0 61.896259 176.0 67.063805 172.0 76.881813 180.0 85.405685 168.0 87.645782 148.0 89.298798 140.0 90.043251 180.0 91.052696 148.0 91.901695 216.0 96.903976 144.0 97.96714 340.0 98.835518 140.0 102.044838 148.0 103.054039 264.0 104.058281 200.0 105.038048 220.0 105.069206 752.0 106.072052 196.0 106.999214 144.0 107.048538 344.0 110.965485 148.0 111.570122 184.0 114.954849 148.0 118.040222 472.0 119.04821 308.0 120.056984 232.0 121.029388 144.0 121.064659 492.0 122.069313 232.0 123.045563 228.0 126.973083 252.0 130.775604 156.0 131.054352 288.0 133.027115 156.0 133.064774 488.0 134.071884 1020.0 135.044754 888.0 135.080032 388.0 136.04895 292.0 136.080002 148.0 137.063431 192.0 137.088623 156.0 140.899185 224.0 141.959381 120.0 143.958511 180.0 145.930542 148.0 147.260727 152.0 149.058212 156.0 150.067429 2496.0 151.037918 168.0 151.069153 320.0 151.946747 176.0 153.493835 164.0 156.272949 176.0 160.387527 168.0 162.971359 144.0 164.650055 180.0 164.969772 156.0 165.09108 14824.0 166.094742 1392.0 167.206085 144.0 167.374634 124.0 182.084564 180.0 183.098465 304.0 183.11731 164.0 1167.399902 196.0 1410.317993 204.0 1520.855835 152.0 1557.625488 208.0 1601.159546 184.0 1764.88623 180.0 1772.075928 144.0 1788.922729 144.0 1820.120117 184.0 1953.936035 156.0 2003.166504 152.0 END IONS BEGIN IONS PEPMASS=403.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079041 SCANS=1270 45.039478 184.0 56.673309 192.0 57.120693 216.0 57.20496 176.0 58.33498 188.0 64.774071 168.0 69.265617 196.0 70.819702 144.0 74.358398 164.0 78.379326 156.0 80.044403 148.0 80.445557 232.0 85.64859 168.0 89.332596 224.0 91.060234 148.0 93.071121 480.0 94.074181 176.0 95.080681 144.0 95.100082 220.0 95.204926 172.0 99.042267 188.0 101.039978 184.0 101.42646 156.0 102.268059 208.0 104.443192 204.0 105.070808 364.0 107.082527 156.0 107.894508 248.0 109.06691 180.0 109.098343 152.0 110.067802 176.0 111.078651 144.0 115.052956 168.0 115.193893 200.0 117.073837 136.0 119.089615 196.0 119.290497 140.0 121.062149 340.0 123.080803 140.0 123.120552 208.0 129.071793 172.0 130.075439 144.0 130.466156 156.0 131.0867 612.0 131.112579 168.0 133.06897 264.0 133.100845 256.0 135.079041 276.0 135.121857 168.0 137.091553 152.0 139.421707 184.0 139.511017 160.0 141.336487 140.0 143.086365 324.0 144.094559 176.0 145.061386 152.0 145.103027 832.0 145.990555 140.0 146.109833 312.0 147.043335 160.0 147.117188 756.0 148.086624 152.0 148.121704 152.0 149.095871 308.0 149.123505 336.0 150.102448 152.0 150.253662 156.0 154.088562 160.0 155.046158 156.0 155.086548 300.0 155.32634 148.0 157.100998 464.0 157.187286 184.0 157.43692 188.0 157.759232 188.0 158.006805 160.0 158.106903 440.0 159.080582 152.0 159.117203 1088.0 161.096649 408.0 161.131851 512.0 163.109344 248.0 165.092056 180.0 167.111511 208.0 167.149368 176.0 167.803589 180.0 169.069275 152.0 169.10379 612.0 169.76355 172.0 170.111221 172.0 171.116455 600.0 171.177185 184.0 173.096466 600.0 173.134232 300.0 174.187485 204.0 175.113922 360.0 177.868469 168.0 178.309372 180.0 179.088913 192.0 180.115829 172.0 181.104797 352.0 181.671082 144.0 182.10701 192.0 183.074097 140.0 183.118439 464.0 183.22493 140.0 184.115051 176.0 184.496033 184.0 185.106522 176.0 185.133316 588.0 186.101364 172.0 186.136505 176.0 187.117111 152.0 187.146561 156.0 188.079041 176.0 189.123077 156.0 191.085754 152.0 191.104492 176.0 193.121613 304.0 194.326065 164.0 194.531418 152.0 195.118195 784.0 195.470825 160.0 196.120865 468.0 197.093399 164.0 197.134033 1184.0 198.473602 176.0 199.108582 332.0 199.146118 472.0 200.12854 168.0 200.148254 144.0 201.044662 224.0 201.124619 132.0 205.096832 172.0 205.127823 232.0 206.107819 216.0 207.114258 276.0 208.12291 372.0 209.130997 620.0 210.098648 160.0 210.139359 304.0 210.49118 168.0 211.112762 540.0 211.14827 1116.0 212.115311 172.0 212.150528 400.0 213.128662 504.0 214.133575 160.0 214.171799 132.0 215.146881 320.0 215.179306 136.0 216.141647 152.0 219.124268 164.0 220.126114 120.0 221.131088 448.0 222.136078 428.0 223.110886 436.0 223.145889 248.0 223.278137 144.0 224.116638 200.0 224.146454 192.0 225.098938 160.0 225.126068 524.0 225.166428 156.0 226.133377 172.0 226.163239 140.0 227.144684 1000.0 228.145203 292.0 229.122406 156.0 229.1604 276.0 231.110703 144.0 231.138107 144.0 231.181686 200.0 232.128799 164.0 232.157578 192.0 232.219437 148.0 233.134705 240.0 234.14444 196.0 234.764954 144.0 235.149139 512.0 236.1642 172.0 237.142212 132.0 237.165787 292.0 239.146667 604.0 239.176788 192.0 241.122345 1000.0 241.154236 140.0 242.127014 356.0 243.138733 548.0 244.14035 400.0 245.153503 296.0 245.447311 148.0 247.14592 408.0 248.154343 368.0 249.166534 664.0 250.17012 328.0 250.909134 204.0 251.141647 748.0 251.178055 260.0 252.150452 140.0 254.135117 172.0 255.140533 324.0 256.135284 164.0 257.151794 700.0 258.116638 160.0 258.154602 276.0 259.137024 292.0 260.143829 168.0 261.134338 180.0 261.162842 556.0 262.176453 320.0 263.136475 124.0 263.179626 824.0 263.43576 144.0 263.752441 212.0 264.148346 116.0 264.182892 476.0 265.158386 160.0 265.231659 184.0 266.542786 172.0 267.139313 152.0 267.172729 136.0 269.150787 216.0 271.149628 196.0 272.167572 156.0 273.159851 236.0 274.173126 140.0 275.140625 168.0 275.172241 116.0 276.145142 152.0 277.160645 264.0 279.177429 640.0 279.206451 164.0 281.187775 404.0 282.147217 176.0 283.16626 124.0 284.165375 168.0 285.169769 164.0 286.200165 184.0 287.143707 148.0 287.200043 116.0 288.198761 168.0 289.163757 132.0 289.188782 232.0 290.199738 272.0 291.174377 680.0 292.180756 268.0 293.187805 240.0 293.229431 112.0 294.162201 144.0 294.19812 172.0 295.106049 336.0 295.164032 288.0 295.199219 156.0 296.110352 304.0 296.176483 120.0 297.182678 264.0 298.193695 120.0 299.193024 144.0 302.164459 248.0 302.223297 172.0 303.208862 988.0 304.211487 316.0 305.155304 148.0 305.183228 428.0 306.203857 264.0 307.167053 280.0 307.206757 408.0 308.179901 128.0 308.221191 168.0 308.780609 148.0 309.18338 652.0 310.190338 296.0 311.17392 192.0 311.205505 152.0 312.162933 148.0 313.193756 252.0 313.226257 184.0 321.222076 2364.0 322.077454 184.0 322.220215 900.0 323.230865 236.0 324.195648 264.0 324.244415 136.0 325.219238 344.0 327.2034 184.0 331.207672 864.0 332.209045 340.0 335.221527 140.0 335.64801 156.0 337.22464 132.0 338.223602 152.0 339.232605 5904.0 339.297241 180.0 339.777344 140.0 340.235657 1920.0 341.242889 276.0 343.238617 120.0 343.902405 172.0 349.159729 196.0 349.216888 3892.0 350.218842 1932.0 351.228912 184.0 352.244965 120.0 352.552216 172.0 357.2453 208.0 363.245239 160.0 365.996765 144.0 366.833282 168.0 367.008392 168.0 367.226898 10644.0 367.387878 176.0 368.230408 2616.0 368.334564 144.0 368.501343 128.0 369.233643 508.0 369.477539 156.0 384.216644 296.0 384.536621 168.0 384.610779 176.0 384.648895 156.0 384.837189 156.0 385.098816 196.0 385.136353 184.0 385.237488 12208.0 385.666443 124.0 386.241974 2548.0 387.244263 400.0 387.559448 156.0 388.238281 176.0 388.64624 112.0 388.708313 156.0 388.737427 124.0 390.657043 188.0 398.663605 140.0 401.213318 128.0 402.194672 168.0 402.251038 132.0 403.245422 456.0 404.197327 128.0 404.254456 316.0 404.353973 128.0 405.92337 116.0 406.153503 152.0 666.121521 160.0 1379.217651 140.0 1431.01416 168.0 1568.577881 156.0 1788.466919 148.0 1860.778198 140.0 1998.847168 160.0 END IONS BEGIN IONS PEPMASS=345.242 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)CC[C@@H]2[C@@]4(C)CCC(=O)C=C14 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079042 SCANS=1807 48.016376 168.0 50.700874 188.0 51.722092 196.0 52.028866 156.0 52.44603 236.0 52.601814 176.0 53.156132 216.0 54.955963 204.0 55.099178 172.0 59.063892 196.0 61.913467 148.0 67.321556 156.0 74.185188 172.0 76.815491 172.0 77.428986 232.0 79.116043 192.0 79.747345 180.0 81.096687 200.0 87.26606 196.0 90.047005 164.0 90.396744 164.0 91.24649 180.0 92.000916 184.0 93.073074 140.0 94.157242 172.0 94.203598 192.0 95.084427 136.0 95.593758 200.0 97.06498 1384.0 98.068367 352.0 98.163887 152.0 98.793945 176.0 99.077034 184.0 103.056595 320.0 105.046173 172.0 105.067802 252.0 105.327866 228.0 106.073807 180.0 107.048233 180.0 107.08567 156.0 108.053802 160.0 109.066216 212.0 109.101646 180.0 109.817421 160.0 111.080818 180.0 111.362061 160.0 112.146858 196.0 119.086266 268.0 121.065506 368.0 121.100418 420.0 123.081078 9948.0 123.205193 108.0 123.824341 184.0 124.084381 1336.0 124.185143 140.0 124.77137 232.0 125.092247 184.0 125.593071 192.0 129.071808 352.0 131.084396 196.0 132.712769 140.0 133.099121 616.0 133.979126 156.0 135.082397 260.0 135.11496 328.0 136.113922 228.0 137.097122 984.0 137.123611 152.0 138.097 140.0 139.184509 164.0 143.086853 428.0 144.10025 156.0 145.102036 316.0 146.098846 140.0 147.079605 144.0 147.118652 540.0 147.253448 152.0 149.097488 132.0 149.165176 140.0 151.115662 156.0 152.67131 152.0 152.747559 204.0 153.092117 164.0 154.046875 204.0 154.264084 176.0 154.659866 188.0 155.084702 132.0 155.86264 156.0 156.1008 104.0 156.250504 152.0 156.297791 168.0 157.102402 668.0 158.105286 144.0 159.114441 548.0 159.951721 196.0 160.125107 288.0 161.099014 164.0 161.133774 544.0 161.297546 104.0 161.589523 164.0 162.095917 256.0 162.13623 176.0 163.109528 132.0 163.14978 220.0 164.146881 180.0 165.125366 176.0 166.809952 204.0 167.082535 180.0 168.580597 156.0 168.921875 196.0 171.115585 1168.0 172.11467 160.0 173.13266 576.0 173.945984 148.0 174.138657 188.0 175.111801 308.0 175.149689 664.0 176.155289 236.0 177.099594 148.0 177.126801 288.0 181.109238 192.0 182.111252 184.0 183.112885 452.0 185.134613 408.0 187.110397 160.0 187.147369 740.0 187.43277 148.0 189.126877 132.0 189.164795 236.0 190.131821 156.0 191.104568 168.0 191.14505 656.0 191.944656 168.0 192.148941 180.0 193.094315 156.0 193.599899 168.0 195.113754 184.0 197.09375 140.0 197.133469 500.0 198.138 268.0 199.144791 228.0 200.111725 140.0 200.154251 160.0 200.613205 140.0 201.165298 372.0 202.121368 172.0 203.141998 1152.0 203.183853 152.0 204.841187 168.0 205.156921 328.0 206.162811 148.0 210.140533 132.0 210.705002 148.0 210.73967 140.0 211.147141 500.0 213.127426 208.0 213.162857 304.0 214.087067 156.0 214.13118 136.0 215.104614 172.0 215.141388 532.0 215.176422 260.0 216.149109 248.0 217.157394 480.0 218.01004 140.0 221.151352 156.0 222.624435 176.0 223.028488 168.0 223.140121 164.0 225.162842 488.0 226.171387 220.0 227.138809 308.0 227.17865 428.0 228.104034 196.0 228.15213 144.0 228.18219 160.0 229.161194 344.0 231.068436 144.0 231.171478 304.0 232.174042 140.0 233.152008 112.0 235.154205 180.0 235.177338 144.0 237.162872 120.0 239.144623 208.0 239.183044 272.0 239.306183 172.0 240.150528 188.0 240.236908 196.0 241.16568 168.0 242.196686 164.0 242.788651 260.0 243.169449 140.0 245.191757 280.0 246.188232 128.0 246.777527 192.0 251.182022 240.0 252.176651 156.0 252.84552 208.0 253.159805 400.0 253.184265 164.0 255.176575 160.0 255.759125 164.0 257.152618 528.0 257.813049 168.0 258.200653 196.0 258.56781 180.0 259.1716 144.0 259.203857 240.0 265.156647 132.0 266.206696 284.0 267.173645 172.0 267.210327 788.0 267.241974 148.0 268.214386 220.0 269.190735 508.0 270.18808 160.0 273.183228 168.0 275.167358 796.0 275.205994 224.0 276.173126 436.0 279.213043 156.0 281.820129 172.0 283.207306 400.0 284.208801 288.0 284.235321 180.0 285.110382 160.0 285.143982 148.0 285.221008 728.0 286.223541 488.0 287.218018 164.0 288.200409 172.0 291.213348 324.0 298.429352 172.0 299.238159 152.0 301.209747 132.0 303.231628 248.0 304.247437 160.0 307.201965 144.0 307.553802 220.0 309.221161 1292.0 309.386078 168.0 309.45343 112.0 310.229858 292.0 315.390747 188.0 317.263336 148.0 326.842438 164.0 327.231171 2600.0 327.627319 148.0 328.23587 688.0 329.234009 168.0 329.244354 224.0 330.168365 236.0 331.203491 176.0 334.62796 176.0 335.578888 232.0 336.250061 196.0 339.234741 180.0 339.905914 140.0 340.651184 156.0 343.091034 160.0 343.441345 140.0 343.917297 152.0 344.079987 120.0 344.399445 120.0 344.655884 204.0 344.808746 144.0 345.014526 104.0 345.143799 176.0 345.183685 136.0 345.244263 78740.0 345.368744 148.0 345.381439 108.0 345.692871 120.0 345.735199 280.0 345.767303 268.0 345.845154 356.0 345.91806 172.0 345.94873 192.0 346.155151 152.0 346.185577 212.0 346.246277 13736.0 346.838104 140.0 346.877899 100.0 347.000732 152.0 347.0896 112.0 347.190704 240.0 347.248901 1972.0 347.303894 140.0 347.927338 136.0 348.076141 104.0 348.205322 100.0 348.253265 616.0 348.333099 124.0 349.461182 204.0 349.569092 236.0 363.245392 184.0 364.627472 160.0 366.233032 180.0 367.615479 108.0 386.267975 152.0 1439.067017 188.0 1471.188965 152.0 1614.918579 160.0 1648.89563 148.0 1871.044189 188.0 1973.435669 156.0 2000.34314 152.0 END IONS BEGIN IONS PEPMASS=366.218 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Nafadotride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCN1CCCC1CNC(=O)c2cc(C#N)c3ccccc3c2OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079043 SCANS=1169 45.61972 180.0 45.925388 208.0 46.287663 132.0 46.621288 140.0 47.602142 156.0 49.082806 208.0 49.227928 144.0 49.453014 192.0 49.767033 160.0 49.83445 160.0 49.927227 152.0 49.970833 148.0 51.111267 148.0 51.541893 164.0 52.208469 156.0 52.309185 192.0 52.67112 180.0 52.799759 208.0 52.820007 140.0 52.895252 172.0 53.029957 160.0 54.305744 140.0 55.849781 184.0 55.931103 164.0 56.362103 172.0 57.217022 160.0 57.730038 148.0 58.27269 200.0 58.496246 204.0 58.659237 168.0 59.417 148.0 59.577419 212.0 59.640423 200.0 60.031475 184.0 60.445465 196.0 60.842247 200.0 62.311886 180.0 62.598152 152.0 63.09359 140.0 63.370552 176.0 63.716423 180.0 64.162033 216.0 64.423759 164.0 65.03064 148.0 65.792023 168.0 66.645554 224.0 66.874847 216.0 67.548737 156.0 67.882851 160.0 68.576622 204.0 68.720093 204.0 68.872604 228.0 68.911613 168.0 69.050468 208.0 69.310371 392.0 69.81002 148.0 71.245796 144.0 71.56366 144.0 72.39444 176.0 72.50116 176.0 73.015564 148.0 73.190842 172.0 73.337349 168.0 74.164612 152.0 74.306946 156.0 74.33783 172.0 74.475174 160.0 76.95842 208.0 77.245201 152.0 77.860413 168.0 78.305367 152.0 78.580353 148.0 78.851974 156.0 79.521774 168.0 79.886032 184.0 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192.0 1859.662964 212.0 1859.748779 180.0 1865.727417 180.0 1868.728882 148.0 1874.980469 152.0 1885.258667 184.0 1901.054199 172.0 1913.805908 196.0 1919.801025 184.0 1933.4729 168.0 1942.830811 172.0 1947.030396 184.0 1947.641235 164.0 1947.852051 216.0 1948.12439 188.0 1948.55481 148.0 1948.677856 144.0 1955.774536 144.0 1966.103882 160.0 1967.657471 164.0 1970.368774 140.0 1977.017944 228.0 1991.442383 140.0 1994.294434 156.0 END IONS BEGIN IONS PEPMASS=402.185 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(NS(=O)(=O)C)cc3)n1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079044 SCANS=993 47.889534 164.0 49.134369 188.0 50.349976 180.0 51.035835 140.0 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204.0 159.891159 180.0 160.0672 228.0 160.914566 244.0 162.339127 176.0 162.877167 148.0 163.507721 172.0 163.76741 148.0 165.826721 188.0 167.648834 236.0 168.138824 196.0 169.07695 160.0 169.729752 188.0 170.500732 204.0 170.778915 152.0 171.039108 208.0 172.076248 2804.0 172.729965 144.0 173.012589 168.0 173.081985 1368.0 173.867081 144.0 174.088287 284.0 174.155869 208.0 174.242569 184.0 174.523788 156.0 174.715775 152.0 175.086914 212.0 175.179092 160.0 177.425369 228.0 177.900223 196.0 178.022354 144.0 181.432312 160.0 181.472519 156.0 181.579788 180.0 182.54657 168.0 183.56076 184.0 184.042969 1880.0 184.177078 232.0 184.858368 148.0 185.010864 140.0 185.044846 444.0 185.738876 180.0 186.034409 136.0 186.093338 788.0 186.273621 144.0 186.888031 144.0 187.100037 196.0 187.909744 176.0 188.100464 140.0 193.330322 172.0 193.976532 188.0 194.214996 188.0 194.942383 164.0 195.598419 176.0 196.050308 180.0 197.110336 144.0 197.264038 160.0 197.622009 184.0 198.02298 324.0 198.246445 232.0 198.947632 144.0 199.027969 124.0 199.125366 216.0 200.066498 148.0 200.111542 196.0 201.600876 176.0 202.435379 176.0 204.587555 176.0 204.630264 236.0 205.011948 196.0 205.696457 172.0 205.95343 180.0 206.67099 140.0 211.100784 152.0 211.806961 196.0 212.8452 196.0 213.522293 168.0 215.060623 164.0 215.520294 100.0 215.735382 144.0 215.86821 116.0 215.896194 168.0 216.023911 132.0 216.09343 140.0 216.126175 43312.0 216.202927 108.0 216.29953 104.0 216.477768 180.0 216.533401 120.0 216.612488 120.0 216.918015 164.0 217.129456 5776.0 217.951065 176.0 218.036285 180.0 218.129852 588.0 218.739243 208.0 219.036636 176.0 219.275299 168.0 219.531784 148.0 220.290314 140.0 221.68364 172.0 223.129349 212.0 224.633224 144.0 225.436371 140.0 228.494751 160.0 229.763092 156.0 230.835327 156.0 231.478943 132.0 232.173813 140.0 233.619598 144.0 233.689575 208.0 234.493484 140.0 236.255341 180.0 236.438934 140.0 236.570541 148.0 237.410065 216.0 238.309433 152.0 238.632156 176.0 239.06279 184.0 242.515594 188.0 243.499115 156.0 244.690063 160.0 244.772202 136.0 245.250778 148.0 245.391052 192.0 246.505356 164.0 246.595993 172.0 247.957413 160.0 249.228317 188.0 249.467178 204.0 249.942078 172.0 252.069046 12148.0 253.071396 1404.0 253.243103 172.0 253.506622 120.0 254.062546 880.0 255.065475 168.0 255.164017 176.0 255.850037 176.0 256.156921 164.0 258.522736 140.0 262.2901 144.0 262.402924 176.0 262.93515 152.0 263.648865 160.0 263.771698 152.0 264.389435 160.0 265.834778 316.0 265.935364 168.0 266.085114 1696.0 267.084961 288.0 267.407684 148.0 268.079987 460.0 268.358887 148.0 268.50235 176.0 270.970276 172.0 277.452942 272.0 277.492737 156.0 278.657654 140.0 278.823822 152.0 279.136292 164.0 279.46225 184.0 280.828064 168.0 281.665863 172.0 283.33847 156.0 283.636719 164.0 285.083221 168.0 286.860321 168.0 288.06839 160.0 288.217041 164.0 288.974396 152.0 289.824249 140.0 290.841614 144.0 291.802979 144.0 291.843781 164.0 293.109344 156.0 293.781647 148.0 294.055328 176.0 294.093994 152.0 294.416504 200.0 294.559937 140.0 294.615601 136.0 294.670715 108.0 294.869568 232.0 294.957703 280.0 294.997711 296.0 295.111969 159052.0 295.221313 300.0 295.389771 152.0 295.472382 132.0 295.589905 144.0 295.629028 132.0 295.669861 152.0 295.749878 160.0 295.901428 160.0 295.964386 104.0 296.114471 19628.0 296.25827 148.0 296.413177 152.0 296.474121 144.0 296.649902 216.0 296.72876 124.0 297.110809 6808.0 297.200378 152.0 297.232941 116.0 297.398499 244.0 297.43808 144.0 297.634308 108.0 297.733093 104.0 297.819275 184.0 298.000336 96.0 298.110352 1180.0 298.176788 128.0 298.229462 240.0 298.318542 116.0 298.516388 144.0 299.106995 152.0 300.195496 196.0 301.040955 216.0 301.906799 116.0 305.063507 152.0 307.466827 160.0 307.526154 148.0 309.86908 176.0 310.321198 176.0 312.094269 172.0 313.396576 196.0 314.394501 208.0 315.998718 148.0 318.524811 104.0 320.86792 168.0 323.157227 140.0 323.443512 220.0 323.769348 216.0 325.375702 196.0 326.680237 148.0 327.11438 116.0 328.448883 144.0 337.334564 156.0 338.508972 152.0 341.514679 160.0 342.552673 164.0 344.086792 168.0 345.92041 160.0 347.157867 216.0 348.334412 152.0 348.943878 168.0 350.991699 140.0 351.8573 180.0 353.79007 232.0 353.909882 144.0 356.55072 176.0 357.122192 212.0 358.549072 160.0 363.047821 208.0 364.190186 192.0 364.695526 144.0 364.99585 152.0 366.667023 168.0 373.832245 156.0 375.670074 172.0 376.380219 156.0 376.414948 144.0 376.716217 156.0 376.897797 220.0 381.078461 152.0 382.548523 172.0 384.16571 212.0 385.598724 172.0 389.045654 168.0 390.027679 196.0 390.538818 140.0 391.908783 156.0 395.60144 176.0 396.774048 140.0 397.118134 124.0 398.060638 104.0 398.908051 172.0 399.775757 116.0 399.86441 180.0 400.019623 192.0 400.179565 116.0 400.225037 188.0 400.400604 152.0 400.475433 120.0 400.562805 108.0 400.674866 208.0 400.779816 128.0 400.846008 228.0 400.963623 140.0 401.01474 112.0 401.067535 104.0 401.133514 172.0 401.218719 140.0 401.531403 140.0 401.612335 420.0 401.650879 192.0 401.731934 340.0 401.824493 112.0 401.870911 188.0 401.922485 236.0 401.950836 252.0 402.057983 184.0 402.096649 416.0 402.186615 172664.0 402.293091 176.0 402.334625 156.0 402.433289 176.0 402.465454 220.0 402.507996 132.0 402.55481 236.0 402.624054 192.0 402.657135 212.0 402.690521 152.0 402.740295 220.0 402.780914 224.0 402.842743 2028.0 402.881073 144.0 402.936249 128.0 402.977753 208.0 403.025665 284.0 403.060303 176.0 403.131866 424.0 403.188873 58576.0 403.308105 152.0 403.414948 132.0 403.533997 172.0 403.594269 140.0 403.672302 100.0 403.771698 144.0 403.84021 140.0 403.86557 172.0 403.99588 124.0 404.027802 188.0 404.102539 152.0 404.185333 13460.0 404.339539 248.0 404.446472 244.0 404.763763 128.0 404.880707 124.0 404.922974 112.0 405.020935 172.0 405.116119 140.0 405.189728 2608.0 405.25119 140.0 405.313385 168.0 405.360352 112.0 405.387726 128.0 405.474823 184.0 405.561401 104.0 405.711731 240.0 405.754517 260.0 405.791962 332.0 405.824524 156.0 405.928101 188.0 406.002106 168.0 406.031738 100.0 406.119965 236.0 406.193237 192.0 406.256989 120.0 406.309021 184.0 406.373932 156.0 406.414886 116.0 406.747131 156.0 406.788605 156.0 407.112488 216.0 407.282776 96.0 407.573059 104.0 407.624207 120.0 407.676056 96.0 408.57959 152.0 408.904236 96.0 409.796112 96.0 607.67572 152.0 655.336853 140.0 946.578552 144.0 1089.007324 144.0 1275.61499 232.0 1346.820435 172.0 1579.070435 168.0 1946.805176 184.0 1991.422852 160.0 END IONS BEGIN IONS PEPMASS=201.596 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(NS(=O)(=O)C)cc3)n1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079045 SCANS=998 45.693649 140.0 49.454372 164.0 50.28503 144.0 50.831295 188.0 56.447254 180.0 58.148121 140.0 58.958344 176.0 60.999092 180.0 66.133041 224.0 70.379845 196.0 74.361794 184.0 79.448952 144.0 81.380051 144.0 84.435349 180.0 86.473877 144.0 87.798531 152.0 88.065414 200.0 88.570435 236.0 91.06588 148.0 91.899673 176.0 92.050468 176.0 94.066971 192.0 94.975853 144.0 96.758926 164.0 97.088112 248.0 99.088829 168.0 100.063431 200.0 100.56633 208.0 101.005913 140.0 101.074501 212.0 101.699196 232.0 101.765442 164.0 102.081017 1672.0 102.582092 396.0 103.584518 164.0 103.985985 180.0 105.033836 156.0 105.074638 168.0 106.062958 232.0 107.034088 144.0 107.07283 2168.0 107.572182 340.0 108.04335 408.0 108.079109 1188.0 109.072304 456.0 111.063911 164.0 112.081306 148.0 113.826515 160.0 114.377144 196.0 115.053802 320.0 115.217331 168.0 116.077469 712.0 116.580063 328.0 117.441231 192.0 118.069725 204.0 118.212502 172.0 120.043861 504.0 120.081207 2144.0 121.084572 340.0 121.959404 140.0 122.058083 568.0 122.091316 156.0 122.388382 156.0 123.007881 172.0 123.063072 256.0 124.065285 216.0 127.05368 188.0 127.918861 176.0 128.070145 192.0 128.624405 172.0 128.716965 148.0 129.073486 320.0 130.067444 324.0 131.068436 244.0 132.063461 168.0 133.075958 312.0 134.096512 168.0 135.036194 164.0 137.079132 176.0 137.110046 380.0 138.089981 252.0 139.062302 180.0 139.0914 304.0 139.61676 156.0 140.063934 156.0 141.062073 148.0 141.32222 148.0 142.06546 136.0 143.072845 440.0 144.08017 468.0 144.357407 192.0 144.903137 144.0 145.082382 200.0 145.584351 208.0 146.054886 148.0 146.09816 312.0 146.595764 416.0 147.078705 180.0 147.103806 168.0 147.599625 296.0 148.073837 616.0 148.098145 304.0 148.194305 160.0 149.077545 148.0 149.108047 2492.0 150.110474 164.0 151.583679 144.0 152.593582 4024.0 152.772003 160.0 153.00087 172.0 153.097107 1376.0 153.210663 212.0 153.600159 428.0 154.071503 192.0 154.092697 288.0 154.95192 160.0 155.544617 172.0 156.081009 1444.0 156.235443 216.0 157.085861 444.0 158.057892 320.0 158.095718 456.0 159.065201 116.0 159.091934 168.0 160.073196 428.0 160.105865 192.0 160.927185 200.0 160.980209 144.0 161.084625 320.0 161.11116 132.0 161.59996 192.0 162.105347 220.0 162.606705 320.0 162.970398 184.0 163.122955 1160.0 165.061279 168.0 165.086853 144.0 167.078339 148.0 169.085739 172.0 169.59642 148.0 170.082001 236.0 171.104767 144.0 172.045319 316.0 172.580902 180.0 173.088516 220.0 173.109467 188.0 174.089325 292.0 175.097443 140.0 175.121155 532.0 176.977615 148.0 178.958328 288.0 178.97963 168.0 179.086151 156.0 179.579239 168.0 180.081009 400.0 182.091705 216.0 182.958221 144.0 183.091095 156.0 183.11171 164.0 184.046051 480.0 184.098755 392.0 185.106857 448.0 186.041504 140.0 186.078094 216.0 186.112213 328.0 187.098907 188.0 188.109711 484.0 188.980759 140.0 189.135422 192.0 190.983337 172.0 191.586182 236.0 192.082367 156.0 192.59166 3880.0 193.090897 564.0 193.591568 500.0 194.889587 156.0 197.103104 404.0 198.025528 312.0 198.117264 512.0 199.119827 528.0 200.042664 152.0 200.108734 160.0 200.131256 256.0 200.58844 524.0 200.973999 144.0 201.06662 132.0 201.086014 352.0 201.111588 180.0 201.139832 264.0 201.180023 152.0 201.553314 236.0 201.596375 15020.0 201.877548 372.0 202.09845 2468.0 202.146744 272.0 202.595535 1236.0 203.095123 280.0 203.592468 168.0 203.872543 104.0 204.128235 512.0 204.162384 148.0 213.138962 176.0 216.124817 264.0 217.135513 928.0 218.13739 152.0 222.048004 124.0 223.617172 156.0 231.150299 384.0 232.154221 148.0 238.085968 296.0 240.065643 164.0 248.073776 264.0 249.084015 188.0 252.065506 212.0 265.09967 248.0 266.080627 416.0 267.091278 128.0 271.12265 104.0 272.115387 160.0 283.109833 1336.0 283.148865 100.0 284.089417 180.0 284.119446 368.0 285.136993 188.0 295.112396 604.0 296.121979 240.0 299.114197 132.0 300.118073 400.0 315.143097 168.0 324.20932 128.0 343.127563 176.0 1251.349487 164.0 1485.41333 152.0 1619.182861 156.0 1639.298828 200.0 1647.859741 176.0 1719.997192 148.0 1765.118286 164.0 1800.429565 212.0 1838.718384 160.0 1858.271118 216.0 1863.139038 176.0 1894.870239 148.0 END IONS BEGIN IONS PEPMASS=264.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Tramadol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cccc(c1)[C@@]2(O)CCCC[C@@H]2CN(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079046 SCANS=1050 56.775269 168.0 58.082935 264.0 60.317108 148.0 63.337296 144.0 63.71484 148.0 66.00692 156.0 71.082939 156.0 75.694489 160.0 80.794075 204.0 87.18541 188.0 88.673576 156.0 93.076927 172.0 94.97789 156.0 97.655792 208.0 98.444107 204.0 99.737846 188.0 104.57753 168.0 106.158813 192.0 106.222397 144.0 108.105537 200.0 108.820648 144.0 116.466316 220.0 117.834236 144.0 117.91851 168.0 121.06369 292.0 122.025475 200.0 122.875603 144.0 123.016838 220.0 125.381271 224.0 127.127853 192.0 127.718727 208.0 129.807785 180.0 133.070694 180.0 133.102844 184.0 133.339462 196.0 133.781082 184.0 134.447205 192.0 135.080276 152.0 135.779755 204.0 136.962784 148.0 142.087631 152.0 143.245346 160.0 144.05545 272.0 144.25235 220.0 146.409348 140.0 147.081085 280.0 148.968353 184.0 150.019623 140.0 150.053757 140.0 153.126297 140.0 156.141068 148.0 156.424713 192.0 158.137009 216.0 158.537704 144.0 159.082748 260.0 161.086349 196.0 161.857834 144.0 167.460938 172.0 167.690247 156.0 172.074203 192.0 172.094101 200.0 173.094086 152.0 178.405136 216.0 183.637451 152.0 185.497726 172.0 189.117767 148.0 192.270187 192.0 194.134766 224.0 200.11174 160.0 201.12439 152.0 207.791458 152.0 214.792404 160.0 218.159958 148.0 221.479645 156.0 241.283829 216.0 243.514893 176.0 243.682632 144.0 244.158218 168.0 245.553818 152.0 246.185745 4452.0 247.189224 684.0 251.114212 156.0 251.142609 160.0 253.998825 140.0 254.608215 180.0 255.4823 168.0 261.18808 148.0 262.174835 184.0 262.87735 164.0 263.137421 132.0 263.165833 336.0 263.39621 180.0 263.519897 152.0 263.560364 136.0 263.724243 136.0 263.877228 200.0 264.13504 152.0 264.158905 152.0 264.19693 83600.0 264.279541 108.0 264.382874 152.0 264.444366 268.0 264.484741 200.0 264.559204 304.0 264.627472 268.0 264.726746 188.0 264.964294 132.0 265.017273 108.0 265.157257 188.0 265.199585 10556.0 265.522644 148.0 265.688171 112.0 265.731201 156.0 266.202759 1184.0 266.580872 160.0 266.806183 160.0 266.857849 252.0 267.045044 144.0 267.205383 420.0 267.270294 144.0 268.147705 132.0 328.157593 148.0 355.146912 152.0 1816.903076 140.0 1837.389038 172.0 END IONS BEGIN IONS PEPMASS=361.201 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079047 SCANS=1158 47.438839 144.0 48.815414 180.0 49.067436 164.0 50.964779 164.0 55.102089 192.0 55.506165 160.0 61.83514 140.0 65.016151 156.0 67.031143 144.0 67.509438 148.0 68.079727 140.0 69.964706 192.0 71.398705 164.0 74.082314 196.0 77.735718 156.0 78.769196 164.0 79.62114 196.0 82.839073 144.0 85.260353 164.0 88.170059 176.0 88.585434 180.0 91.053078 268.0 91.330093 168.0 91.81385 152.0 92.057869 148.0 92.090591 228.0 92.318016 156.0 93.07383 420.0 93.794441 228.0 94.145584 224.0 95.051537 168.0 95.088409 192.0 95.68322 212.0 97.066605 172.0 97.362877 176.0 98.193398 152.0 99.033386 216.0 102.240143 188.0 104.278465 140.0 105.06855 360.0 105.088936 188.0 106.072617 144.0 107.048515 156.0 107.083366 280.0 108.051651 152.0 109.062904 188.0 111.049553 192.0 112.363968 144.0 115.053802 220.0 115.767052 204.0 116.309479 188.0 117.068344 240.0 119.086052 736.0 120.371094 164.0 120.814774 164.0 121.003517 200.0 121.066254 2040.0 121.101082 312.0 121.377655 144.0 122.068748 176.0 122.100136 168.0 122.842407 148.0 123.036606 156.0 123.078621 168.0 123.443146 160.0 125.056007 188.0 126.464371 216.0 128.066757 408.0 129.06781 188.0 130.080597 380.0 131.085556 552.0 132.007416 148.0 132.845688 200.0 133.0672 488.0 133.101242 624.0 133.520966 172.0 134.105164 124.0 134.865128 144.0 135.080765 716.0 135.116959 704.0 135.177338 140.0 135.44281 108.0 136.088272 148.0 136.118454 208.0 136.264786 172.0 137.061722 132.0 137.09433 360.0 137.163055 156.0 139.072983 464.0 139.238403 144.0 139.720276 148.0 139.795563 240.0 140.082199 148.0 140.257172 140.0 141.066833 212.0 141.085739 212.0 142.087509 180.0 143.085876 760.0 143.119003 144.0 143.165146 128.0 143.481155 176.0 144.088547 488.0 144.984634 148.0 145.063721 392.0 145.10144 1140.0 145.567566 140.0 146.06987 148.0 146.105957 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164.0 173.097702 576.0 173.136917 204.0 174.100876 176.0 174.131409 160.0 174.205811 156.0 174.661987 180.0 175.079132 176.0 175.112274 604.0 176.123398 164.0 176.374481 156.0 177.091507 312.0 177.115356 156.0 178.990311 148.0 179.075638 180.0 179.106064 172.0 179.147446 208.0 179.296661 148.0 179.317978 164.0 180.083176 160.0 180.620956 168.0 181.058701 172.0 181.10054 584.0 182.109665 288.0 183.083633 200.0 183.11853 408.0 184.085281 152.0 184.118866 136.0 184.693375 140.0 185.096527 260.0 185.133316 264.0 186.098633 268.0 186.135895 172.0 186.624237 144.0 187.075043 320.0 187.109619 428.0 187.142838 160.0 187.563446 180.0 188.119644 168.0 188.283737 184.0 189.08876 548.0 189.124954 488.0 190.098312 180.0 190.128922 308.0 191.110229 364.0 192.089523 124.0 193.369553 132.0 193.651184 148.0 194.103943 200.0 195.097992 156.0 195.116562 272.0 195.398407 228.0 196.114471 164.0 197.096466 284.0 197.130569 928.0 198.136292 288.0 198.594559 124.0 199.113983 532.0 199.145203 284.0 199.262207 200.0 200.118866 160.0 200.145203 132.0 201.12912 368.0 201.168777 156.0 202.163666 168.0 203.138809 140.0 205.102829 164.0 206.1306 152.0 206.550873 140.0 207.110794 128.0 208.127335 160.0 209.091736 160.0 209.131439 592.0 209.588257 164.0 210.056366 284.0 210.103088 256.0 210.710617 156.0 211.080582 152.0 211.114975 556.0 213.129868 400.0 213.830719 196.0 214.129272 264.0 215.111496 168.0 215.141861 276.0 216.109772 184.0 216.143311 120.0 217.113571 176.0 217.124756 120.0 217.607468 164.0 217.930542 156.0 218.103928 176.0 218.212692 164.0 219.103134 328.0 219.115906 184.0 219.123413 308.0 219.322495 148.0 220.124329 164.0 221.10878 120.0 221.134048 748.0 222.092484 180.0 222.141342 356.0 222.238373 140.0 223.111877 332.0 223.146042 332.0 224.117233 448.0 224.158508 124.0 224.223312 172.0 225.127869 620.0 225.154602 144.0 226.131195 176.0 226.159637 160.0 226.618332 172.0 227.100479 120.0 227.142227 300.0 227.181961 200.0 227.322983 188.0 228.145782 160.0 229.125931 280.0 229.371109 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152.0 263.127594 220.0 264.142181 156.0 264.172699 180.0 265.066284 144.0 265.159851 660.0 266.163483 348.0 266.542694 260.0 267.141632 408.0 267.175659 812.0 268.179138 132.0 269.152222 688.0 269.187714 332.0 270.156708 176.0 270.243469 168.0 270.90152 196.0 271.137177 152.0 272.151062 172.0 272.177399 160.0 277.118256 208.0 277.147888 160.0 277.581512 216.0 278.173737 168.0 279.177521 408.0 280.179199 380.0 281.146667 276.0 281.196075 128.0 282.153809 144.0 283.171387 1356.0 284.17395 780.0 284.660034 156.0 285.147736 320.0 285.181763 640.0 285.564026 192.0 286.187347 176.0 287.167206 212.0 289.157684 220.0 291.164215 164.0 292.128845 200.0 293.774872 200.0 294.636414 152.0 295.166107 448.0 296.175903 160.0 297.184753 404.0 299.165161 540.0 300.175354 564.0 300.785522 144.0 301.17984 1220.0 302.192108 308.0 303.054138 184.0 303.155945 156.0 307.169098 180.0 308.176849 256.0 309.165314 172.0 309.914673 196.0 311.851776 200.0 313.182281 1228.0 314.182465 456.0 315.194702 328.0 316.196198 132.0 317.036255 272.0 317.180023 432.0 317.951202 152.0 319.123413 140.0 319.973724 176.0 320.925018 140.0 320.992767 184.0 322.267029 140.0 323.160309 180.0 324.237793 188.0 325.179779 1596.0 325.433228 164.0 326.184204 464.0 327.151703 140.0 327.191803 140.0 327.821625 188.0 331.19165 376.0 335.553101 160.0 337.075134 156.0 338.98526 184.0 339.916656 168.0 340.111145 148.0 340.988983 200.0 343.190765 2520.0 343.260193 192.0 343.311981 216.0 344.145905 196.0 344.190491 560.0 344.323181 196.0 345.205109 172.0 345.901947 156.0 350.425201 204.0 351.122253 164.0 351.204315 164.0 357.110962 152.0 358.142242 160.0 358.307983 140.0 358.781311 112.0 358.965942 120.0 359.178253 140.0 359.239136 128.0 359.277985 160.0 359.646362 96.0 359.993988 188.0 360.087158 120.0 360.167725 176.0 360.328217 124.0 360.462402 156.0 360.632477 144.0 360.661713 148.0 360.711853 168.0 360.797699 164.0 360.86673 280.0 360.927155 172.0 361.009583 112.0 361.078491 236.0 361.123047 144.0 361.2034 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1823.456787 164.0 1873.436768 172.0 1883.909546 176.0 1931.520386 208.0 1932.404053 148.0 1982.250122 164.0 1983.61499 172.0 END IONS BEGIN IONS PEPMASS=406.193 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TOREMIFENE CITRATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079048 SCANS=1719 45.583458 172.0 47.121395 140.0 51.107029 136.0 51.249413 140.0 52.247334 184.0 55.62344 244.0 64.139755 140.0 69.005859 164.0 70.552032 140.0 73.247078 164.0 73.839348 220.0 73.906067 140.0 73.941345 156.0 76.610054 152.0 76.719612 152.0 77.26799 176.0 77.744591 144.0 78.015076 176.0 78.525719 156.0 79.943008 156.0 81.563408 140.0 83.854897 192.0 89.355247 144.0 89.434288 192.0 91.055931 260.0 92.764236 140.0 92.915741 168.0 93.330597 160.0 94.710449 176.0 97.779785 188.0 97.85656 160.0 101.378456 156.0 101.785667 192.0 102.042847 140.0 103.050583 532.0 104.320999 116.0 104.974846 172.0 105.072052 164.0 107.047943 496.0 108.686066 148.0 110.013618 164.0 113.368477 224.0 114.558311 176.0 114.743202 140.0 115.050308 416.0 115.065865 232.0 116.022171 152.0 117.068787 300.0 117.62265 144.0 118.470322 156.0 119.321205 108.0 119.440643 188.0 120.035202 164.0 121.836525 164.0 122.269691 152.0 125.010811 132.0 126.641411 144.0 126.722054 180.0 126.921532 152.0 127.05687 152.0 127.145859 180.0 128.061691 392.0 129.022171 160.0 129.057907 164.0 131.048218 160.0 131.55748 180.0 133.066162 140.0 133.180984 152.0 133.396973 192.0 133.712097 168.0 137.028076 180.0 137.52243 168.0 137.732574 160.0 138.230545 180.0 139.029648 364.0 139.177536 204.0 139.621658 168.0 141.072403 184.0 142.11615 144.0 142.321564 104.0 145.06456 352.0 146.007523 160.0 146.212006 152.0 146.749176 176.0 148.240555 192.0 149.306274 144.0 149.871017 156.0 150.309921 160.0 151.427109 156.0 151.529999 152.0 151.836395 176.0 152.00322 180.0 152.661545 172.0 153.043579 180.0 153.772629 192.0 153.819519 164.0 154.031891 160.0 154.078827 168.0 154.595596 176.0 155.064117 128.0 155.085953 160.0 155.35376 176.0 156.858215 144.0 157.189926 140.0 158.319839 168.0 159.644852 148.0 160.123016 144.0 162.10614 172.0 163.031311 1884.0 163.599655 136.0 164.032089 188.0 164.071884 172.0 164.102707 140.0 164.542847 144.0 165.029739 108.0 165.07222 152.0 165.26358 152.0 166.078598 140.0 167.086197 616.0 167.177826 160.0 168.066818 176.0 168.089218 180.0 168.350769 148.0 169.061539 156.0 171.088821 212.0 173.175186 172.0 173.500107 168.0 175.000275 156.0 176.657639 212.0 176.877274 156.0 176.969925 164.0 177.269241 276.0 178.079498 620.0 178.375977 168.0 178.60997 152.0 179.088699 284.0 179.379517 196.0 180.875381 188.0 181.063736 204.0 181.106903 196.0 181.164581 144.0 181.861755 152.0 182.081909 172.0 183.684052 144.0 184.137222 136.0 185.584564 156.0 186.561935 168.0 186.744125 184.0 188.948196 148.0 188.997437 168.0 189.046692 160.0 189.638245 172.0 190.077286 740.0 190.143555 132.0 190.346039 148.0 190.763641 176.0 191.084702 1080.0 191.217484 168.0 192.089844 604.0 192.474548 144.0 192.586853 96.0 193.068665 212.0 193.10083 452.0 193.18483 212.0 193.218033 188.0 193.301041 152.0 193.414505 164.0 193.846542 144.0 194.073349 304.0 194.108276 204.0 194.759293 156.0 194.90097 196.0 195.085693 140.0 195.148346 152.0 195.899765 144.0 197.105026 176.0 198.002991 172.0 199.040573 148.0 200.623474 164.0 200.765549 164.0 202.079559 388.0 202.415848 224.0 202.588623 164.0 203.085449 1140.0 203.655167 184.0 203.888138 196.0 204.016525 164.0 204.09407 1852.0 204.741608 212.0 204.89827 148.0 205.047195 212.0 205.101349 4912.0 205.850922 144.0 206.036575 140.0 206.105026 1120.0 206.616318 152.0 206.752609 124.0 207.080933 1048.0 208.084946 320.0 208.141708 184.0 208.918564 112.0 209.09993 284.0 210.10173 148.0 212.279663 184.0 212.424683 140.0 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NAME=FLUPHENAZINE aka 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079049 SCANS=1224 45.197945 132.0 46.21582 212.0 46.623989 184.0 46.717808 144.0 46.808998 140.0 46.858032 200.0 47.020302 200.0 47.077641 188.0 47.488216 156.0 47.674931 160.0 48.013596 148.0 48.623714 168.0 48.787621 160.0 48.962944 224.0 49.560829 152.0 49.989105 140.0 50.379662 168.0 50.815712 140.0 51.243664 184.0 52.313484 160.0 52.382607 140.0 52.62056 156.0 52.927082 156.0 53.16917 160.0 53.343464 216.0 53.884132 172.0 54.917587 168.0 55.815037 164.0 56.540031 156.0 56.628365 172.0 57.084595 192.0 57.433998 148.0 57.928291 240.0 59.047043 144.0 59.643475 200.0 59.677296 256.0 59.845005 140.0 60.654522 160.0 61.058208 160.0 61.227844 200.0 61.318207 152.0 61.541279 236.0 61.736603 144.0 61.769447 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348.881622 136.0 348.977509 144.0 349.017578 124.0 349.128571 192.0 350.011871 232.0 350.037964 148.0 350.136108 124.0 351.110504 224.0 351.174591 224.0 351.262054 156.0 352.130035 164.0 353.143677 136.0 353.716492 136.0 353.816467 144.0 354.104767 148.0 356.222168 156.0 357.178772 140.0 358.067047 144.0 358.44751 148.0 358.575653 160.0 358.747589 156.0 358.908295 132.0 359.157562 168.0 360.185486 208.0 360.220734 152.0 360.45874 192.0 362.915283 204.0 363.268005 140.0 364.08783 156.0 365.12915 224.0 366.137665 140.0 366.216858 196.0 367.141541 168.0 367.55954 188.0 367.998474 148.0 368.078674 160.0 368.269623 184.0 369.278748 124.0 370.08606 144.0 370.125427 144.0 371.131866 140.0 372.509857 140.0 372.621246 176.0 373.097809 204.0 373.138702 772.0 373.20929 172.0 373.382355 140.0 373.774719 204.0 373.824738 176.0 374.144104 216.0 374.648682 140.0 375.512115 192.0 375.623962 256.0 375.878601 160.0 376.189819 120.0 376.717896 128.0 377.284485 168.0 378.161133 1028.0 379.164581 328.0 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435.292236 148.0 435.323914 100.0 435.398956 152.0 435.499817 192.0 435.574768 124.0 435.621796 128.0 435.715057 280.0 435.757202 108.0 435.792358 148.0 435.829742 144.0 435.887177 100.0 435.988892 124.0 436.026855 164.0 436.113312 152.0 436.169281 132.0 436.218048 180.0 436.296814 144.0 436.480438 144.0 436.504639 420.0 436.540802 348.0 436.570099 136.0 436.648254 104.0 436.69809 136.0 436.738922 132.0 436.78772 196.0 436.855164 292.0 436.934082 136.0 436.996887 288.0 437.073853 356.0 437.132996 176.0 437.220093 292.0 437.316345 132.0 437.343475 332.0 437.380859 232.0 437.443237 152.0 437.477173 512.0 437.547119 424.0 437.650696 140.0 437.715057 120.0 437.789734 288.0 437.842407 284.0 437.947357 708.0 438.008789 520.0 438.074615 328.0 438.122955 440.0 438.185272 229072.0 438.32309 244.0 438.468811 308.0 438.500397 336.0 438.570374 880.0 438.632812 500.0 438.693665 412.0 438.81665 784.0 438.873993 10148.0 438.939484 304.0 439.030518 384.0 439.088806 304.0 439.186768 142484.0 439.32431 140.0 439.448669 184.0 439.490509 132.0 439.568298 292.0 439.642059 160.0 439.760986 252.0 439.815094 208.0 439.876282 1504.0 439.989075 220.0 440.032806 308.0 440.183075 45512.0 440.332153 140.0 440.51709 228.0 440.598938 152.0 440.633026 300.0 440.789856 112.0 440.831665 212.0 440.867798 140.0 440.930511 220.0 441.009918 148.0 441.183838 6716.0 441.245392 332.0 441.301331 140.0 441.535095 208.0 441.553955 384.0 441.584656 324.0 441.618744 480.0 441.686829 268.0 441.749756 148.0 441.806213 220.0 441.83136 424.0 441.869019 208.0 441.915619 304.0 441.957153 356.0 442.019073 220.0 442.105011 232.0 442.186432 276.0 442.255554 152.0 442.337982 176.0 442.371429 156.0 442.52243 200.0 442.71814 116.0 442.804779 168.0 442.89978 180.0 442.940125 200.0 443.001495 220.0 443.086548 276.0 443.128082 208.0 443.214874 104.0 443.259094 144.0 443.340393 212.0 443.738007 112.0 443.806946 132.0 444.092926 96.0 444.203033 184.0 444.881195 104.0 445.053223 104.0 445.186401 144.0 445.973145 96.0 446.330475 96.0 448.078522 120.0 449.694397 104.0 452.010864 96.0 452.161072 104.0 453.018524 164.0 454.424957 124.0 454.946289 132.0 457.062469 116.0 457.212463 240.0 459.274048 104.0 462.91568 124.0 468.784576 140.0 490.668976 124.0 511.304474 160.0 515.783203 176.0 534.210632 168.0 566.593567 156.0 579.871887 104.0 583.675964 152.0 605.15686 204.0 646.005554 100.0 657.611511 152.0 666.26532 168.0 731.130432 156.0 786.21582 184.0 829.527527 144.0 848.061584 240.0 956.223328 144.0 1030.953979 160.0 1049.337646 140.0 1052.950195 140.0 1054.288452 144.0 1058.771729 192.0 1120.65564 140.0 1125.765137 160.0 1211.866577 144.0 1216.266968 112.0 1217.089355 224.0 1259.509277 160.0 1341.382324 172.0 1362.460571 156.0 1368.638672 256.0 1392.41333 216.0 1404.381104 156.0 1411.161743 140.0 1418.123535 176.0 1422.609009 200.0 1428.545654 228.0 1436.319458 156.0 1456.780273 192.0 1472.669678 188.0 1476.127441 152.0 1482.623169 188.0 1495.064209 180.0 1504.344116 220.0 1515.039062 140.0 1557.569458 268.0 1568.36499 172.0 1570.833008 152.0 1573.40564 176.0 1578.067017 172.0 1579.791016 172.0 1581.626831 144.0 1601.827515 212.0 1616.189819 192.0 1618.23877 192.0 1618.719238 160.0 1623.254639 152.0 1645.6073 156.0 1653.747681 196.0 1657.035278 184.0 1659.166748 164.0 1684.579224 180.0 1692.653809 184.0 1692.866699 160.0 1697.045654 168.0 1698.948364 184.0 1699.301147 164.0 1709.399414 168.0 1714.40625 168.0 1720.963989 184.0 1723.003906 212.0 1729.040039 228.0 1735.932495 148.0 1736.778442 156.0 1739.724243 160.0 1757.234375 144.0 1765.161011 172.0 1772.753418 260.0 1773.390381 216.0 1774.798706 204.0 1789.561279 144.0 1793.478516 208.0 1795.771851 176.0 1802.145264 172.0 1806.55835 200.0 1819.125488 140.0 1828.262451 152.0 1844.860596 140.0 1846.425293 148.0 1850.27063 176.0 1853.701904 224.0 1876.807251 144.0 1878.842651 192.0 1891.840088 152.0 1892.316284 196.0 1893.433228 144.0 1902.641846 192.0 1913.456909 144.0 1915.102783 144.0 1916.78418 172.0 1918.675415 140.0 1925.752319 196.0 1932.089722 148.0 1944.690308 156.0 1960.42395 168.0 1965.379639 160.0 1970.014648 152.0 1977.557129 152.0 1982.942017 176.0 1986.568604 148.0 1988.476318 188.0 1989.062012 180.0 1998.780396 140.0 2000.769531 160.0 2002.969116 152.0 END IONS BEGIN IONS PEPMASS=219.595 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079050 SCANS=1240 45.868732 160.0 60.374275 176.0 62.95293 168.0 63.894447 172.0 64.698792 196.0 68.914879 140.0 77.621712 164.0 85.293449 180.0 87.193512 184.0 89.669617 140.0 94.404556 144.0 96.688492 168.0 97.076378 180.0 98.096268 336.0 99.75766 176.0 100.071991 192.0 100.112526 484.0 110.684631 188.0 111.101707 152.0 113.107559 1180.0 114.656197 184.0 116.20005 280.0 117.870888 164.0 122.582268 200.0 125.107361 356.0 125.129486 184.0 127.132256 160.0 129.590103 144.0 130.982697 148.0 135.001556 188.0 135.265305 176.0 138.040924 180.0 139.120285 472.0 141.139053 3116.0 141.166351 192.0 142.144012 680.0 143.118088 1628.0 144.118423 444.0 147.995743 140.0 151.627853 148.0 153.064941 204.0 154.06279 160.0 154.148148 336.0 154.999054 156.0 155.949539 188.0 156.175797 236.0 157.13205 604.0 158.138153 164.0 165.06134 164.0 166.067902 236.0 167.079865 168.0 169.216797 156.0 171.154236 164.0 173.14357 204.0 173.165237 176.0 175.176529 164.0 176.054825 148.0 180.313507 152.0 182.512939 188.0 185.066101 124.0 185.335007 164.0 189.744949 200.0 190.66449 156.0 190.969666 152.0 194.018173 172.0 194.084717 180.0 197.025406 128.0 198.036285 576.0 199.045975 412.0 200.587708 176.0 201.603775 176.0 202.489258 176.0 202.738571 168.0 203.053894 952.0 204.058929 368.0 206.796967 188.0 207.046051 160.0 209.592163 320.0 210.089966 212.0 210.589325 160.0 211.17894 192.0 211.737518 152.0 213.034058 168.0 215.056198 160.0 216.060623 148.0 216.507904 160.0 217.0383 168.0 217.102814 144.0 217.14093 164.0 218.136292 176.0 219.089554 876.0 219.169296 200.0 219.587341 512.0 220.103058 356.0 221.005844 156.0 221.192291 176.0 222.054413 236.0 223.058929 428.0 224.061584 316.0 226.088379 140.0 227.023621 312.0 227.24501 188.0 228.027191 672.0 229.03067 140.0 229.467621 144.0 232.064438 164.0 233.043747 128.0 234.050354 740.0 234.435669 160.0 235.018082 160.0 235.059784 3352.0 236.065826 432.0 237.686234 156.0 243.120453 164.0 244.198486 176.0 245.762299 140.0 246.018585 232.0 247.026215 4228.0 247.085907 164.0 248.031952 908.0 249.023071 300.0 250.842896 144.0 254.465164 212.0 255.249954 184.0 255.593491 240.0 261.513947 152.0 266.025116 892.0 266.588257 140.0 266.62262 132.0 266.750763 140.0 266.776764 156.0 266.861298 212.0 266.922058 116.0 266.969177 112.0 267.033936 53744.0 267.315277 112.0 267.352234 232.0 267.539307 188.0 267.569122 556.0 267.626373 132.0 267.90271 236.0 267.994232 128.0 268.036133 9284.0 268.381805 144.0 269.031158 2648.0 269.852509 108.0 269.980743 100.0 270.030182 528.0 271.048523 184.0 272.124847 168.0 274.08844 144.0 280.040863 164.0 461.521637 140.0 1069.041504 152.0 1285.279907 144.0 1294.235962 188.0 1373.244263 200.0 1444.49231 184.0 1576.422607 192.0 1599.38269 196.0 1683.405151 236.0 1741.417847 144.0 1757.401001 148.0 1808.682129 184.0 1892.212036 180.0 1995.075684 168.0 2000.128296 140.0 END IONS BEGIN IONS PEPMASS=248.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079051 SCANS=1037 45.027519 148.0 45.336559 168.0 46.187473 156.0 46.425846 156.0 46.596878 204.0 46.967987 164.0 48.201408 172.0 48.779346 148.0 49.771294 216.0 50.044071 148.0 50.328888 160.0 51.084286 184.0 51.443398 220.0 51.644875 164.0 51.78371 172.0 52.281891 180.0 52.791134 248.0 52.95322 204.0 53.03001 212.0 53.112656 188.0 53.954357 196.0 55.406952 196.0 55.435104 172.0 56.187469 144.0 57.684738 160.0 57.888992 204.0 58.313778 180.0 58.759949 168.0 58.782837 208.0 59.349995 164.0 59.585159 152.0 59.71582 168.0 60.498146 196.0 60.888889 200.0 60.965015 204.0 61.351021 160.0 61.52887 204.0 61.656956 256.0 62.010662 148.0 63.093651 176.0 63.616436 144.0 63.934326 192.0 64.396667 216.0 64.50692 172.0 64.524506 220.0 64.540497 144.0 64.916794 152.0 65.033913 196.0 65.112587 160.0 65.382675 204.0 65.769485 196.0 66.013443 220.0 66.423203 168.0 66.645615 216.0 66.709 176.0 66.894447 160.0 67.351021 160.0 69.469597 164.0 69.511078 164.0 71.009186 156.0 71.022606 184.0 71.339973 220.0 71.471153 144.0 71.550262 140.0 71.756592 204.0 72.194817 212.0 72.519875 168.0 73.31015 192.0 73.572823 164.0 73.89241 168.0 73.972839 220.0 74.734833 192.0 74.753761 200.0 75.043137 188.0 75.11557 200.0 75.386635 152.0 75.50592 204.0 76.724876 172.0 77.677948 140.0 78.845306 180.0 79.156654 264.0 81.150543 152.0 81.322754 164.0 82.060303 232.0 82.13604 164.0 82.231674 192.0 82.251526 216.0 82.359863 176.0 83.509003 148.0 83.681877 140.0 83.703728 148.0 84.088379 180.0 84.216187 140.0 84.592857 176.0 84.744865 144.0 85.130066 164.0 87.383308 176.0 87.446579 188.0 88.215065 160.0 88.344101 200.0 88.649284 156.0 89.442314 164.0 89.60569 148.0 89.63018 148.0 89.960236 296.0 90.094315 156.0 90.24929 144.0 90.680901 140.0 90.766205 228.0 90.902786 144.0 91.943741 236.0 92.467392 156.0 92.630142 164.0 92.954155 236.0 92.999474 228.0 93.324867 172.0 93.655869 152.0 94.460785 176.0 94.571075 228.0 94.793793 184.0 94.979912 152.0 94.997368 180.0 95.060638 3600.0 95.617195 164.0 95.780746 160.0 95.893753 168.0 96.045837 212.0 96.062378 144.0 96.364044 144.0 96.772812 176.0 97.007904 156.0 97.467155 180.0 97.590988 152.0 98.74585 200.0 98.90287 204.0 100.113716 328.0 100.251411 160.0 100.365036 148.0 100.818161 152.0 100.978096 208.0 101.927132 152.0 102.126953 440.0 102.907227 152.0 103.105186 180.0 103.12291 208.0 103.13121 160.0 103.214348 176.0 103.291199 156.0 103.756966 148.0 104.932068 176.0 106.013359 168.0 106.944351 140.0 107.060577 416.0 107.401123 144.0 108.067886 636.0 108.137718 168.0 108.907959 176.0 109.076263 1344.0 109.480515 180.0 110.084129 2092.0 110.266403 144.0 110.6492 148.0 111.042885 604.0 111.084702 260.0 111.551277 160.0 111.671127 148.0 111.818398 172.0 112.008064 100.0 112.064713 296.0 112.353615 148.0 112.974709 168.0 113.05722 152.0 113.100471 208.0 113.385239 176.0 113.552963 160.0 113.576294 176.0 113.612358 168.0 113.724823 144.0 114.824791 240.0 114.925056 196.0 115.486885 188.0 115.840073 196.0 116.453529 140.0 116.909309 160.0 117.090141 144.0 117.698265 184.0 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240.45311 164.0 241.760361 164.0 243.617599 200.0 243.65799 144.0 244.326385 204.0 244.821289 164.0 245.110992 164.0 245.254837 152.0 245.284607 204.0 245.47258 164.0 245.596207 100.0 245.786072 200.0 245.839386 184.0 245.88884 140.0 245.949905 172.0 246.065994 200.0 246.101471 160.0 246.172485 57704.0 246.293808 116.0 246.365662 180.0 246.461105 128.0 246.639313 208.0 246.776428 132.0 246.929214 116.0 246.978867 180.0 247.03186 108.0 247.081131 108.0 247.120407 108.0 247.173996 9888.0 247.401489 128.0 247.468033 116.0 247.510361 196.0 247.556427 132.0 247.585175 120.0 247.618713 124.0 247.646057 144.0 247.665817 184.0 247.756607 188.0 247.800919 140.0 247.8302 152.0 247.853317 316.0 247.921524 260.0 247.962051 328.0 248.005219 384.0 248.07254 170204.0 248.180649 300.0 248.283005 164.0 248.311234 224.0 248.354141 288.0 248.415146 148.0 248.461334 216.0 248.526642 160.0 248.587128 3528.0 248.643265 96.0 248.725403 192.0 248.800781 184.0 248.836182 168.0 248.925781 108.0 248.970627 216.0 249.073471 26220.0 249.182846 324.0 249.22702 132.0 249.291382 152.0 249.400848 112.0 249.442047 100.0 249.466705 248.0 249.541061 128.0 249.868057 184.0 249.916306 164.0 249.996429 192.0 250.068405 10236.0 250.171478 136.0 250.307281 156.0 250.365173 128.0 250.451874 244.0 250.584045 164.0 250.633881 100.0 250.677902 348.0 250.718964 228.0 250.745758 192.0 250.781097 212.0 250.817993 116.0 250.873764 148.0 250.904495 248.0 250.966873 116.0 251.072296 504.0 251.22168 184.0 251.343964 176.0 251.630371 128.0 251.915115 136.0 252.127869 108.0 252.873184 120.0 261.683044 132.0 291.416077 152.0 374.14856 152.0 727.857666 140.0 873.642761 140.0 1071.380615 208.0 1363.028198 196.0 1404.05481 140.0 1414.642334 144.0 1522.572754 148.0 1538.847168 144.0 1550.439697 188.0 1551.004028 156.0 1556.903931 200.0 1572.428955 224.0 1582.998657 156.0 1584.940552 136.0 1593.532227 148.0 1595.23291 156.0 1621.853882 152.0 1625.888062 152.0 1628.754395 152.0 1634.526733 156.0 1634.752075 160.0 1635.090088 144.0 1657.91272 192.0 1659.209595 240.0 1674.054321 188.0 1686.49585 152.0 1694.957886 164.0 1758.813965 204.0 1761.202026 144.0 1769.137573 224.0 1770.812256 160.0 1771.339844 144.0 1771.867676 164.0 1774.048462 160.0 1777.283936 180.0 1789.344849 168.0 1792.469604 192.0 1796.423828 156.0 1806.772339 180.0 1823.748901 148.0 1836.042969 168.0 1838.090332 168.0 1838.218262 144.0 1841.308594 196.0 1842.914551 188.0 1856.987915 144.0 1868.927979 152.0 1887.361084 156.0 1897.179077 144.0 1900.778442 160.0 1904.355103 148.0 1916.969727 152.0 1918.085327 188.0 1926.81189 140.0 1930.273071 180.0 1936.793091 172.0 1948.618286 184.0 1951.747314 156.0 1969.875977 156.0 1972.429688 160.0 1974.348267 180.0 1977.860718 180.0 1979.516357 220.0 1984.602417 148.0 1988.052979 176.0 1996.946045 204.0 2000.158081 160.0 2000.496338 152.0 2001.021606 144.0 END IONS BEGIN IONS PEPMASS=368.047 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079052 SCANS=1000 45.578018 140.0 48.114304 164.0 48.546001 180.0 57.896454 152.0 58.578423 180.0 69.632133 208.0 74.01722 196.0 79.232666 180.0 80.772522 144.0 87.735138 140.0 91.052589 184.0 97.498413 184.0 98.222961 168.0 99.356476 172.0 103.05246 148.0 103.33551 152.0 104.552429 164.0 105.058319 156.0 106.065704 3856.0 107.066315 480.0 113.999153 284.0 115.055031 160.0 117.059418 144.0 118.040466 776.0 118.064468 392.0 119.047333 144.0 119.070351 412.0 121.016541 140.0 123.026375 440.0 128.050873 248.0 128.069733 184.0 128.881866 188.0 130.061752 144.0 132.974152 148.0 133.0522 180.0 134.059647 144.0 134.075775 164.0 137.037201 152.0 137.055832 180.0 138.022171 272.0 143.975052 220.0 145.080475 248.0 146.014526 188.0 146.057465 572.0 146.775482 172.0 147.027847 248.0 147.062561 312.0 148.366379 168.0 150.036591 636.0 151.040176 148.0 151.603287 152.0 157.079926 180.0 157.996719 168.0 158.064072 204.0 159.961426 512.0 160.96254 168.0 161.957947 332.0 161.978119 144.0 162.038406 132.0 163.084305 276.0 164.027298 152.0 164.055176 572.0 164.565582 152.0 164.790344 168.0 164.936005 156.0 165.058731 200.0 166.080551 204.0 169.07695 168.0 174.054794 6896.0 174.275208 104.0 175.0578 1084.0 176.04155 196.0 177.973938 812.0 177.99823 188.0 178.030914 752.0 179.971207 260.0 182.078964 164.0 183.100937 216.0 184.098755 164.0 189.52562 164.0 189.975052 168.0 190.02916 172.0 190.100311 396.0 191.039749 2044.0 191.081177 676.0 191.969254 152.0 192.048416 1884.0 192.112717 188.0 193.053268 308.0 193.10434 148.0 194.051514 324.0 197.023712 172.0 198.036316 196.0 200.047241 152.0 201.97406 144.0 203.007797 156.0 204.980606 164.0 205.037598 200.0 205.988739 256.0 207.060303 408.0 213.039795 176.0 215.066528 180.0 217.005966 164.0 218.023697 156.0 218.048035 168.0 219.02478 140.0 219.069046 140.0 225.048477 240.0 232.974243 332.0 233.98175 144.0 234.980576 396.0 235.055359 196.0 236.059601 208.0 243.058121 144.0 243.092438 200.0 244.786575 172.0 245.72789 160.0 249.847687 164.0 260.082214 192.0 261.082733 160.0 262.001648 132.0 264.075623 144.0 266.526398 152.0 269.115845 164.0 272.04425 124.0 272.98233 176.0 279.028564 160.0 280.014862 176.0 289.045471 176.0 290.047913 168.0 295.031525 144.0 304.080536 148.0 305.007904 196.0 307.03064 128.0 308.028625 124.0 310.023254 196.0 323.026642 444.0 324.036011 188.0 325.018097 160.0 335.950562 152.0 342.950623 156.0 353.017822 208.0 366.998657 156.0 368.044617 376.0 370.040344 300.0 371.009216 200.0 371.157074 260.0 478.835083 152.0 635.310791 144.0 1629.345825 212.0 1723.46228 260.0 1729.56897 192.0 1756.849731 200.0 1867.806763 148.0 1886.467041 180.0 1912.811768 188.0 1932.622437 252.0 1949.633911 148.0 1949.950317 140.0 1961.744995 140.0 END IONS BEGIN IONS PEPMASS=246.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Pinacidil monohydrate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079053 SCANS=1060 45.08218 180.0 46.405392 148.0 46.542431 204.0 46.691914 152.0 46.932945 160.0 47.036629 224.0 47.186901 140.0 47.71199 196.0 48.150173 172.0 48.464191 184.0 49.300499 152.0 50.258186 180.0 51.616711 152.0 51.724876 164.0 51.982853 144.0 52.71294 144.0 52.93716 164.0 54.104912 148.0 54.492092 232.0 54.531769 144.0 54.969158 148.0 55.006058 144.0 55.140469 180.0 55.932507 176.0 56.977814 256.0 57.462597 148.0 58.230072 200.0 59.367054 152.0 59.603451 216.0 60.215034 152.0 60.273735 188.0 60.443829 256.0 60.558388 148.0 63.502033 200.0 65.435631 148.0 65.985794 160.0 66.487938 212.0 68.744736 140.0 68.7827 172.0 69.152946 184.0 69.949669 176.0 70.50341 208.0 71.639122 156.0 72.289375 160.0 72.485802 184.0 72.506142 196.0 73.37645 164.0 73.407135 164.0 73.71611 160.0 73.731491 204.0 74.185471 192.0 74.636612 140.0 76.785721 236.0 76.934036 152.0 77.103462 172.0 77.372833 152.0 77.858536 148.0 79.301727 176.0 80.079933 160.0 80.745644 140.0 81.118073 180.0 82.657959 140.0 84.513954 140.0 84.972 244.0 87.158119 192.0 90.353088 152.0 91.008858 184.0 92.266319 144.0 92.356194 152.0 92.499702 216.0 92.681641 156.0 93.043571 316.0 93.195862 176.0 93.792442 180.0 94.572784 144.0 94.942825 148.0 95.060699 11224.0 96.064056 800.0 96.264191 184.0 96.494751 168.0 96.529945 140.0 96.713844 160.0 97.803207 148.0 98.29113 172.0 98.639549 176.0 98.748299 216.0 99.320709 204.0 99.664154 200.0 99.851013 324.0 100.110909 532.0 100.143585 228.0 101.432358 164.0 101.61084 180.0 102.12989 412.0 102.832283 192.0 103.127167 148.0 104.746361 144.0 105.043976 240.0 105.109261 180.0 105.556602 172.0 105.670059 128.0 108.710464 164.0 108.787254 192.0 109.596275 148.0 111.044968 208.0 112.060287 164.0 113.054825 176.0 113.679977 200.0 114.079269 164.0 114.240891 188.0 114.73922 160.0 115.608551 152.0 117.73468 184.0 117.991814 152.0 118.039383 160.0 118.348801 164.0 119.060051 160.0 119.512009 236.0 119.941216 160.0 119.993149 160.0 120.03376 232.0 120.05616 52544.0 120.116035 132.0 120.158707 152.0 120.205101 172.0 121.032791 104.0 121.059662 2888.0 121.574989 152.0 121.860443 144.0 121.99585 124.0 122.030228 160.0 122.061623 128.0 122.621819 152.0 122.782761 236.0 127.006493 168.0 127.122849 1248.0 128.845627 208.0 132.082779 164.0 133.909821 184.0 136.150864 156.0 138.241974 152.0 138.804169 164.0 139.863708 168.0 141.485443 192.0 143.958237 172.0 145.015671 256.0 145.05098 15144.0 145.094772 216.0 145.308517 160.0 146.054016 1044.0 147.064697 552.0 148.07309 152.0 148.3797 124.0 148.422058 216.0 151.118378 140.0 152.123413 156.0 152.518646 148.0 152.599762 168.0 152.947006 132.0 156.016495 152.0 159.159546 152.0 162.077255 5928.0 163.07933 740.0 163.296448 200.0 164.02858 140.0 164.075638 168.0 170.591599 140.0 170.659195 184.0 171.093674 184.0 174.13739 152.0 175.851364 160.0 176.416626 188.0 177.141708 168.0 177.433212 172.0 178.36763 152.0 180.123627 176.0 181.925812 144.0 189.131149 228.0 189.432358 148.0 191.641159 172.0 192.054672 164.0 197.255539 160.0 202.081451 156.0 202.133438 1476.0 203.143829 172.0 208.85498 140.0 211.09198 160.0 212.493866 156.0 213.126816 164.0 218.453674 220.0 225.334641 192.0 225.472092 184.0 225.998383 168.0 227.61998 176.0 237.072708 148.0 240.996002 188.0 241.620529 188.0 243.120209 140.0 244.481369 144.0 245.144669 156.0 245.464233 116.0 245.747452 140.0 245.844589 160.0 245.898956 120.0 245.984436 172.0 246.046707 296.0 246.12886 484.0 246.17215 97504.0 246.479462 100.0 246.561157 300.0 246.59584 140.0 246.684219 180.0 246.744873 292.0 246.783157 204.0 246.845154 100.0 246.890335 140.0 246.921478 128.0 247.06488 108.0 247.17363 11952.0 247.288879 108.0 247.406845 132.0 248.066727 1808.0 248.176743 856.0 248.496109 100.0 248.763367 152.0 248.797897 144.0 248.949219 120.0 249.04422 168.0 249.074127 272.0 249.139267 376.0 250.040009 144.0 257.482635 104.0 258.121246 112.0 260.299591 188.0 261.180573 188.0 335.851868 156.0 372.08316 168.0 975.377808 216.0 1105.276733 144.0 1137.299194 204.0 1142.977905 220.0 1296.491089 144.0 1353.884644 216.0 1357.614746 160.0 1384.980103 148.0 1402.903198 168.0 1413.927856 148.0 1420.783936 240.0 1432.23999 200.0 1439.918091 156.0 1445.057495 200.0 1460.10022 144.0 1461.355347 172.0 1464.963989 168.0 1468.622803 156.0 1494.939331 200.0 1504.141724 144.0 1522.654419 200.0 1536.205566 168.0 1563.645508 240.0 1570.5 148.0 1587.067627 140.0 1593.218384 176.0 1614.500122 152.0 1615.147949 156.0 1618.973633 172.0 1625.843994 204.0 1657.673584 168.0 1699.504395 200.0 1705.976074 184.0 1707.151855 224.0 1731.612915 172.0 1736.005249 160.0 1751.646973 168.0 1751.771973 156.0 1759.410645 140.0 1768.321289 184.0 1775.794678 152.0 1775.987549 180.0 1798.596436 228.0 1804.112427 164.0 1805.127075 276.0 1808.925781 184.0 1812.745605 160.0 1813.779541 232.0 1816.357178 232.0 1858.836304 228.0 1877.320679 200.0 1877.520874 180.0 1878.99585 160.0 1884.927612 176.0 1891.370605 188.0 1894.340698 156.0 1904.081177 148.0 1909.312988 148.0 1917.017334 152.0 1923.794189 160.0 1933.391235 148.0 1939.276611 240.0 1939.671143 192.0 1966.374634 164.0 1966.789429 156.0 1968.979004 144.0 1969.491333 144.0 1980.68042 172.0 1982.239746 228.0 1982.567627 168.0 1984.24292 204.0 1996.114014 168.0 END IONS BEGIN IONS PEPMASS=377.212 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079054 SCANS=1303 47.724438 184.0 48.097778 140.0 48.807106 168.0 51.116962 188.0 51.324928 152.0 51.494751 140.0 51.883965 160.0 51.918377 180.0 52.207031 188.0 52.417202 204.0 53.356567 196.0 53.710434 168.0 54.362961 164.0 54.734867 304.0 54.88369 152.0 55.663494 184.0 56.208305 188.0 56.462261 152.0 56.604427 152.0 57.627254 144.0 58.037434 152.0 58.290924 180.0 58.446022 212.0 58.470371 144.0 59.082249 144.0 59.221546 152.0 60.611149 156.0 61.190498 216.0 61.304203 160.0 61.375256 184.0 61.549107 148.0 61.814842 168.0 62.687946 164.0 63.000351 204.0 63.470409 184.0 63.932671 148.0 64.380638 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257.152222 440.0 257.924896 156.0 258.101654 248.0 258.12796 180.0 258.156342 144.0 259.109497 1244.0 259.148956 412.0 259.816437 116.0 260.118225 636.0 260.150391 192.0 260.193268 192.0 260.241089 164.0 261.126312 1480.0 261.161285 656.0 262.133759 1468.0 262.166992 352.0 262.954742 160.0 263.142639 1292.0 263.181061 1168.0 264.116241 148.0 264.146637 180.0 264.18515 240.0 265.121002 516.0 265.158142 2216.0 266.127655 260.0 266.160339 688.0 266.237549 220.0 266.382202 104.0 266.679382 216.0 267.128754 156.0 267.173279 276.0 268.176575 156.0 269.12912 176.0 269.187073 284.0 270.139893 288.0 271.039307 140.0 271.135559 628.0 271.648743 136.0 272.142853 324.0 273.054932 180.0 273.126862 1044.0 273.165436 124.0 274.132935 1040.0 275.143494 896.0 275.178436 600.0 276.156128 168.0 277.091949 144.0 277.159698 2932.0 277.19931 132.0 277.261963 172.0 277.658783 216.0 278.161652 1248.0 279.138031 632.0 279.174896 6896.0 280.177307 2160.0 281.158142 640.0 281.189331 1564.0 281.549194 144.0 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228.0 362.21814 176.0 371.90332 172.0 372.608002 156.0 377.213409 2900.0 378.21344 912.0 379.196777 228.0 379.227875 180.0 381.269226 160.0 695.628723 140.0 723.155518 148.0 1039.009399 196.0 1045.608398 180.0 1153.020752 188.0 1219.014038 200.0 1245.633301 148.0 1248.571167 148.0 1254.950928 172.0 1293.570801 140.0 1352.890869 160.0 1353.45459 164.0 1379.92041 144.0 1406.232056 192.0 1425.305786 208.0 1429.990845 196.0 1454.738159 200.0 1478.626099 140.0 1510.325439 196.0 1528.020142 168.0 1544.504517 160.0 1549.921021 176.0 1584.811035 176.0 1594.611328 180.0 1596.765869 148.0 1599.025391 176.0 1609.955444 236.0 1615.574341 204.0 1637.133301 144.0 1645.091187 192.0 1645.309204 160.0 1664.652344 168.0 1697.702271 184.0 1710.404175 156.0 1717.20166 188.0 1734.755859 180.0 1740.729492 180.0 1756.442627 204.0 1767.938965 188.0 1781.47998 168.0 1783.328491 192.0 1803.27832 148.0 1810.401733 160.0 1829.114258 152.0 1832.452515 160.0 1839.547852 240.0 1842.246338 204.0 1870.69104 180.0 1874.721924 192.0 1895.513062 156.0 1902.442871 152.0 1903.033325 144.0 1909.567993 144.0 1917.935303 160.0 1918.650024 176.0 1923.369385 176.0 1924.530396 188.0 1925.604492 184.0 1941.067993 176.0 1945.595215 144.0 1951.683838 144.0 1960.098633 148.0 1966.554077 152.0 1969.980103 188.0 1972.153809 244.0 1977.965088 144.0 1982.871948 172.0 1984.183838 160.0 1994.284302 188.0 1998.919067 148.0 END IONS BEGIN IONS PEPMASS=392.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C1N(c2ccccc2C1(Cc3ccncc3)Cc4ccncc4)c5ccccc5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079055 SCANS=1004 45.260162 148.0 45.602253 172.0 45.672169 180.0 45.704456 164.0 46.881218 392.0 47.635109 228.0 48.686211 164.0 49.921604 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1642.121948 160.0 1651.021851 196.0 1723.326904 248.0 1735.211914 148.0 1791.617065 176.0 1797.139282 188.0 1799.004395 164.0 1808.581543 156.0 1814.01123 156.0 1850.918823 152.0 1868.161255 244.0 1897.420044 152.0 1903.710693 148.0 1911.4646 200.0 1984.432129 200.0 1997.655762 140.0 2000.396606 184.0 END IONS BEGIN IONS PEPMASS=196.592 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="2H-Indol-2-one, 1,3-dihydro-1-phenyl-3,3-bis(4-pyridinylmethyl)- [CAS]" [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C1N(c2ccccc2C1(Cc3ccncc3)Cc4ccncc4)c5ccccc5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079056 SCANS=1005 44.923367 164.0 45.056381 188.0 45.095642 196.0 45.258114 128.0 45.517616 144.0 45.614349 156.0 45.678894 156.0 45.707737 192.0 45.755257 172.0 45.949673 172.0 46.180065 224.0 46.462429 240.0 46.571026 164.0 46.677029 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1798.932983 176.0 1802.86438 212.0 1806.03479 176.0 1807.599854 172.0 1809.28418 160.0 1809.900146 136.0 1811.0625 216.0 1811.782471 164.0 1811.884155 148.0 1813.434814 184.0 1814.333374 232.0 1814.596191 164.0 1816.455933 168.0 1818.158813 188.0 1818.90564 188.0 1819.584839 180.0 1821.410522 152.0 1825.660156 156.0 1826.646729 164.0 1828.101074 148.0 1836.407959 156.0 1838.80542 156.0 1840.12854 232.0 1841.998779 140.0 1842.955566 176.0 1851.329834 212.0 1852.13501 148.0 1852.914551 180.0 1853.402832 144.0 1854.430664 176.0 1856.171509 160.0 1857.552246 160.0 1859.055054 204.0 1859.294067 168.0 1864.223389 156.0 1864.541382 256.0 1873.609497 132.0 1874.110229 164.0 1876.786133 220.0 1877.178833 148.0 1878.412231 140.0 1883.962769 208.0 1884.196045 236.0 1884.295044 156.0 1885.207031 204.0 1890.213867 208.0 1892.914551 140.0 1895.712524 220.0 1903.579102 132.0 1906.620972 168.0 1907.211914 144.0 1908.629028 160.0 1909.646484 188.0 1909.863892 144.0 1910.090088 160.0 1910.229248 272.0 1911.890991 188.0 1914.311157 260.0 1914.790039 212.0 1915.896362 180.0 1916.358032 208.0 1918.378784 144.0 1918.528198 160.0 1918.955322 220.0 1919.120972 164.0 1920.79541 188.0 1921.859741 188.0 1923.046509 196.0 1924.556763 200.0 1925.617554 184.0 1926.85376 220.0 1927.150879 180.0 1930.113892 208.0 1931.384888 196.0 1933.350586 208.0 1933.464355 212.0 1934.411133 184.0 1934.488403 156.0 1934.602173 156.0 1936.801025 144.0 1937.520874 168.0 1939.805542 264.0 1941.138184 212.0 1941.65564 148.0 1942.576538 188.0 1944.989624 176.0 1948.440796 144.0 1948.651611 144.0 1949.328247 148.0 1951.938965 224.0 1954.049927 144.0 1954.120239 172.0 1955.536987 140.0 1956.320435 224.0 1957.147949 192.0 1957.385742 220.0 1957.56189 156.0 1957.95813 180.0 1960.900757 184.0 1960.997681 212.0 1961.253296 220.0 1965.054077 148.0 1965.336304 148.0 1965.706909 172.0 1966.607178 164.0 1968.10791 156.0 1968.558228 144.0 1968.80542 156.0 1969.423706 152.0 1970.396362 208.0 1971.561768 144.0 1974.581787 300.0 1976.248291 160.0 1977.487183 152.0 1977.859009 188.0 1978.70874 140.0 1979.346313 148.0 1980.036987 164.0 1984.990723 144.0 1985.57605 244.0 1987.944702 152.0 1988.636963 228.0 1991.682373 144.0 1992.230469 172.0 1992.490723 176.0 1995.441406 168.0 1997.842651 196.0 2000.396606 140.0 END IONS BEGIN IONS PEPMASS=288.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_A2_B11_BC8_01_15722.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="4-(dibenzo[1,2-a:1',2'-e][7]annulen-11-ylidene)-1-methylpiperidine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079057 SCANS=1181 45.461235 172.0 46.417667 160.0 47.251255 144.0 47.714817 240.0 50.611633 212.0 51.374851 168.0 53.944077 168.0 56.03833 140.0 56.220371 216.0 57.096649 208.0 58.529743 140.0 59.001198 144.0 59.178673 200.0 59.499104 168.0 60.402149 264.0 61.379032 164.0 64.036156 188.0 64.396614 168.0 64.658813 252.0 65.392273 156.0 65.521095 140.0 67.279106 188.0 70.386589 180.0 72.808235 192.0 75.006866 188.0 75.117638 204.0 77.04068 140.0 79.200859 176.0 81.003517 164.0 82.047607 224.0 83.367119 216.0 85.085922 160.0 85.554718 180.0 85.950974 176.0 87.362762 140.0 87.908684 144.0 88.143967 148.0 91.056473 160.0 91.083061 280.0 91.294029 160.0 92.04483 168.0 94.064888 256.0 95.071014 180.0 96.049652 184.0 96.081429 2788.0 97.088684 700.0 97.11174 148.0 98.090942 240.0 99.057228 140.0 100.850052 148.0 102.177551 180.0 102.48333 144.0 105.070656 172.0 108.080917 168.0 108.505287 156.0 110.097534 416.0 110.254372 152.0 114.468605 216.0 115.05426 424.0 115.465393 244.0 116.285957 140.0 117.068413 704.0 118.072884 176.0 121.011841 252.0 124.889229 164.0 125.796127 160.0 126.055206 168.0 126.706306 144.0 128.062653 328.0 129.070923 1080.0 130.452576 160.0 131.080734 168.0 132.085281 192.0 133.084473 176.0 133.245239 144.0 134.096649 236.0 134.359512 164.0 140.104126 152.0 141.069229 868.0 141.097672 168.0 141.336548 160.0 141.819656 152.0 142.072388 364.0 143.066742 200.0 143.085785 200.0 144.738007 160.0 144.960785 140.0 147.540985 204.0 149.247833 168.0 152.058578 252.0 153.068481 904.0 154.074142 280.0 155.078445 140.0 155.480225 144.0 156.611465 140.0 157.072586 140.0 157.844299 212.0 158.174545 176.0 159.893829 180.0 161.182449 180.0 165.070923 328.0 165.931976 160.0 167.084488 1028.0 168.085175 108.0 169.092651 156.0 170.093124 152.0 171.641083 216.0 171.797562 204.0 175.3927 160.0 178.07782 1036.0 179.085922 896.0 180.062485 156.0 180.092926 436.0 181.104202 132.0 182.100693 192.0 182.358551 208.0 182.928787 160.0 183.103882 144.0 184.108353 268.0 185.115707 148.0 189.06781 864.0 189.649124 164.0 190.077164 244.0 190.76355 168.0 191.086105 13608.0 192.089218 1916.0 193.09613 404.0 194.097 272.0 194.245697 152.0 195.034271 140.0 195.100983 144.0 195.242798 140.0 196.11348 1072.0 197.116745 972.0 198.116699 276.0 198.641953 144.0 198.709274 152.0 199.126495 184.0 202.079178 1008.0 202.979645 180.0 203.085312 2272.0 204.093613 2748.0 205.098999 2012.0 205.246719 124.0 206.104538 516.0 207.106064 132.0 213.574844 148.0 215.085953 2904.0 216.093582 3116.0 216.525604 168.0 217.101913 4472.0 217.801453 264.0 217.886642 176.0 218.103409 604.0 219.886002 148.0 226.046616 172.0 226.079529 144.0 226.133392 240.0 227.088669 228.0 228.094238 1264.0 229.103119 1548.0 230.110413 1748.0 231.050293 156.0 231.115143 628.0 231.495224 180.0 232.121078 204.0 233.122208 144.0 236.95665 176.0 237.076141 140.0 237.425629 140.0 238.761536 144.0 239.080887 104.0 240.002518 144.0 241.099564 648.0 241.255981 216.0 242.044937 172.0 242.106903 576.0 243.117691 796.0 244.122559 236.0 244.223511 180.0 245.133453 1068.0 245.176208 184.0 245.450531 152.0 246.134644 520.0 250.512177 196.0 250.928162 160.0 254.306595 140.0 257.132507 420.0 258.132629 128.0 259.142242 132.0 260.14801 168.0 265.964844 140.0 269.365692 116.0 269.87085 176.0 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1522.919067 152.0 1527.995239 168.0 1534.463989 100.0 1549.629395 184.0 1597.989258 216.0 1607.36731 168.0 1612.222534 140.0 1615.932739 224.0 1645.436646 144.0 1658.346924 204.0 1688.364746 168.0 1702.558716 160.0 1721.227051 184.0 1760.9646 176.0 1763.713501 216.0 1768.69873 164.0 1775.132935 204.0 1821.153687 216.0 1850.985352 192.0 1857.807617 152.0 1858.039185 176.0 1892.540161 172.0 1911.001343 160.0 1912.619995 164.0 1917.811279 180.0 1929.412354 176.0 END IONS BEGIN IONS PEPMASS=297.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Palonosetron hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]4CN5CCC4CC5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079059 SCANS=1072 45.037628 216.0 45.437057 160.0 45.771732 140.0 46.237469 200.0 46.410862 164.0 46.477325 240.0 47.478611 156.0 47.581524 152.0 47.750229 160.0 48.39637 176.0 48.436531 156.0 48.784134 192.0 49.004726 184.0 49.114857 144.0 49.76701 152.0 50.47718 156.0 50.554981 200.0 50.871052 196.0 50.882412 148.0 50.932114 196.0 50.977577 140.0 51.004581 144.0 51.078522 148.0 51.417625 180.0 51.449028 164.0 51.868168 168.0 52.267422 140.0 52.386921 276.0 52.510883 180.0 52.964729 140.0 53.028759 168.0 53.068115 200.0 53.395802 156.0 53.470001 152.0 53.510757 140.0 53.654995 164.0 54.009846 152.0 55.147911 180.0 55.266216 216.0 55.307655 168.0 55.757057 160.0 56.057667 208.0 56.273949 160.0 56.338917 136.0 56.369545 224.0 56.528053 140.0 57.007919 180.0 57.951008 168.0 58.207348 216.0 58.271141 216.0 58.540371 144.0 59.552814 140.0 59.59407 140.0 60.040699 152.0 60.303158 172.0 60.769272 164.0 61.785084 156.0 61.853935 164.0 62.158707 208.0 63.334087 172.0 63.616341 160.0 63.676678 148.0 64.315147 240.0 64.441299 188.0 64.596375 152.0 65.311783 236.0 65.558113 180.0 66.411751 148.0 66.630898 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188.0 1922.591553 140.0 1929.955444 152.0 1944.172363 140.0 1947.262573 192.0 1956.151978 176.0 1961.375488 152.0 1963.253418 172.0 1963.500366 168.0 1972.815674 196.0 1977.921021 140.0 1979.894165 160.0 1981.222778 140.0 1981.311401 164.0 1989.008545 148.0 1998.419678 144.0 2003.37854 164.0 END IONS BEGIN IONS PEPMASS=347.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Reichsteins substance S [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079060 SCANS=1225 45.386066 140.0 45.486687 168.0 45.742088 164.0 49.279564 216.0 56.353081 168.0 62.615414 164.0 71.22892 212.0 73.835571 200.0 75.685738 176.0 78.476219 148.0 85.567513 152.0 85.949593 172.0 91.054474 188.0 92.298866 164.0 93.511276 200.0 97.066528 164.0 98.066269 116.0 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331.216248 632.0 332.904083 144.0 334.988129 232.0 345.199921 144.0 346.206329 148.0 346.939056 156.0 347.222778 24760.0 348.059235 96.0 348.166565 192.0 348.226349 2864.0 349.159637 168.0 349.226929 436.0 350.224426 168.0 350.442535 112.0 351.194214 112.0 388.241241 156.0 398.186615 140.0 1142.850586 144.0 1271.537842 172.0 1559.383423 140.0 1612.75 156.0 1665.479004 172.0 1713.927124 172.0 1717.348389 148.0 1726.118774 176.0 1744.782349 240.0 1766.263794 176.0 1772.542725 188.0 1782.125 168.0 1786.908936 176.0 1843.611572 152.0 1843.83374 168.0 1848.699707 160.0 1996.283936 224.0 2002.335449 200.0 END IONS BEGIN IONS PEPMASS=275.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DEXCHLORPHENIRAMINE MALEATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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IONS PEPMASS=138.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DEXCHLORPHENIRAMINE MALEATE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CC[C@@H](c1ccc(Cl)cc1)c2ccccn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079062 SCANS=1063 45.488029 156.0 49.035358 176.0 49.286549 152.0 50.605915 140.0 52.598873 164.0 54.078587 248.0 58.877369 236.0 60.496479 220.0 62.921322 204.0 64.036087 160.0 64.171539 172.0 64.931099 152.0 66.333885 164.0 66.533424 156.0 66.624367 212.0 66.638985 140.0 67.408066 168.0 67.841797 192.0 68.532059 156.0 68.852081 172.0 68.94294 152.0 70.237984 164.0 70.64724 152.0 71.471016 176.0 72.034111 204.0 72.713081 208.0 73.637566 208.0 74.485413 144.0 74.982658 144.0 75.281113 144.0 76.299942 160.0 76.806686 164.0 76.886948 160.0 77.183914 132.0 79.589149 184.0 80.124504 180.0 81.640587 204.0 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1660.090088 148.0 1678.116943 176.0 1731.59729 192.0 1764.31543 152.0 1779.109985 144.0 1782.982178 168.0 1788.52478 232.0 1790.452759 168.0 1796.141846 208.0 1834.521606 152.0 1842.07373 200.0 1867.333496 204.0 1870.473999 164.0 1883.718994 292.0 1929.28125 232.0 1948.755005 208.0 1955.200562 184.0 1962.053345 144.0 1967.258179 240.0 1967.655518 212.0 1987.853882 148.0 1991.431641 144.0 END IONS BEGIN IONS PEPMASS=409.178 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Beclomethasone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC2(C)C1(O)C(=O)CO INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079063 SCANS=1226 46.943874 160.0 48.013565 156.0 49.572006 192.0 51.616169 196.0 52.234306 160.0 53.076294 148.0 53.783337 204.0 55.038563 160.0 55.102074 168.0 55.119804 164.0 56.400902 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553.341675 176.0 553.535706 100.0 554.286255 120.0 555.264587 136.0 555.747314 100.0 556.080017 124.0 556.99469 96.0 558.895569 120.0 559.207642 156.0 559.87146 204.0 560.096069 116.0 560.661926 96.0 562.5271 116.0 562.768616 168.0 563.185181 152.0 563.260803 120.0 564.796143 164.0 564.872437 128.0 565.189941 104.0 565.563171 140.0 566.098206 108.0 566.917664 124.0 568.403931 148.0 568.46405 148.0 574.601685 104.0 582.524231 112.0 595.248169 144.0 667.667786 156.0 708.039368 164.0 710.976318 144.0 715.344849 96.0 725.221741 160.0 729.908386 140.0 764.419312 96.0 787.364868 144.0 790.808167 132.0 795.505981 160.0 801.154175 104.0 827.498535 144.0 828.852051 120.0 894.036011 160.0 896.906738 148.0 931.151123 96.0 954.087769 140.0 958.16803 148.0 1065.194336 116.0 1072.400879 160.0 1091.986084 208.0 1143.381592 152.0 1174.091797 140.0 1238.974609 96.0 1257.424927 140.0 1298.505493 160.0 1317.701782 112.0 1363.230469 160.0 1375.020752 176.0 1464.438232 164.0 1479.947998 160.0 1498.018921 160.0 1506.975708 188.0 1518.517578 168.0 1555.290527 180.0 1567.110107 208.0 1567.906006 164.0 1568.709839 188.0 1597.312134 156.0 1649.579956 140.0 1660.518921 152.0 1676.852417 148.0 1694.986328 176.0 1703.026001 156.0 1710.96936 172.0 1723.390137 148.0 1733.112183 216.0 1735.043213 244.0 1741.573853 164.0 1750.089478 184.0 1752.021606 164.0 1764.030151 140.0 1770.146118 176.0 1779.167725 260.0 1789.146606 168.0 1789.272827 144.0 1811.000122 160.0 1812.889404 156.0 1813.711548 152.0 1817.884155 184.0 1820.35437 172.0 1851.977661 140.0 1853.442627 196.0 1855.41394 164.0 1855.516724 208.0 1855.988281 172.0 1869.333252 144.0 1869.732666 176.0 1874.960205 184.0 1919.649658 172.0 1921.359253 240.0 1928.278809 152.0 1951.733398 224.0 1953.386841 272.0 1955.392944 232.0 1971.982666 140.0 1975.372314 156.0 1994.460205 180.0 END IONS BEGIN IONS PEPMASS=363.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=SECOISOLARICIRESINOL [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079066 SCANS=1098 46.499031 164.0 89.897797 204.0 91.962669 188.0 92.771797 180.0 94.302078 180.0 109.331909 228.0 117.071678 140.0 121.067924 252.0 122.038361 276.0 123.045441 156.0 125.686676 172.0 129.071762 160.0 131.045441 404.0 133.065277 372.0 133.093552 140.0 134.066589 196.0 135.078812 356.0 136.685638 152.0 137.060226 4988.0 137.132767 156.0 138.063034 356.0 145.066299 144.0 146.101151 160.0 151.074814 800.0 155.060989 156.0 157.062485 148.0 163.077087 912.0 164.087051 256.0 171.084045 144.0 173.060135 136.0 174.093323 192.0 175.079391 184.0 176.070648 160.0 176.089127 176.0 177.09227 228.0 188.078979 156.0 189.089493 272.0 190.096008 168.0 191.098984 160.0 194.088867 156.0 201.075638 188.0 203.109421 152.0 204.089706 160.0 204.120728 132.0 205.11438 180.0 206.096313 160.0 207.11824 184.0 215.68866 176.0 217.104172 152.0 219.083817 152.0 220.122009 156.0 221.118256 344.0 226.966034 192.0 237.115799 176.0 245.098114 232.0 247.075134 184.0 253.089081 156.0 263.12738 112.0 273.117218 144.0 295.135742 1408.0 296.133759 356.0 305.968079 160.0 322.09198 192.0 325.142578 120.0 327.160553 944.0 328.162872 268.0 345.165741 172.0 361.199646 148.0 361.232239 156.0 362.077728 164.0 362.112091 252.0 1674.010864 172.0 1686.174316 208.0 1784.058594 200.0 1934.049194 208.0 1942.794434 172.0 1994.844238 196.0 END IONS BEGIN IONS PEPMASS=298.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=duloxetine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNCC[C@H](Oc1cccc2ccccc12)c3cccs3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079067 SCANS=1191 45.177074 232.0 46.301014 224.0 46.791206 160.0 48.912724 148.0 52.614681 144.0 59.664879 172.0 63.711506 140.0 66.52684 156.0 68.941193 232.0 95.066902 144.0 98.023697 188.0 99.747536 148.0 100.022041 176.0 103.054329 148.0 105.826607 192.0 108.679245 200.0 110.098572 272.0 110.73259 176.0 111.462631 156.0 112.033829 328.0 118.329216 180.0 119.231575 172.0 119.875725 172.0 120.410202 148.0 123.027283 896.0 124.034279 1428.0 125.036453 284.0 126.03038 148.0 127.053055 228.0 128.06189 544.0 129.069168 460.0 139.964828 148.0 143.004501 172.0 144.046494 172.0 145.058685 148.0 152.486557 164.0 153.067123 452.0 154.068771 3628.0 154.123337 160.0 155.076218 2612.0 155.330795 104.0 156.070877 408.0 157.064682 1252.0 163.115784 172.0 165.071182 492.0 166.83783 148.0 167.105286 216.0 167.35495 144.0 168.934402 148.0 168.955093 192.0 180.950058 212.0 183.080704 1080.0 184.07933 308.0 187.105484 188.0 188.11142 252.0 191.101349 172.0 194.919861 144.0 205.082901 156.0 206.070251 212.0 207.071442 164.0 208.396729 144.0 209.325806 156.0 218.959747 160.0 219.077103 204.0 221.043182 268.0 222.045197 204.0 223.066589 244.0 229.485291 176.0 229.518463 152.0 237.036713 100.0 238.511917 240.0 239.053146 380.0 239.487289 184.0 240.054581 112.0 241.048172 156.0 241.070618 240.0 244.058105 148.0 251.943756 228.0 255.204987 160.0 258.935364 252.0 262.970276 236.0 266.259644 148.0 267.083466 2004.0 268.083313 348.0 269.089417 140.0 270.184143 148.0 275.262238 176.0 279.243073 192.0 280.584229 168.0 281.932739 172.0 296.389832 140.0 297.077118 120.0 297.195831 1396.0 297.573151 152.0 298.050568 188.0 298.125793 9400.0 298.201874 292.0 298.63266 136.0 299.128143 1468.0 300.12439 700.0 300.15799 200.0 300.201965 216.0 300.79657 140.0 301.125275 96.0 301.197083 156.0 394.940033 164.0 411.783539 168.0 1492.538086 156.0 1526.647583 172.0 1556.757446 172.0 1620.309937 148.0 1626.115356 208.0 1907.442017 172.0 1969.736938 160.0 END IONS BEGIN IONS PEPMASS=191.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=2-(5-methoxy-1H-indol-3-yl)ethanamine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc2[nH]cc(CCN)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079068 SCANS=1004 44.983379 160.0 45.649269 152.0 45.783844 180.0 45.861984 168.0 46.736843 184.0 46.800816 172.0 47.260796 228.0 47.362103 208.0 47.746403 176.0 48.252464 236.0 48.608582 192.0 48.850185 152.0 48.986607 204.0 49.436188 176.0 49.799297 148.0 50.248352 144.0 50.540821 208.0 50.855431 248.0 51.064285 200.0 51.547573 144.0 52.82431 224.0 52.863373 204.0 54.471569 164.0 54.511238 140.0 54.901344 188.0 54.914619 196.0 55.106522 208.0 55.278042 164.0 55.328369 204.0 56.363556 220.0 57.204941 236.0 58.037392 140.0 59.432819 128.0 59.631161 144.0 59.795727 164.0 60.208904 144.0 60.267605 208.0 60.671555 188.0 62.11404 156.0 62.296131 180.0 62.826653 164.0 63.483051 148.0 64.508415 160.0 64.605957 236.0 65.693535 184.0 66.09745 200.0 66.221603 196.0 66.393898 208.0 67.060478 140.0 67.226822 212.0 67.403183 164.0 67.687805 156.0 69.748451 188.0 70.104622 140.0 70.129623 184.0 70.373177 144.0 70.707497 168.0 73.634171 196.0 74.823494 124.0 76.034195 176.0 76.390388 152.0 77.253891 156.0 77.421921 144.0 77.907784 176.0 78.115814 140.0 82.164764 148.0 83.029388 232.0 83.470673 208.0 83.747292 168.0 84.554283 200.0 85.549126 196.0 86.163239 140.0 86.557198 196.0 86.651657 192.0 86.753586 188.0 86.773979 156.0 88.478691 168.0 88.96048 172.0 89.21785 152.0 89.771408 140.0 90.097939 180.0 90.580322 164.0 91.117188 140.0 91.389069 168.0 91.554672 220.0 91.78334 180.0 92.094406 192.0 92.310364 168.0 92.98278 144.0 93.280495 144.0 93.505234 128.0 93.603714 248.0 94.816887 156.0 95.080643 156.0 95.993149 180.0 97.168549 144.0 98.019913 160.0 98.361107 168.0 98.493401 160.0 99.412048 228.0 100.077942 156.0 100.189476 188.0 100.466576 164.0 101.893997 152.0 102.392853 172.0 103.054565 172.0 103.578461 196.0 104.060036 324.0 104.54895 152.0 105.035896 184.0 105.056747 180.0 105.519882 148.0 105.892303 168.0 105.951706 144.0 106.056213 188.0 106.238716 176.0 106.382362 156.0 106.575417 176.0 106.762474 208.0 107.050804 144.0 107.069115 140.0 108.045441 156.0 108.061989 192.0 108.637932 156.0 108.768661 152.0 108.822632 188.0 109.026199 204.0 109.046982 144.0 110.912964 176.0 112.062477 176.0 113.177689 168.0 114.498528 200.0 114.547516 216.0 115.053947 920.0 116.05619 316.0 116.969376 348.0 117.067352 336.0 117.875191 148.0 118.06221 292.0 118.450676 176.0 118.743286 168.0 118.832222 152.0 119.07402 232.0 119.133995 140.0 119.444847 156.0 119.486176 196.0 121.051155 160.0 121.06649 212.0 121.553139 160.0 121.968948 184.0 122.49852 256.0 122.930656 180.0 123.482719 184.0 123.626755 148.0 123.799423 220.0 124.282661 168.0 125.249718 156.0 125.278671 224.0 125.666595 140.0 126.193451 188.0 127.051933 188.0 128.051727 352.0 128.068558 140.0 128.204926 184.0 128.768936 168.0 129.056641 136.0 129.232346 156.0 129.460968 216.0 130.027725 140.0 130.065521 9336.0 130.116089 120.0 130.354736 176.0 130.723129 148.0 131.01001 156.0 131.047714 376.0 131.073212 14080.0 131.546768 116.0 132.043365 516.0 132.05011 240.0 132.076721 1068.0 132.12178 144.0 132.168594 140.0 133.056534 164.0 133.085129 260.0 133.661301 172.0 133.974411 164.0 134.006668 144.0 134.05722 176.0 134.798096 236.0 136.069702 152.0 136.15097 156.0 136.657715 156.0 136.732178 220.0 137.045822 156.0 137.692703 220.0 137.961411 200.0 138.047913 180.0 138.996613 184.0 139.266602 176.0 140.04512 148.0 141.058884 224.0 141.123566 160.0 141.549469 168.0 142.032944 152.0 142.06546 1448.0 142.092255 192.0 142.666977 188.0 142.769211 172.0 143.073227 8168.0 144.079742 1812.0 144.107727 112.0 144.496155 172.0 144.754654 156.0 144.979843 160.0 145.082535 296.0 145.353928 168.0 146.063904 192.0 146.091522 164.0 147.077591 1012.0 147.188126 168.0 147.843216 180.0 148.075363 300.0 149.291489 232.0 149.80748 204.0 149.829407 144.0 149.968307 184.0 150.073135 184.0 151.040207 140.0 151.951996 160.0 152.557083 156.0 153.728012 144.0 154.058868 164.0 154.540955 152.0 154.97673 160.0 154.994064 232.0 155.150208 164.0 156.96402 156.0 157.074951 148.0 157.766678 168.0 158.060486 2056.0 158.55011 152.0 158.567657 172.0 158.971741 156.0 159.037659 160.0 159.06813 17772.0 159.124527 184.0 159.207031 112.0 160.072403 1656.0 160.69249 180.0 160.710159 180.0 160.881775 216.0 161.076752 524.0 161.301102 144.0 161.531219 144.0 162.090607 860.0 162.661362 148.0 163.706314 264.0 164.637115 152.0 164.792938 156.0 165.115021 172.0 166.124191 220.0 166.953796 180.0 167.182755 140.0 168.412537 140.0 169.929489 192.0 172.113235 140.0 172.55217 196.0 172.724762 212.0 173.082504 824.0 173.151398 144.0 173.353119 220.0 173.49617 172.0 173.817017 272.0 173.861862 208.0 173.967667 204.0 173.984695 316.0 174.005493 228.0 174.023087 224.0 174.092819 110104.0 174.279099 120.0 174.31694 140.0 174.339813 148.0 174.408585 360.0 174.445099 104.0 174.524155 1156.0 174.699539 136.0 175.094849 14896.0 175.134628 428.0 175.217499 140.0 175.414917 128.0 175.87471 104.0 176.09671 608.0 176.310867 132.0 176.368484 104.0 176.411377 96.0 176.436508 128.0 176.452744 276.0 176.593628 212.0 176.940582 140.0 177.502289 144.0 190.027405 216.0 191.11879 276.0 193.129272 168.0 215.367233 156.0 882.026611 140.0 925.050171 212.0 966.386414 140.0 1075.996094 216.0 1082.993042 200.0 1194.331543 308.0 1232.873779 228.0 1247.121948 156.0 1299.05896 172.0 1299.797974 188.0 1333.974243 200.0 1354.457031 176.0 1405.432495 140.0 1457.995483 224.0 1465.505981 156.0 1471.348145 152.0 1480.960205 156.0 1498.10498 172.0 1508.043457 144.0 1541.359619 148.0 1547.875488 200.0 1562.497803 196.0 1605.46936 148.0 1650.583984 152.0 1653.196777 176.0 1657.285889 176.0 1664.05835 208.0 1664.236938 144.0 1685.046631 200.0 1698.012695 164.0 1699.56311 204.0 1712.403687 212.0 1721.12854 156.0 1726.516235 148.0 1739.316895 176.0 1741.94812 156.0 1745.148804 140.0 1749.458252 144.0 1757.484131 216.0 1758.560669 176.0 1760.230347 164.0 1761.859009 176.0 1768.314209 180.0 1780.185181 140.0 1794.135376 140.0 1795.864014 144.0 1821.060913 180.0 1826.381592 256.0 1838.385864 156.0 1858.331543 216.0 1861.490234 188.0 1868.977051 240.0 1870.982422 144.0 1874.56543 140.0 1877.49646 168.0 1877.850098 204.0 1903.466064 188.0 1905.003296 184.0 1912.437866 144.0 1913.151611 144.0 1914.031006 160.0 1917.759521 184.0 1918.936401 244.0 1922.652344 264.0 1929.901611 192.0 1940.3125 160.0 1943.750732 140.0 1947.350098 188.0 1961.163574 188.0 1961.904053 188.0 1964.946655 216.0 1966.888062 156.0 1967.700195 176.0 1969.960938 204.0 1992.400391 240.0 1994.293091 200.0 1995.33313 140.0 END IONS BEGIN IONS PEPMASS=232.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Guanidine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC(C)(C)NC(=NC#N)Nc1cccnc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079069 SCANS=1071 45.104946 172.0 45.218636 152.0 45.403522 160.0 45.475971 236.0 45.499619 188.0 45.66407 192.0 45.719231 188.0 45.809444 264.0 45.934807 164.0 45.948299 168.0 46.325478 192.0 46.515324 200.0 46.629421 172.0 46.9589 196.0 47.051693 164.0 47.307301 152.0 47.672176 152.0 47.732662 160.0 47.946037 232.0 47.955685 220.0 48.038418 284.0 48.071533 168.0 48.166798 176.0 48.224831 180.0 48.505814 140.0 49.082783 212.0 49.098122 176.0 49.264221 196.0 49.847073 140.0 50.072159 184.0 50.105965 196.0 50.146832 192.0 50.380947 212.0 50.409328 172.0 50.577625 208.0 50.783077 140.0 50.848343 212.0 51.006001 156.0 51.644798 144.0 51.727791 160.0 51.747833 196.0 51.76215 180.0 51.862434 160.0 51.909744 160.0 51.971424 156.0 52.051807 156.0 52.142311 160.0 52.466183 200.0 53.057472 152.0 53.305668 180.0 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184.0 1943.185181 144.0 1944.87439 172.0 1945.42749 212.0 1950.241089 148.0 1950.539917 180.0 1950.90918 172.0 1951.023438 160.0 1951.42334 196.0 1953.952026 188.0 1954.110352 184.0 1954.259888 164.0 1956.50415 156.0 1959.287109 192.0 1963.681885 188.0 1964.011963 196.0 1966.22644 192.0 1967.356323 152.0 1968.354004 152.0 1972.842285 168.0 1977.494873 164.0 1981.063354 204.0 1981.62146 208.0 1982.959473 160.0 1987.579712 156.0 1988.307373 164.0 1989.514526 188.0 1989.843018 152.0 1994.711304 160.0 1995.324707 156.0 1995.440186 144.0 1995.884766 144.0 1996.969727 148.0 1998.464233 144.0 1999.807983 152.0 2000.63208 248.0 END IONS BEGIN IONS PEPMASS=346.122 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=73590-58-6 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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184.0 255.110046 256.0 257.043213 144.0 269.129974 444.0 270.135437 168.0 279.097595 196.0 280.10788 464.0 280.221344 188.0 281.056091 152.0 281.109711 252.0 281.649139 144.0 282.118835 208.0 294.120636 412.0 295.13385 128.0 296.135742 164.0 298.068146 140.0 311.08252 160.0 312.092438 256.0 313.0802 148.0 314.098022 156.0 328.112335 2892.0 329.115601 844.0 329.163422 188.0 330.117401 176.0 331.101074 108.0 345.394928 144.0 346.122925 4776.0 347.126953 580.0 348.120972 524.0 349.120605 104.0 350.290985 140.0 359.522034 144.0 390.955811 180.0 554.90979 148.0 675.466614 160.0 961.973572 196.0 1154.723267 172.0 1189.329102 168.0 1238.022217 180.0 1249.512451 212.0 1294.865479 160.0 1297.387695 184.0 1309.077637 200.0 1315.818359 152.0 1321.203491 200.0 1338.084106 192.0 1340.363892 244.0 1350.526001 180.0 1354.984863 176.0 1356.046631 192.0 1359.977783 208.0 1370.832886 208.0 1385.447388 204.0 1394.210327 144.0 1405.387329 224.0 1407.641602 168.0 1414.459961 168.0 1416.009766 148.0 1427.28125 152.0 1440.88562 180.0 1451.390991 144.0 1452.748535 228.0 1453.408569 212.0 1455.671265 192.0 1457.835571 140.0 1468.768433 176.0 1476.253052 200.0 1489.973022 188.0 1498.620728 164.0 1504.366333 176.0 1504.7677 144.0 1506.644409 156.0 1529.738525 148.0 1549.50415 168.0 1557.90625 208.0 1576.651123 172.0 1584.302368 148.0 1584.841187 140.0 1585.197754 176.0 1589.225708 148.0 1590.400269 140.0 1596.764282 272.0 1602.344238 188.0 1606.154785 156.0 1618.51001 176.0 1624.416626 236.0 1625.443481 156.0 1632.086304 160.0 1648.974731 172.0 1649.419312 208.0 1659.992798 144.0 1662.864624 176.0 1665.665771 160.0 1675.631226 208.0 1678.076172 144.0 1679.160767 140.0 1686.034912 188.0 1687.448975 156.0 1695.716675 160.0 1701.253296 176.0 1702.066162 152.0 1706.97998 176.0 1707.037476 180.0 1707.374634 188.0 1707.901123 200.0 1710.846924 160.0 1715.839355 168.0 1716.276367 140.0 1719.485229 160.0 1720.695435 152.0 1722.523682 168.0 1724.531616 212.0 1727.557983 192.0 1730.214478 148.0 1733.071777 192.0 1736.84375 152.0 1739.050781 140.0 1741.516724 140.0 1743.527344 156.0 1744.533081 160.0 1745.181519 228.0 1750.39856 160.0 1751.098145 152.0 1754.422852 292.0 1759.678711 184.0 1768.933105 148.0 1769.217773 180.0 1772.400391 172.0 1776.877686 176.0 1779.47937 160.0 1780.025146 184.0 1780.403076 144.0 1780.974121 164.0 1792.702026 176.0 1793.123413 176.0 1793.764038 156.0 1799.770752 152.0 1804.240112 144.0 1805.863647 148.0 1809.138306 164.0 1809.375366 172.0 1815.772949 164.0 1816.264771 216.0 1816.493896 252.0 1818.038086 140.0 1832.016235 152.0 1832.271851 168.0 1839.913208 144.0 1840.749878 176.0 1842.031006 148.0 1850.017944 196.0 1854.283569 172.0 1857.078613 148.0 1857.661865 140.0 1858.802979 148.0 1858.871582 144.0 1859.051758 160.0 1861.592773 200.0 1862.640503 200.0 1862.82959 232.0 1864.135498 176.0 1865.605225 144.0 1868.004395 204.0 1869.04541 196.0 1870.092163 200.0 1876.581909 152.0 1878.436035 144.0 1886.000122 140.0 1892.341064 152.0 1895.208008 148.0 1896.759155 168.0 1897.548096 160.0 1898.736084 180.0 1899.213013 196.0 1901.156494 228.0 1901.338745 200.0 1907.844482 208.0 1908.070557 192.0 1908.296509 148.0 1910.496826 172.0 1914.648682 176.0 1915.580688 208.0 1921.569824 160.0 1928.608154 148.0 1928.870483 168.0 1929.622192 156.0 1931.397461 156.0 1932.898071 172.0 1940.645142 140.0 1941.258911 140.0 1941.364136 168.0 1951.217529 148.0 1956.203857 176.0 1956.397583 144.0 1961.198242 156.0 1961.506836 204.0 1963.631714 212.0 1966.63147 240.0 1969.607056 144.0 1971.03833 144.0 1972.620239 184.0 1973.247925 144.0 1974.733521 160.0 1977.865723 180.0 1982.398193 160.0 1987.552124 200.0 1989.33606 204.0 1989.584595 172.0 1992.248779 148.0 1995.741577 140.0 1998.409912 188.0 1999.450928 140.0 2000.581421 188.0 2003.270752 176.0 END IONS BEGIN IONS PEPMASS=396.043 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_C2_D11_BD1_01_15723.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Nc1nc(cs1)C(=NO)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079071 SCANS=994 45.565933 140.0 51.663383 176.0 54.351181 164.0 55.956371 188.0 57.042477 148.0 57.888893 184.0 58.909458 248.0 70.124619 200.0 70.898415 176.0 78.065971 144.0 78.506218 140.0 78.689728 164.0 91.244522 196.0 94.062569 160.0 95.026314 268.0 97.009705 152.0 97.718666 156.0 98.230873 144.0 99.988365 180.0 101.805618 156.0 101.978394 164.0 102.001572 208.0 103.667603 164.0 106.027527 176.0 106.052116 200.0 108.550819 140.0 110.011391 148.0 110.057327 148.0 111.053444 188.0 112.15731 240.0 113.01683 268.0 114.03685 176.0 115.435364 144.0 117.042572 176.0 119.059731 384.0 120.046783 284.0 120.067764 164.0 123.012177 116.0 124.022354 452.0 124.049507 284.0 125.006073 424.0 126.012375 4228.0 127.011734 384.0 127.343269 184.0 127.97905 172.0 128.008453 112.0 128.029205 180.0 128.581543 156.0 130.168472 220.0 132.692032 228.0 132.984924 188.0 135.050171 116.0 136.019791 456.0 137.984787 168.0 138.015427 192.0 138.039337 328.0 138.991928 244.0 139.038864 188.0 142.004837 764.0 142.274994 176.0 142.980942 160.0 143.045212 152.0 144.003738 172.0 144.027618 188.0 144.991821 184.0 145.988098 156.0 147.053864 176.0 148.017517 144.0 150.056061 144.0 150.165802 144.0 150.864136 152.0 151.035309 168.0 151.052429 184.0 152.017456 2496.0 153.023529 440.0 154.003723 148.0 154.026031 228.0 154.076157 208.0 155.016373 168.0 155.063461 328.0 156.026138 204.0 157.002625 216.0 161.035797 380.0 164.015656 188.0 164.034988 168.0 166.030029 1224.0 167.036942 120.0 167.955673 140.0 168.007614 128.0 170.026703 1628.0 171.036636 420.0 171.998367 172.0 172.021133 144.0 172.030121 216.0 173.022095 136.0 174.087631 184.0 179.034576 168.0 180.022476 468.0 180.054321 208.0 181.040161 264.0 181.64151 144.0 182.025742 1004.0 183.033142 1020.0 184.034943 260.0 184.069077 168.0 184.982895 168.0 185.031097 136.0 187.02832 128.0 190.041122 208.0 190.430923 152.0 191.040176 172.0 194.001114 140.0 195.011887 168.0 197.986191 136.0 198.018524 164.0 198.829788 204.0 199.029846 1116.0 199.990784 164.0 200.02713 168.0 200.054016 144.0 200.976868 152.0 201.027649 144.0 202.04483 140.0 204.05275 164.0 207.024277 860.0 209.013611 1064.0 209.980316 152.0 210.020279 752.0 210.985168 240.0 211.027771 1368.0 211.997147 264.0 212.023224 236.0 213.003845 1184.0 213.998825 252.0 214.996918 376.0 216.00737 156.0 219.413879 192.0 221.044266 192.0 222.014633 180.0 224.00502 148.0 225.998566 608.0 227.023621 11684.0 228.027191 836.0 228.248154 188.0 229.022018 792.0 232.049545 140.0 234.969711 124.0 239.912918 156.0 243.000366 1120.0 244.008804 152.0 245.012985 272.0 246.00145 112.0 247.061935 140.0 250.99733 144.0 252.987 228.0 253.028427 156.0 253.960556 148.0 254.001373 124.0 254.976532 164.0 255.992844 204.0 257.052856 168.0 259.063904 156.0 261.018463 188.0 263.949554 140.0 270.672272 172.0 270.995697 2208.0 271.035858 172.0 272.001892 328.0 272.054504 156.0 272.725952 144.0 272.991364 284.0 273.880829 200.0 274.006012 144.0 284.898499 240.0 286.049957 124.0 288.004272 148.0 290.190338 168.0 291.036591 136.0 294.041016 172.0 301.03064 148.0 301.072083 160.0 302.07547 184.0 304.042419 148.0 309.044342 168.0 311.879883 140.0 312.39328 168.0 316.041229 160.0 319.03125 164.0 322.992737 152.0 328.095551 180.0 332.026917 136.0 335.043793 128.0 336.043152 152.0 350.035217 196.0 351.051422 140.0 362.054993 272.0 363.017548 264.0 364.015564 156.0 365.00354 148.0 368.045685 276.0 369.026123 176.0 375.839905 180.0 376.519287 172.0 376.623566 184.0 386.459076 212.0 393.211121 224.0 393.304901 144.0 394.210419 156.0 396.04306 5220.0 396.124329 152.0 396.655182 148.0 396.752533 108.0 397.043335 944.0 398.037598 684.0 399.017212 148.0 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208.0 1502.345215 164.0 1532.768799 156.0 1622.52478 156.0 1645.300171 180.0 1681.97644 188.0 1732.683105 196.0 1968.892578 200.0 1980.646973 264.0 END IONS BEGIN IONS PEPMASS=459.133 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=RALTITREXED [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(Cc1ccc2nc(C)nc(O)c2c1)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079073 SCANS=1057 44.944675 176.0 45.583401 168.0 46.723232 176.0 46.774944 196.0 47.42239 160.0 48.461456 140.0 49.586037 168.0 50.053841 160.0 51.409054 200.0 51.491856 148.0 51.631912 188.0 51.713463 164.0 52.770798 148.0 53.158993 168.0 54.264645 196.0 55.34169 172.0 56.893757 204.0 57.769321 152.0 58.131435 148.0 59.178623 148.0 59.483704 172.0 60.019913 196.0 63.867393 156.0 64.50042 204.0 65.069115 148.0 65.545204 164.0 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1705.36084 152.0 1716.227295 188.0 1774.823242 200.0 1776.508911 140.0 1788.129639 176.0 1795.712158 216.0 1796.935303 172.0 1832.314819 204.0 1842.484253 188.0 1850.454956 152.0 1853.924072 140.0 1867.256592 172.0 1887.963135 172.0 1890.281494 140.0 1918.509155 248.0 1931.257935 144.0 1965.881836 144.0 1987.747803 228.0 1992.00061 196.0 END IONS BEGIN IONS PEPMASS=376.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Haloperidol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079074 SCANS=1154 44.945553 244.0 45.191891 172.0 45.466595 228.0 45.841797 180.0 46.761364 148.0 46.79948 160.0 48.002575 152.0 48.433777 240.0 49.1665 188.0 50.155308 208.0 50.707951 152.0 50.988964 292.0 51.220882 148.0 52.330772 148.0 52.388382 140.0 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1733.189209 172.0 1739.104004 192.0 1763.305542 144.0 1765.437378 148.0 1772.326416 160.0 1818.845825 144.0 1821.928345 280.0 1824.596924 184.0 1825.744751 148.0 1829.667358 144.0 1832.418213 160.0 1832.886841 204.0 1838.292969 172.0 1849.394653 168.0 1897.671021 176.0 1900.508545 196.0 1905.351929 164.0 1912.839355 152.0 1918.247559 140.0 1926.844604 224.0 1927.377563 180.0 1942.94458 160.0 1948.484253 172.0 1952.826782 160.0 1957.17395 152.0 1971.179443 148.0 1973.824341 160.0 1980.249146 212.0 1991.086914 196.0 1992.454834 256.0 1995.414307 160.0 1996.614746 196.0 2000.182495 176.0 2001.152832 168.0 2002.835938 176.0 END IONS BEGIN IONS PEPMASS=229.086 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=501-36-0 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079075 SCANS=1142 48.190304 140.0 55.623405 208.0 57.351089 180.0 59.253712 152.0 62.088985 144.0 62.51944 148.0 67.491493 140.0 67.789413 192.0 71.240753 172.0 71.267632 312.0 71.582176 144.0 73.627586 148.0 79.087524 204.0 82.202713 216.0 83.178223 168.0 91.007088 148.0 91.053101 224.0 92.060097 264.0 92.996277 168.0 107.049576 2592.0 108.05558 368.0 118.949493 164.0 119.049355 876.0 120.056473 240.0 121.026535 316.0 121.064377 164.0 122.069427 172.0 128.062958 172.0 128.938461 168.0 129.07251 228.0 131.045517 148.0 133.066086 348.0 134.994675 164.0 135.044464 3916.0 135.656845 108.0 135.979263 156.0 136.051437 656.0 136.072113 168.0 137.053665 392.0 141.069489 200.0 142.072922 172.0 144.057922 156.0 145.066681 512.0 145.936417 136.0 145.964142 272.0 147.043716 144.0 148.102371 176.0 151.056519 300.0 152.059372 160.0 153.072922 500.0 154.076645 192.0 155.085281 396.0 156.085159 172.0 156.538681 204.0 157.038818 136.0 157.062424 188.0 158.069412 148.0 159.083328 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1818.311279 168.0 1842.476929 144.0 END IONS BEGIN IONS PEPMASS=489.228 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=VARDENAFIL CITRATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCc1nc(C)c2c(O)nc(nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079076 SCANS=1120 44.970028 172.0 45.795959 180.0 46.512596 180.0 47.478596 152.0 47.691406 148.0 51.690563 192.0 52.074772 140.0 53.821308 140.0 53.891415 156.0 55.617428 168.0 55.98019 148.0 56.884747 188.0 56.983864 168.0 57.864662 152.0 58.765945 180.0 58.808674 180.0 58.898762 184.0 59.891178 184.0 60.32478 168.0 61.34156 164.0 62.026226 184.0 62.459606 196.0 63.042961 172.0 63.197922 144.0 64.29438 152.0 64.363022 248.0 64.573967 180.0 64.642754 156.0 66.424706 284.0 74.817314 180.0 75.229332 160.0 75.272491 160.0 75.876343 212.0 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371.187897 144.0 373.921722 116.0 374.218903 100.0 377.127838 492.0 393.43103 172.0 394.20517 152.0 398.246124 152.0 403.122467 144.0 432.738434 136.0 453.734161 140.0 461.196075 2560.0 462.202179 408.0 463.203766 188.0 464.199463 204.0 469.594696 144.0 491.220612 148.0 637.36908 140.0 829.654785 124.0 834.975708 144.0 912.279175 156.0 1161.482544 144.0 1283.838013 140.0 1416.563843 152.0 1507.015015 216.0 1515.40979 144.0 1611.982544 148.0 1693.315796 264.0 1699.111084 160.0 1701.088867 144.0 1746.811157 212.0 1832.731567 200.0 1860.356079 164.0 1887.443481 164.0 1914.5177 164.0 1946.286499 152.0 1951.655151 160.0 1952.490479 144.0 1987.551758 184.0 END IONS BEGIN IONS PEPMASS=412.144 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="L-694,247" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CS(=O)(=O)Nc1ccc(Cc2noc(n2)c3ccc4[nH]cc(CCN)c4c3)cc1 INCHI=N/A INCHIAUX=N/A 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564.153137 100.0 569.441711 140.0 570.875488 120.0 573.164612 116.0 575.410156 144.0 576.9953 96.0 579.964172 140.0 595.681824 140.0 604.82312 144.0 622.146179 132.0 710.795776 172.0 717.057007 124.0 795.419189 128.0 856.430176 104.0 914.592041 148.0 1079.104736 140.0 1196.828369 152.0 1395.755371 152.0 1513.782227 140.0 1559.405884 152.0 1603.028198 152.0 1690.07312 148.0 1755.321899 148.0 1844.071655 188.0 END IONS BEGIN IONS PEPMASS=288.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Zolmitriptan [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079083 SCANS=1010 45.879509 188.0 46.19957 184.0 46.566914 148.0 47.279953 172.0 48.282887 204.0 48.794556 152.0 48.925331 212.0 49.301933 172.0 50.505455 204.0 51.467579 176.0 52.175362 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290.178192 5588.0 290.588531 116.0 290.660156 216.0 290.725647 168.0 290.866516 176.0 290.928711 244.0 291.000092 172.0 291.092316 380.0 291.137634 136.0 291.179047 492.0 291.253021 184.0 291.301331 204.0 291.582916 100.0 292.067535 160.0 292.414032 176.0 292.4935 104.0 294.951263 108.0 301.407166 176.0 309.144318 164.0 461.632721 148.0 467.867004 148.0 840.027466 160.0 914.824219 140.0 1540.437744 148.0 1611.216309 176.0 1638.453003 188.0 1661.834473 160.0 1664.212646 148.0 1690.942383 164.0 1769.46936 140.0 1777.155029 224.0 1782.96582 140.0 1823.558838 224.0 1844.159058 164.0 1849.359375 168.0 1849.479126 216.0 1850.80603 152.0 1870.354004 156.0 1911.759033 164.0 1975.255981 140.0 END IONS BEGIN IONS PEPMASS=358.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BALSALAZIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC(=O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(c2)C(=O)O)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079084 SCANS=1157 45.49881 164.0 56.935833 140.0 66.149277 140.0 71.239067 144.0 77.68663 192.0 87.83963 260.0 98.772163 188.0 103.679817 176.0 108.893303 196.0 113.523148 232.0 114.428322 172.0 116.973747 204.0 118.06765 152.0 119.025063 232.0 123.022499 148.0 126.486824 148.0 127.428703 160.0 128.351517 188.0 129.071823 152.0 129.288986 188.0 130.613998 184.0 139.054367 1120.0 139.079803 180.0 140.048752 268.0 145.255646 140.0 146.024155 312.0 148.022446 140.0 151.125916 196.0 155.604309 192.0 157.454422 152.0 160.090164 176.0 161.334061 164.0 163.179703 160.0 165.034439 140.0 165.07074 436.0 166.055923 196.0 166.083237 156.0 167.059402 428.0 168.046524 156.0 169.934784 172.0 173.073975 152.0 175.585144 228.0 179.374054 224.0 186.444931 148.0 188.655441 188.0 195.053589 452.0 196.046738 140.0 196.75856 156.0 203.876633 180.0 218.804169 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360.099945 260.0 360.134644 184.0 391.089966 164.0 391.842102 160.0 1786.14502 148.0 END IONS BEGIN IONS PEPMASS=313.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_E2_F11_BD2_01_15724.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TIBOLONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079085 SCANS=1912 51.349045 348.0 52.950142 176.0 71.435577 148.0 71.941124 152.0 79.186485 216.0 84.228676 180.0 86.627426 188.0 87.904724 168.0 91.051552 300.0 92.057884 200.0 93.047882 172.0 93.703705 160.0 95.086342 188.0 97.107567 240.0 102.344643 132.0 103.05027 164.0 105.070724 368.0 107.083939 264.0 107.105995 144.0 109.069611 180.0 110.105156 156.0 111.085487 244.0 115.055183 176.0 116.06041 208.0 116.090431 140.0 117.069962 292.0 119.08416 1068.0 120.091217 188.0 121.066269 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156.0 186.126663 156.0 186.151108 148.0 187.109222 328.0 187.140854 336.0 188.157791 208.0 189.125443 156.0 193.099106 236.0 194.067703 176.0 195.11586 332.0 196.124252 200.0 197.09285 140.0 197.132141 292.0 198.958542 160.0 199.110855 184.0 199.148743 392.0 200.111221 144.0 200.156509 220.0 203.141403 148.0 207.118088 284.0 207.1418 124.0 208.126724 140.0 210.155899 208.0 211.112015 244.0 211.147705 268.0 213.126984 252.0 213.159653 160.0 215.144928 156.0 218.115295 176.0 219.118774 168.0 221.134079 408.0 222.144775 344.0 223.145691 144.0 225.129807 216.0 226.129822 144.0 226.16275 172.0 227.180771 408.0 228.109467 164.0 228.185776 372.0 229.157303 172.0 233.135788 124.0 235.146271 268.0 237.162781 124.0 239.141144 132.0 239.177902 212.0 245.189682 308.0 249.164734 560.0 250.16983 112.0 250.911758 200.0 251.180679 400.0 253.163147 120.0 253.194305 252.0 255.166794 152.0 261.674377 216.0 262.178589 164.0 267.168304 248.0 267.20932 332.0 267.407257 208.0 268.492157 152.0 269.752441 236.0 269.915924 148.0 273.933044 156.0 277.19278 2116.0 278.196594 508.0 279.199036 196.0 280.844299 140.0 283.472321 140.0 286.223114 148.0 294.644867 164.0 295.130188 148.0 295.205994 5472.0 296.210693 1232.0 297.210205 164.0 304.451508 184.0 311.255981 148.0 311.290009 172.0 312.266083 172.0 313.215668 2116.0 314.218262 516.0 315.220306 320.0 326.924377 156.0 331.227997 236.0 332.23938 188.0 1711.478394 300.0 1753.578369 192.0 1830.412231 164.0 1838.749512 148.0 1928.666504 176.0 1988.338989 168.0 END IONS BEGIN IONS PEPMASS=419.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COCCO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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1342.809814 152.0 1486.391235 180.0 1504.547607 144.0 1670.782837 180.0 END IONS BEGIN IONS PEPMASS=155.59 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Fluperlapine [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(CC1)C2=Nc3cc(F)ccc3Cc4ccccc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079087 SCANS=1077 45.04607 192.0 45.199818 144.0 45.752186 124.0 45.975201 200.0 46.214378 148.0 46.41349 176.0 46.528816 184.0 46.667397 160.0 47.249775 192.0 47.521046 144.0 47.608898 200.0 48.243515 144.0 48.662487 148.0 48.704964 116.0 48.953098 196.0 49.040871 160.0 49.204079 140.0 49.832932 156.0 50.052795 140.0 50.369675 172.0 50.457291 144.0 50.546398 212.0 50.610096 152.0 50.662498 188.0 51.125378 228.0 51.190865 172.0 51.25354 152.0 51.434662 216.0 51.500343 168.0 52.086182 152.0 52.201157 176.0 52.238552 140.0 52.340736 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148.0 1872.618286 180.0 1873.962036 160.0 1898.883789 160.0 1912.254761 228.0 1937.253784 160.0 1938.121094 176.0 1939.567139 204.0 1961.639282 148.0 1997.858521 228.0 END IONS BEGIN IONS PEPMASS=383.205 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=HTMT [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(CCCCC(=O)Nc1ccc(cc1)C(F)(F)F)NCCc2c[nH]cn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079090 SCANS=1065 46.437897 156.0 47.289452 140.0 47.362022 180.0 48.145985 160.0 49.677094 188.0 51.003059 208.0 54.730316 260.0 56.238014 148.0 59.167809 140.0 64.802773 216.0 67.293633 208.0 75.25856 160.0 75.607735 140.0 79.025398 156.0 80.688354 156.0 82.656075 172.0 83.148987 140.0 89.903305 156.0 94.272926 144.0 95.060883 2652.0 96.063965 188.0 98.849098 144.0 110.076851 364.0 110.092636 176.0 111.078423 208.0 112.087631 1456.0 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1952.65564 296.0 1955.180542 152.0 1962.597656 148.0 1992.166382 176.0 END IONS BEGIN IONS PEPMASS=338.175 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=OLOPATADINE HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CC/C=C\1/c2ccccc2COc3ccc(CC(=O)O)cc13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079092 SCANS=1108 45.000694 164.0 46.306465 140.0 46.345749 140.0 46.802132 228.0 47.514221 168.0 47.554016 152.0 47.592453 192.0 48.027328 204.0 48.133625 180.0 48.587578 160.0 48.743084 144.0 48.764988 168.0 48.848747 172.0 49.050659 228.0 49.195927 148.0 49.431942 156.0 49.510338 184.0 49.622437 152.0 50.1045 152.0 50.196117 176.0 50.43895 164.0 50.637035 144.0 51.062817 156.0 51.279228 148.0 51.623287 160.0 51.98428 168.0 52.727386 176.0 53.058865 192.0 53.333221 164.0 53.410114 168.0 53.501965 184.0 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1917.383057 168.0 1921.175903 168.0 1927.383423 160.0 1932.428467 144.0 1934.257446 144.0 1935.255493 196.0 1942.073364 192.0 1945.987183 156.0 1949.043701 184.0 1950.221313 208.0 1954.178467 168.0 1964.275635 224.0 1968.369385 180.0 1972.910767 156.0 1974.290039 144.0 1979.812256 208.0 1980.591553 180.0 1985.324341 172.0 1987.613037 184.0 1995.749146 196.0 1997.919189 180.0 1998.817871 152.0 END IONS BEGIN IONS PEPMASS=417.178 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Brucine [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc2N3[C@H]4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCO[C@H]5CC3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079093 SCANS=2065 44.959324 208.0 89.614899 164.0 131.422577 156.0 135.965149 148.0 139.607285 212.0 171.101501 156.0 182.111099 180.0 183.103806 320.0 184.044662 192.0 184.079758 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192.0 359.837341 108.0 359.852753 212.0 359.935577 228.0 359.951538 376.0 359.999603 564.0 360.009552 556.0 360.026306 272.0 360.097687 660.0 360.174896 238016.0 360.3125 272.0 360.356201 156.0 360.425079 144.0 360.524139 856.0 360.581024 352.0 360.633514 276.0 360.752075 712.0 360.797791 11728.0 360.842468 368.0 360.881714 572.0 360.941071 352.0 360.981842 192.0 361.049377 216.0 361.104858 336.0 361.177155 127772.0 361.297211 104.0 361.358551 120.0 361.421753 208.0 361.455414 408.0 361.548431 156.0 361.697357 176.0 361.742462 200.0 361.802216 476.0 361.893097 124.0 361.967224 164.0 361.99942 108.0 362.034393 108.0 362.075409 268.0 362.178223 14632.0 362.31427 224.0 362.396637 232.0 363.003998 236.0 363.066345 148.0 363.119751 240.0 363.178497 1148.0 363.220032 204.0 363.264465 328.0 363.300995 240.0 363.326355 312.0 363.386658 348.0 363.454041 316.0 363.538635 384.0 363.607788 236.0 363.673279 204.0 363.805267 124.0 363.968872 120.0 363.997498 136.0 364.25174 136.0 364.302002 136.0 364.442383 152.0 364.544983 128.0 364.576233 176.0 364.710754 140.0 364.96109 144.0 365.112152 128.0 365.206604 96.0 365.439484 124.0 365.691284 100.0 371.334595 184.0 371.418762 140.0 371.688416 120.0 372.127808 124.0 373.504669 148.0 375.027008 108.0 375.304199 132.0 375.830292 100.0 376.00769 100.0 376.632996 100.0 377.40744 148.0 377.527313 148.0 398.178131 156.0 401.192902 336.0 404.03952 100.0 413.38443 144.0 431.448425 108.0 562.822937 140.0 562.929626 108.0 583.203674 188.0 585.65271 196.0 600.64502 144.0 644.412231 156.0 707.144104 144.0 710.201172 140.0 747.868958 168.0 905.174438 156.0 1219.893799 140.0 1264.951538 160.0 1294.247925 224.0 1330.913452 200.0 1547.794556 168.0 1663.511719 196.0 1695.599609 164.0 1710.28479 152.0 1726.356323 208.0 1736.683838 160.0 1739.322388 216.0 1748.772827 204.0 1769.156738 144.0 1841.088989 148.0 1847.456665 168.0 1848.115479 140.0 1850.118164 188.0 1877.553711 168.0 1880.590576 164.0 1888.46167 152.0 1895.55188 208.0 1918.078857 180.0 1921.907349 172.0 1926.953979 192.0 1927.119995 224.0 1932.068359 204.0 1952.259521 160.0 1974.660034 140.0 1982.335449 164.0 1990.994873 124.0 1999.706299 176.0 END IONS BEGIN IONS PEPMASS=180.59 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ENROFLOXACIN [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN1CCN(CC1)c2cc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079095 SCANS=1036 47.279877 156.0 48.951706 172.0 54.450916 176.0 59.083637 156.0 68.064835 256.0 73.100449 152.0 74.027382 176.0 80.63652 192.0 86.83503 144.0 88.62838 192.0 90.248985 188.0 90.513885 196.0 92.773552 232.0 97.975029 212.0 98.096619 176.0 98.558434 176.0 101.007767 148.0 112.062294 232.0 116.047562 164.0 119.083839 184.0 122.959145 164.0 129.957169 176.0 131.059906 152.0 134.91806 144.0 135.049591 132.0 136.055145 640.0 137.055634 152.0 137.989227 144.0 139.978943 168.0 141.957123 660.0 143.06163 200.0 147.076828 140.0 148.061462 224.0 155.057983 188.0 156.663391 188.0 157.57193 156.0 158.039017 296.0 158.096573 168.0 159.051468 160.0 159.969009 160.0 160.047089 228.0 160.57872 192.0 161.026703 112.0 162.029953 168.0 162.085388 148.0 163.068863 864.0 163.937851 148.0 164.070404 260.0 166.052094 188.0 166.085434 144.0 166.57338 208.0 170.568054 232.0 170.726654 220.0 171.546204 172.0 171.584946 19192.0 171.625015 164.0 172.086182 4440.0 172.183456 168.0 172.250427 100.0 172.386032 96.0 172.58638 484.0 172.609406 252.0 173.090881 184.0 174.057068 156.0 175.027481 132.0 175.068848 208.0 175.745667 152.0 176.036011 176.0 176.070343 236.0 177.040909 144.0 178.974045 144.0 179.069916 192.0 179.136505 260.0 179.381653 216.0 179.594086 96.0 179.85112 176.0 179.992615 160.0 180.098679 240.0 180.245361 140.0 180.369308 208.0 180.492279 172.0 180.538742 160.0 180.590454 40108.0 180.664047 200.0 180.715988 192.0 180.781647 108.0 180.846878 116.0 180.883362 252.0 181.061066 216.0 181.091782 9816.0 181.348419 192.0 181.451126 160.0 181.592987 1612.0 181.632385 124.0 181.923691 128.0 182.07869 208.0 182.486069 100.0 182.729202 228.0 182.976608 112.0 183.05603 144.0 183.49617 108.0 183.59613 132.0 186.952744 104.0 187.078262 144.0 187.145248 152.0 188.018616 148.0 188.073196 240.0 189.873474 196.0 190.049042 172.0 190.59819 196.0 192.094131 272.0 192.59549 144.0 193.018326 192.0 200.029602 148.0 203.061356 704.0 204.063782 100.0 211.045532 208.0 213.0569 224.0 214.092377 308.0 215.030106 104.0 216.031204 280.0 217.036545 208.0 229.051331 188.0 230.55687 144.0 231.057571 4108.0 232.059174 440.0 233.064819 132.0 243.058029 324.0 245.063385 156.0 248.044815 140.0 249.065018 180.0 255.04921 144.0 259.089172 160.0 269.893066 168.0 270.135071 252.0 271.076141 456.0 272.081085 364.0 272.112305 132.0 273.0979 164.0 274.097137 384.0 279.98114 188.0 290.454376 168.0 300.112549 168.0 301.54834 212.0 302.049713 212.0 302.130859 8592.0 303.134949 2268.0 304.134644 432.0 306.145142 188.0 312.132507 292.0 320.138794 164.0 332.140411 276.0 455.966339 172.0 1151.335815 172.0 END IONS BEGIN IONS PEPMASS=322.228 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Rimcazole [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H]1CN(CCCn2c3ccccc3c4ccccc24)C[C@@H](C)N1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079096 SCANS=1109 44.991005 124.0 45.33147 192.0 45.477264 232.0 45.653263 224.0 45.665367 152.0 46.501701 160.0 47.412754 144.0 47.49913 176.0 47.860577 168.0 48.651417 148.0 49.590195 140.0 50.84119 160.0 51.226505 228.0 52.01442 164.0 53.259121 140.0 55.189243 168.0 57.790451 148.0 59.095921 156.0 59.108162 148.0 61.894573 240.0 63.129852 156.0 63.278591 228.0 63.690903 208.0 64.005791 160.0 64.142807 168.0 66.780373 156.0 66.925201 152.0 68.860291 156.0 70.26796 248.0 70.853111 180.0 71.149956 168.0 71.243996 184.0 72.390015 124.0 73.208458 164.0 73.245422 148.0 73.490707 156.0 74.051414 172.0 74.258797 184.0 74.5644 152.0 74.612526 148.0 75.907494 140.0 76.13829 148.0 76.508652 172.0 76.583534 204.0 76.661926 188.0 76.803146 148.0 77.374573 152.0 77.563766 160.0 78.000847 152.0 78.880447 184.0 78.917572 244.0 80.21534 152.0 80.84761 176.0 81.008751 164.0 81.829468 144.0 82.677849 148.0 83.100052 148.0 84.046188 168.0 84.077209 152.0 85.851219 232.0 85.89917 192.0 86.546005 188.0 86.851784 180.0 87.463104 180.0 89.355057 232.0 90.495018 160.0 91.947311 164.0 93.347702 204.0 95.430206 188.0 96.079353 332.0 96.592514 160.0 97.811066 160.0 98.045441 160.0 98.096497 452.0 98.21106 208.0 98.530846 172.0 101.741272 188.0 102.223656 196.0 103.19548 204.0 104.811539 152.0 105.861488 160.0 107.198799 172.0 107.943993 152.0 108.113625 208.0 108.903526 212.0 110.095825 148.0 110.20134 352.0 110.5317 220.0 111.085762 140.0 111.515251 160.0 112.100212 2388.0 112.136131 188.0 112.708015 144.0 113.104904 128.0 113.582367 160.0 114.111145 152.0 114.69017 140.0 114.965294 188.0 117.240646 160.0 118.43541 156.0 119.055687 184.0 119.422981 140.0 119.505646 192.0 121.178085 200.0 121.318344 156.0 121.349037 376.0 121.594719 180.0 122.756889 156.0 124.318047 204.0 124.437912 172.0 124.926834 176.0 125.109314 152.0 125.452377 168.0 125.876289 156.0 126.146629 164.0 126.672493 140.0 127.12365 10196.0 127.245003 204.0 127.595947 144.0 128.020081 196.0 128.125931 896.0 129.039978 204.0 129.137009 344.0 129.159836 140.0 129.209595 176.0 129.345383 204.0 129.775803 156.0 129.875595 188.0 129.989029 188.0 130.009445 192.0 130.147919 140.0 130.465988 152.0 130.732101 168.0 132.279556 164.0 132.414642 244.0 133.100311 168.0 134.992157 208.0 136.772598 160.0 137.356476 156.0 138.131989 148.0 138.703339 188.0 138.930801 168.0 138.99649 144.0 139.052811 140.0 139.12323 148.0 140.13298 436.0 141.03125 172.0 141.135254 172.0 143.647537 164.0 144.579773 160.0 145.37059 168.0 145.947083 208.0 146.840485 152.0 147.040741 252.0 148.115311 152.0 149.179504 148.0 149.734268 140.0 149.909683 144.0 150.047501 148.0 150.253464 176.0 151.055466 340.0 151.561447 144.0 151.885117 164.0 152.061813 1800.0 152.422775 156.0 152.476837 200.0 153.071152 620.0 153.137909 364.0 153.593674 184.0 153.727875 180.0 154.007111 188.0 154.067184 140.0 154.553192 152.0 154.981537 220.0 155.047241 280.0 155.088409 160.0 155.155289 7284.0 156.159149 1140.0 156.240295 240.0 156.43689 148.0 157.159836 148.0 158.885956 180.0 159.013931 200.0 159.455948 144.0 163.248108 144.0 165.232529 244.0 165.744598 224.0 166.067612 140.0 167.071365 392.0 167.594604 172.0 168.081909 340.0 168.699203 204.0 169.058716 148.0 169.594818 188.0 170.087631 160.0 170.929672 156.0 171.502625 172.0 171.672073 148.0 171.771194 160.0 171.812927 168.0 173.012451 204.0 173.19838 148.0 174.160995 176.0 174.308121 144.0 175.479401 156.0 175.941086 148.0 176.927505 160.0 176.966888 140.0 179.01944 144.0 179.07019 420.0 179.152618 268.0 179.33847 160.0 179.405441 124.0 179.446671 212.0 179.627106 180.0 179.771179 148.0 179.874207 176.0 179.923874 192.0 179.952148 156.0 180.000977 196.0 180.082275 98948.0 180.19603 220.0 180.402527 116.0 180.446075 104.0 180.482544 108.0 180.523209 112.0 180.637833 128.0 181.049011 180.0 181.084427 12100.0 182.040939 108.0 182.092407 812.0 182.222595 176.0 182.275269 96.0 182.323303 152.0 182.371613 116.0 182.452316 176.0 182.474564 132.0 182.493896 156.0 182.613663 152.0 183.101944 256.0 183.527679 96.0 183.631729 176.0 183.925827 244.0 184.006805 192.0 184.113449 672.0 184.59314 148.0 185.114563 288.0 185.474579 196.0 187.724121 144.0 188.975143 152.0 191.14827 164.0 192.093262 196.0 192.753113 144.0 193.035065 164.0 193.089355 528.0 193.821182 144.0 194.098282 264.0 194.262009 160.0 195.103439 160.0 195.654266 224.0 196.080444 212.0 197.08783 156.0 198.669662 144.0 198.910995 180.0 199.287308 144.0 200.319794 156.0 202.647675 148.0 202.854553 248.0 204.912064 176.0 205.087906 280.0 206.096786 360.0 206.324768 148.0 206.47345 176.0 207.104492 132.0 207.601776 368.0 208.009186 156.0 208.111969 6712.0 208.199661 176.0 208.359528 172.0 209.116043 1280.0 209.156082 176.0 210.121277 256.0 210.415833 260.0 213.039627 164.0 214.110001 176.0 214.16243 148.0 214.999176 152.0 216.346619 152.0 216.955963 144.0 217.123093 164.0 217.252151 264.0 217.516251 156.0 217.654236 164.0 218.895111 140.0 220.117432 176.0 221.858551 200.0 222.130707 140.0 222.704239 184.0 226.737991 200.0 229.606079 196.0 231.867447 156.0 232.574127 148.0 233.960266 148.0 234.618286 160.0 235.918777 144.0 236.141983 144.0 237.143158 184.0 237.25351 144.0 239.693878 168.0 240.551254 152.0 241.23703 176.0 241.663818 176.0 242.692108 140.0 243.011581 140.0 243.157425 192.0 247.462296 144.0 248.505997 228.0 249.252304 156.0 250.080353 152.0 250.889893 172.0 253.161667 216.0 254.474396 164.0 254.51886 140.0 254.817413 184.0 257.132385 160.0 259.089294 176.0 259.579681 160.0 261.642395 196.0 262.144867 156.0 262.860748 148.0 263.141235 120.0 264.0625 152.0 265.171082 1068.0 265.318848 200.0 266.081238 204.0 266.173859 484.0 268.818604 208.0 270.413391 168.0 272.130371 212.0 272.413544 204.0 274.371582 152.0 275.242615 156.0 275.354889 168.0 275.830658 152.0 276.330017 200.0 277.966827 140.0 278.33197 176.0 278.720581 172.0 279.174255 176.0 285.072937 140.0 285.163666 200.0 286.071869 264.0 287.77774 260.0 288.08844 144.0 291.863983 176.0 298.535461 236.0 300.426361 184.0 300.578186 160.0 301.320496 204.0 302.243652 264.0 306.061798 184.0 306.198792 312.0 310.804993 256.0 310.829559 224.0 310.906738 172.0 313.798157 144.0 313.946228 168.0 316.157684 156.0 316.320496 148.0 317.940247 148.0 319.450317 140.0 319.791901 144.0 320.217285 680.0 320.391357 148.0 320.50412 148.0 320.752136 224.0 320.873322 144.0 320.985321 144.0 321.090302 148.0 321.138367 224.0 321.206146 156.0 321.247925 216.0 321.349792 140.0 321.431213 220.0 321.509705 96.0 321.566132 164.0 321.609131 160.0 321.686829 128.0 321.711884 264.0 321.829529 332.0 321.908295 276.0 321.997925 196.0 322.048401 328.0 322.127014 248.0 322.230743 201432.0 322.362549 136.0 322.508606 132.0 322.534149 276.0 322.564484 132.0 322.607758 200.0 322.620789 224.0 322.66571 220.0 322.721161 160.0 322.749481 332.0 322.781158 160.0 322.818054 2120.0 322.864136 240.0 322.918152 176.0 323.008636 272.0 323.127899 196.0 323.232941 46832.0 323.334808 180.0 323.399933 176.0 323.453491 116.0 323.506958 268.0 323.667725 192.0 323.821503 112.0 323.891144 128.0 323.934998 116.0 324.105347 112.0 324.1521 448.0 324.236023 6360.0 324.426788 108.0 324.936737 212.0 325.022919 188.0 325.070831 184.0 325.152283 236.0 325.233765 348.0 325.370453 144.0 325.434448 280.0 325.473938 172.0 325.51297 160.0 325.599487 124.0 325.735962 124.0 326.123901 332.0 326.203156 120.0 326.411285 136.0 326.871521 120.0 327.034027 112.0 327.528107 140.0 328.095245 140.0 328.268311 144.0 372.138062 168.0 625.396423 140.0 959.86908 204.0 1091.622192 156.0 1113.509888 164.0 1252.010498 156.0 1299.301636 192.0 1299.760864 160.0 1439.970703 176.0 1506.875244 156.0 1509.12439 180.0 1516.19165 164.0 1516.842773 160.0 1522.716309 156.0 1531.832153 148.0 1535.940186 188.0 1556.161743 172.0 1571.525269 144.0 1608.276123 144.0 1610.535767 208.0 1625.153564 172.0 1632.704468 164.0 1659.30249 188.0 1734.363403 172.0 1746.486084 152.0 1786.949951 212.0 1790.729492 152.0 1815.084839 196.0 1831.239868 152.0 1831.760376 204.0 1838.162231 160.0 1840.569336 200.0 1850.11084 204.0 1884.970459 200.0 1885.143311 220.0 1885.540894 164.0 1901.155273 144.0 1908.930054 164.0 1920.016968 136.0 1938.15332 136.0 1955.058472 224.0 1958.632935 256.0 1959.355347 192.0 1976.236084 148.0 END IONS BEGIN IONS PEPMASS=161.618 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Rimcazole [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H]1CN(CCCn2c3ccccc3c4ccccc24)C[C@@H](C)N1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079097 SCANS=1113 45.470551 144.0 46.165714 168.0 47.1049 180.0 47.512848 152.0 48.028709 172.0 48.469727 160.0 48.795902 212.0 49.024178 176.0 49.172009 156.0 49.220867 236.0 49.780994 156.0 50.591724 164.0 51.511806 184.0 53.021465 160.0 54.343796 168.0 55.198112 184.0 56.17688 244.0 56.626797 156.0 57.123627 208.0 57.426388 188.0 59.103569 140.0 61.022366 172.0 62.385647 160.0 62.747738 144.0 62.889713 160.0 63.253262 176.0 63.802139 140.0 63.857601 148.0 65.168633 180.0 65.231316 168.0 65.635414 140.0 66.576355 204.0 66.876366 196.0 67.749977 188.0 69.981293 144.0 70.159561 180.0 70.329544 204.0 71.605644 216.0 72.51799 184.0 73.376434 140.0 73.93499 152.0 75.419281 152.0 75.654533 192.0 75.865875 196.0 75.883217 176.0 76.327705 144.0 77.357071 164.0 77.374573 164.0 77.553253 216.0 77.804092 152.0 77.983269 144.0 78.004356 208.0 78.331657 184.0 78.66317 180.0 78.898125 144.0 79.041389 156.0 79.064392 152.0 80.27774 148.0 81.419495 176.0 82.379517 184.0 82.489746 244.0 84.25798 180.0 84.387741 144.0 85.972977 184.0 86.092964 144.0 86.723854 192.0 87.133759 196.0 88.188904 156.0 88.338257 196.0 89.165138 212.0 89.496216 192.0 89.537643 220.0 89.861862 172.0 90.430656 168.0 90.543701 588.0 91.05442 200.0 91.54126 152.0 91.619347 184.0 92.134239 188.0 93.428482 196.0 93.871475 160.0 94.454735 152.0 94.516647 216.0 94.834244 156.0 95.323303 212.0 95.517715 168.0 95.611107 260.0 96.081047 180.0 97.080193 152.0 97.266579 156.0 98.097359 248.0 98.592102 196.0 98.93824 172.0 99.098663 388.0 99.70388 184.0 99.934509 200.0 100.110207 856.0 100.556274 164.0 100.923843 156.0 101.116753 176.0 101.532593 160.0 101.936096 204.0 102.915039 200.0 103.254524 148.0 103.985909 144.0 104.026505 148.0 104.587524 148.0 104.876755 164.0 106.54245 192.0 106.922844 152.0 106.937248 156.0 107.547333 168.0 108.710312 308.0 109.325562 156.0 109.973717 180.0 110.096893 180.0 111.240089 184.0 111.990753 160.0 112.112526 2232.0 113.037125 100.0 113.10743 584.0 113.121452 664.0 113.839165 148.0 113.909256 140.0 113.964493 164.0 114.126076 172.0 115.054939 148.0 115.09124 192.0 115.123734 2280.0 115.441673 180.0 115.959755 192.0 116.045502 140.0 116.125168 132.0 117.096298 156.0 117.559807 168.0 119.073441 208.0 119.362091 160.0 119.574097 196.0 121.246017 176.0 121.307388 172.0 123.480629 208.0 123.57354 220.0 123.611153 164.0 125.111259 268.0 125.30529 156.0 125.664246 176.0 125.878525 160.0 125.903084 228.0 125.965622 256.0 126.468727 220.0 126.690414 176.0 127.049095 152.0 127.122192 1196.0 127.665787 228.0 128.129242 288.0 128.958603 216.0 130.984833 160.0 131.267426 196.0 132.083084 388.0 132.494812 144.0 132.563553 196.0 133.089355 2580.0 133.589264 436.0 133.718979 144.0 133.852219 200.0 134.087204 168.0 135.086975 140.0 136.631989 148.0 137.036469 132.0 137.498795 140.0 138.131271 352.0 138.818207 164.0 139.055847 1392.0 139.089813 932.0 139.196014 224.0 139.564911 144.0 139.960205 144.0 140.05043 916.0 140.098511 348.0 140.601715 380.0 140.712341 164.0 141.058746 168.0 141.113983 164.0 141.14328 192.0 141.96167 148.0 142.902283 140.0 143.216507 156.0 143.3396 192.0 144.476883 248.0 144.915009 152.0 146.794662 144.0 147.480301 184.0 148.051285 204.0 148.480225 172.0 148.565125 228.0 149.298645 196.0 150.046173 176.0 150.324234 180.0 151.053665 408.0 152.062927 3152.0 152.685806 172.0 153.069931 1652.0 153.104263 920.0 153.141113 276.0 153.201981 164.0 153.584778 148.0 153.603882 480.0 154.001907 212.0 154.069489 288.0 154.098114 148.0 154.577927 184.0 155.067429 188.0 155.155838 3504.0 155.237366 212.0 155.313736 164.0 156.157028 456.0 157.049866 152.0 157.167755 204.0 157.982468 160.0 158.705383 180.0 158.988831 176.0 160.610474 1472.0 160.818527 140.0 160.992722 144.0 161.114258 156.0 161.313599 164.0 161.466278 180.0 161.528534 144.0 161.546249 188.0 161.593384 168.0 161.618576 45984.0 161.677444 192.0 161.719772 228.0 161.928085 164.0 162.033813 248.0 162.076355 124.0 162.118713 10564.0 162.177719 124.0 162.284271 116.0 162.476715 100.0 162.621033 1072.0 163.058868 128.0 163.124207 260.0 163.585373 472.0 163.659714 156.0 163.728256 160.0 163.756561 96.0 163.852463 164.0 164.054153 200.0 164.088364 152.0 165.064377 336.0 165.258453 148.0 165.287537 136.0 165.847107 220.0 166.065918 5488.0 166.283127 140.0 166.337021 140.0 166.439713 148.0 166.72673 208.0 166.902847 180.0 166.981934 184.0 167.029022 224.0 167.074448 100324.0 167.142517 152.0 167.25943 200.0 167.333862 104.0 167.456192 128.0 167.497391 544.0 167.622986 176.0 167.947052 184.0 168.078918 16612.0 168.226456 128.0 168.534119 136.0 169.081757 1560.0 169.177322 116.0 169.225891 136.0 169.248306 148.0 169.290405 108.0 169.342957 152.0 169.420975 212.0 169.483963 124.0 170.027939 160.0 170.088425 172.0 170.349213 136.0 170.518799 152.0 172.509857 96.0 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196.0 270.890442 188.0 270.903381 244.0 270.958618 176.0 271.00293 108.0 271.056244 212.0 271.085297 184.0 271.138489 388.0 271.183777 276.0 271.247314 164.0 272.059937 120.0 272.257355 100.0 272.735168 184.0 273.184387 104.0 278.095886 148.0 280.980927 140.0 284.976898 112.0 286.142151 148.0 477.310974 164.0 517.42395 180.0 536.068726 96.0 579.263916 192.0 710.700256 124.0 905.443359 144.0 1049.212402 148.0 1253.220337 140.0 1276.244995 200.0 1287.760986 164.0 1340.091553 180.0 1355.054565 212.0 1356.329712 148.0 1361.729858 172.0 1427.0979 160.0 1447.37207 180.0 1461.474854 160.0 1510.963013 168.0 1527.439819 172.0 1531.106934 128.0 1552.087524 200.0 1552.80896 200.0 1629.663696 144.0 1630.0896 200.0 1633.55481 164.0 1649.642334 164.0 1661.335815 224.0 1677.102783 192.0 1678.513184 184.0 1680.258545 164.0 1681.033691 168.0 1685.238892 208.0 1692.306396 184.0 1697.459351 192.0 1698.714233 216.0 1701.512573 180.0 1703.697144 200.0 1708.432251 192.0 1708.958862 176.0 1709.765259 152.0 1716.578003 160.0 1721.165894 144.0 1723.296875 172.0 1726.834839 156.0 1743.75647 200.0 1746.749756 180.0 1770.235718 176.0 1775.674561 152.0 1777.016724 164.0 1779.778076 140.0 1783.42395 172.0 1787.612183 156.0 1788.546387 148.0 1792.327637 232.0 1795.42981 212.0 1799.446289 140.0 1805.876953 180.0 1812.700439 148.0 1817.016113 148.0 1821.175659 208.0 1826.181763 180.0 1845.75354 152.0 1852.463379 252.0 1861.734985 200.0 1862.688354 248.0 1868.078125 176.0 1869.4375 220.0 1885.13208 200.0 1887.543823 192.0 1891.160034 164.0 1891.514893 144.0 1891.731323 184.0 1896.694702 160.0 1904.312744 168.0 1914.801636 244.0 1915.106445 168.0 1917.119019 204.0 1917.493652 168.0 1926.131592 184.0 1926.79541 156.0 1938.467407 180.0 1953.067383 176.0 1964.306885 180.0 1973.049438 164.0 1980.863525 144.0 1992.61792 164.0 1994.821899 204.0 1997.302734 196.0 1997.97876 212.0 1998.254639 180.0 1998.441406 140.0 2000.728638 184.0 2001.503296 140.0 END IONS BEGIN IONS PEPMASS=299.15 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003432_G2_H11_BD3_01_15725.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=N-benzyl-3-[2-(pyridine-4-carbonyl)hydrazinyl]propanamide [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079099 SCANS=1032 48.605579 176.0 51.384712 184.0 53.464081 176.0 56.12315 204.0 60.508781 196.0 61.472473 140.0 65.094704 148.0 67.70079 144.0 68.691879 176.0 70.212868 180.0 72.128639 168.0 75.618279 232.0 82.612656 164.0 86.571869 152.0 88.125069 184.0 91.054489 1524.0 91.928162 172.0 92.057968 244.0 93.048767 140.0 99.658104 140.0 101.759018 164.0 103.632988 212.0 105.047104 340.0 105.073845 180.0 106.029533 1252.0 106.070389 152.0 107.034996 340.0 107.062759 168.0 108.08123 892.0 110.740967 180.0 111.84539 224.0 115.050591 164.0 115.683357 140.0 118.875427 188.0 119.721054 208.0 120.410202 144.0 120.906479 164.0 121.040131 4068.0 121.305107 144.0 122.043465 708.0 122.069847 272.0 123.056335 2188.0 124.036285 172.0 124.066238 180.0 124.231422 160.0 124.413399 184.0 125.078056 148.0 126.479828 176.0 126.670158 188.0 127.57 148.0 129.078323 184.0 132.056183 1208.0 132.996902 156.0 133.056595 288.0 135.091507 188.0 137.059921 584.0 137.732178 192.0 137.832626 200.0 138.066544 8204.0 139.067841 228.0 139.409668 160.0 140.075394 168.0 143.588211 168.0 144.110992 168.0 144.706528 188.0 148.276474 180.0 149.865707 152.0 149.982681 144.0 150.06665 9572.0 150.257172 164.0 151.069672 936.0 151.509964 256.0 156.658401 216.0 157.09964 144.0 162.091141 3672.0 163.095749 432.0 164.045029 160.0 164.080688 432.0 165.097366 172.0 174.066483 244.0 176.072983 164.0 176.120087 600.0 177.099167 308.0 177.123001 164.0 177.931824 148.0 178.130981 172.0 179.128922 180.0 187.841263 148.0 190.061584 424.0 191.930405 220.0 191.98555 176.0 192.037949 148.0 192.07724 12344.0 193.079254 1720.0 197.386765 156.0 198.079788 96.0 199.101059 340.0 201.047073 140.0 201.080933 184.0 205.995972 176.0 206.233139 156.0 208.094009 160.0 212.894257 152.0 220.573654 172.0 221.64621 264.0 222.105835 188.0 223.102768 212.0 225.21196 144.0 228.111725 1624.0 229.116684 172.0 230.133972 200.0 235.527466 192.0 239.247101 184.0 239.675201 196.0 239.823135 164.0 240.114212 2420.0 241.001968 144.0 241.116898 328.0 269.500854 204.0 271.192688 176.0 279.229004 144.0 281.139282 1152.0 282.131592 524.0 283.128723 144.0 283.180603 160.0 293.788025 204.0 296.215118 164.0 296.657166 164.0 297.027496 176.0 297.238434 132.0 297.583435 172.0 298.019623 140.0 298.148071 132.0 299.151215 43860.0 299.246124 100.0 299.282166 168.0 299.631622 144.0 300.153015 5624.0 300.233002 160.0 300.404144 168.0 300.624542 176.0 300.871399 112.0 301.152191 680.0 301.244995 136.0 302.130859 156.0 302.253418 172.0 316.534912 100.0 384.547546 148.0 1112.845093 248.0 1270.088745 160.0 1286.126709 212.0 1376.968872 140.0 1386.290161 196.0 1417.723511 192.0 1438.233154 148.0 1451.608887 140.0 1466.113159 156.0 1591.176025 148.0 1611.453247 180.0 1620.285889 144.0 1662.221191 156.0 1675.563721 160.0 1724.810181 192.0 1725.405396 208.0 1753.37854 188.0 1760.594849 212.0 1779.58606 256.0 1811.27832 180.0 1820.403931 168.0 1823.793701 188.0 1828.820557 140.0 1835.874756 176.0 1851.094116 192.0 1856.612915 152.0 1867.184692 148.0 1888.487671 180.0 1890.001587 164.0 1892.407715 172.0 1903.957886 208.0 1916.9198 160.0 1940.256714 144.0 1941.589478 156.0 1948.400146 240.0 1965.428589 148.0 1976.429321 168.0 2003.2323 140.0 END IONS BEGIN IONS PEPMASS=308.222 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079100 SCANS=1091 48.284042 148.0 49.050476 168.0 49.557777 144.0 50.207211 148.0 50.277748 160.0 50.426041 164.0 50.656677 164.0 50.831066 140.0 50.988697 220.0 51.230587 156.0 51.277611 140.0 51.487331 160.0 51.826355 184.0 53.786022 156.0 53.879482 256.0 55.860863 164.0 56.947548 164.0 57.243816 204.0 57.522739 228.0 57.871967 188.0 59.991062 188.0 60.276592 172.0 62.080814 148.0 62.719128 152.0 64.110687 164.0 64.728584 164.0 65.216599 160.0 65.432503 188.0 66.536377 180.0 67.890686 176.0 67.966141 144.0 68.511993 200.0 68.685074 192.0 69.165916 180.0 70.429626 220.0 70.667007 144.0 70.772453 160.0 71.292458 164.0 73.594551 168.0 74.165932 152.0 74.476494 164.0 76.065086 216.0 76.483994 160.0 76.581505 208.0 76.684296 172.0 77.393547 168.0 77.770454 200.0 78.444145 212.0 78.563148 136.0 78.67347 188.0 78.952644 180.0 80.108116 212.0 81.144646 148.0 81.570114 240.0 81.933617 168.0 82.831436 140.0 84.120697 176.0 84.133476 168.0 85.184624 144.0 85.976341 160.0 86.527168 168.0 87.003624 204.0 88.641228 216.0 89.416817 184.0 90.585587 156.0 90.693588 144.0 90.746666 160.0 91.055977 300.0 92.03096 252.0 92.061508 164.0 92.145554 236.0 92.355835 160.0 92.761772 164.0 93.05529 144.0 93.069038 148.0 93.272369 184.0 93.730408 172.0 94.073708 156.0 94.903679 184.0 95.049149 196.0 95.359863 164.0 95.416237 216.0 95.998421 156.0 96.269669 152.0 97.608063 168.0 98.097565 2664.0 99.078476 164.0 100.079468 148.0 100.807526 200.0 101.49411 148.0 101.945763 140.0 101.981934 196.0 102.569679 172.0 102.688637 140.0 103.049019 152.0 103.066139 204.0 103.353256 164.0 104.699112 268.0 105.070381 1144.0 105.114967 168.0 105.617546 172.0 107.048714 432.0 107.090248 292.0 107.582024 180.0 108.693436 160.0 108.78891 148.0 109.125465 144.0 110.09549 244.0 110.49572 156.0 110.7155 236.0 111.103271 160.0 111.212387 144.0 111.470695 220.0 111.893471 180.0 111.946983 220.0 112.749855 176.0 113.084015 192.0 113.601028 140.0 113.6343 180.0 113.651947 140.0 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138.27887 148.0 138.855209 164.0 139.355209 176.0 139.463303 204.0 141.06929 476.0 141.477783 196.0 142.060501 172.0 142.077774 440.0 143.086029 524.0 143.726135 144.0 143.757156 176.0 143.857407 248.0 144.058777 812.0 144.089676 136.0 144.390228 164.0 144.883316 184.0 145.066025 800.0 145.097778 148.0 145.199707 148.0 145.444443 224.0 145.50206 144.0 145.939316 164.0 146.072083 160.0 146.408554 144.0 147.082825 804.0 147.368591 160.0 148.07666 432.0 148.931107 156.0 149.055008 140.0 149.091263 200.0 149.836014 144.0 150.062668 172.0 150.309021 204.0 150.919662 196.0 151.076355 652.0 151.254822 160.0 151.656525 168.0 151.683487 160.0 151.835495 176.0 151.864929 216.0 152.009674 140.0 152.061203 148.0 152.141434 164.0 152.260071 140.0 153.081436 140.0 154.503128 140.0 155.085037 164.0 155.107346 152.0 155.489304 152.0 155.715225 172.0 156.087723 112.0 156.401459 152.0 156.869751 212.0 157.067322 312.0 157.100266 176.0 158.074661 248.0 158.103043 376.0 159.081024 2576.0 159.117706 396.0 159.918121 176.0 160.085846 692.0 160.149765 208.0 160.426941 144.0 160.792679 188.0 161.035049 160.0 161.064896 236.0 161.095947 2624.0 161.482407 160.0 161.836685 168.0 162.098236 544.0 162.206558 324.0 163.080765 176.0 163.11145 616.0 163.771759 144.0 164.090302 172.0 164.148941 144.0 164.802383 320.0 165.092957 308.0 168.014221 156.0 168.063232 148.0 169.075302 116.0 169.099014 240.0 169.967621 188.0 170.073318 148.0 170.255753 140.0 170.544144 152.0 171.080505 652.0 171.11644 156.0 171.611465 144.0 172.087967 444.0 173.103439 188.0 173.381134 140.0 174.091843 256.0 174.373169 196.0 175.076401 280.0 175.112518 904.0 176.069809 144.0 176.107986 664.0 177.090805 3488.0 178.096008 432.0 178.829742 180.0 179.485092 148.0 179.919983 184.0 180.002747 252.0 180.087509 168.0 180.700363 148.0 182.045914 144.0 182.096939 160.0 183.077744 296.0 183.101883 176.0 183.728149 148.0 183.782104 176.0 184.054718 156.0 184.088821 224.0 184.211365 216.0 184.754715 148.0 185.096237 492.0 185.136368 148.0 185.656677 144.0 186.552673 204.0 186.949326 192.0 187.082397 148.0 187.113739 284.0 188.10524 152.0 189.033295 180.0 189.0896 632.0 189.119461 156.0 189.22348 144.0 189.757736 196.0 190.064926 180.0 190.100525 168.0 191.095276 144.0 191.497177 176.0 192.094086 172.0 192.655685 184.0 192.675018 152.0 193.45488 164.0 194.117691 200.0 195.113831 276.0 195.252502 156.0 195.706436 204.0 196.07135 208.0 196.12709 140.0 196.525879 164.0 197.106644 144.0 197.391769 232.0 197.519409 184.0 197.548386 168.0 198.109528 212.0 199.132065 160.0 199.410202 144.0 199.879837 220.0 200.138794 164.0 200.866714 152.0 201.124527 152.0 202.122131 368.0 203.106445 240.0 203.435837 132.0 204.110031 140.0 205.121353 396.0 205.475784 164.0 206.11795 148.0 206.449799 180.0 207.108246 176.0 207.14389 116.0 207.480576 152.0 208.9366 192.0 210.088943 184.0 210.198578 164.0 210.351532 228.0 211.085373 148.0 211.125854 152.0 211.641647 128.0 211.945053 196.0 212.126999 716.0 212.493042 156.0 212.809402 148.0 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END IONS BEGIN IONS PEPMASS=160.044 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DEXBROMPHENIRAMINE MALEATE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CC[C@@H](c1ccc(Br)cc1)c2ccccn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079103 SCANS=1063 45.247814 168.0 45.28397 152.0 45.720303 168.0 45.941277 148.0 46.344166 204.0 46.401093 156.0 46.964073 224.0 47.293365 140.0 47.853458 184.0 48.383617 164.0 48.56237 180.0 48.934792 180.0 49.025333 180.0 49.148045 220.0 49.269512 164.0 49.625 192.0 51.048347 196.0 51.360245 184.0 51.770432 144.0 51.916603 236.0 52.152058 188.0 52.291573 164.0 52.565384 196.0 52.770493 160.0 54.659439 148.0 54.929047 176.0 57.346195 148.0 57.965813 140.0 57.994606 236.0 58.014313 176.0 58.229778 140.0 58.378712 160.0 58.403469 144.0 58.506519 140.0 58.588757 176.0 58.759506 168.0 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1913.175293 148.0 1917.72229 180.0 1923.915405 148.0 1925.329956 148.0 1927.461426 200.0 1932.077759 168.0 1933.311523 140.0 1944.608154 240.0 1960.473511 156.0 1963.329834 200.0 1964.873413 156.0 1967.750488 284.0 1970.806519 148.0 1971.478027 168.0 1975.686768 220.0 1977.651123 200.0 1983.49707 196.0 1984.436768 148.0 1986.795898 172.0 1996.219604 156.0 END IONS BEGIN IONS PEPMASS=598.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ZAFIRLUKAST [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079104 SCANS=2818 69.763039 200.0 130.038376 156.0 141.543976 212.0 144.626999 248.0 146.061874 176.0 146.08493 248.0 148.091797 140.0 155.603378 160.0 158.96405 176.0 159.091415 504.0 160.095291 116.0 162.054474 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601.64801 252.0 601.785828 156.0 601.861145 148.0 602.1427 104.0 602.201721 448.0 602.310974 132.0 602.691772 148.0 602.909607 136.0 603.069458 140.0 603.209778 120.0 603.683105 204.0 603.864258 100.0 603.939758 160.0 604.326233 140.0 604.441284 148.0 604.526672 108.0 605.064148 148.0 605.207275 152.0 607.817932 96.0 620.184021 136.0 632.162354 136.0 751.370056 148.0 795.547363 156.0 1313.106689 180.0 1638.984131 172.0 END IONS BEGIN IONS PEPMASS=576.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ZAFIRLUKAST [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079105 SCANS=2834 45.550915 184.0 46.233154 140.0 46.356388 140.0 50.352062 188.0 50.693481 184.0 51.089619 156.0 51.365978 148.0 51.992664 152.0 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1854.565674 148.0 1921.961426 164.0 1948.209351 156.0 1968.546265 144.0 1969.146729 144.0 1988.039062 200.0 END IONS BEGIN IONS PEPMASS=271.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Doxylamine M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCOC(C)(c1ccccc1)c2ccccn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079106 SCANS=993 45.131477 176.0 45.266624 144.0 45.442055 168.0 45.767483 168.0 45.864479 200.0 45.946739 212.0 46.260265 144.0 46.327976 140.0 46.374046 200.0 46.494755 256.0 46.528687 172.0 46.752968 156.0 46.872803 220.0 47.103371 160.0 47.158028 152.0 48.322792 184.0 48.781612 176.0 48.947395 168.0 49.125793 148.0 49.208134 164.0 49.398193 164.0 49.511566 144.0 49.532578 168.0 49.685379 152.0 49.860897 148.0 50.077564 184.0 50.649609 164.0 50.78001 156.0 51.690342 148.0 52.005047 216.0 52.209644 156.0 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200.0 1990.144653 200.0 1992.862549 172.0 1994.657715 160.0 2000.688965 152.0 2001.917603 164.0 2003.378296 172.0 END IONS BEGIN IONS PEPMASS=467.183 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LOTEPREDNOL ETABONATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)OCCl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079107 SCANS=2127 47.192226 212.0 47.30167 160.0 49.58865 148.0 70.309471 204.0 70.56337 252.0 74.455948 152.0 87.585739 164.0 92.298538 168.0 108.086403 140.0 113.4972 156.0 115.70237 148.0 117.027046 184.0 117.067955 172.0 119.090088 148.0 121.063873 300.0 129.071259 380.0 131.085693 180.0 133.104523 140.0 135.081161 324.0 141.066284 168.0 142.07605 308.0 143.039886 144.0 143.080353 148.0 144.079605 212.0 145.067123 184.0 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152.0 1981.495239 236.0 1988.145386 152.0 1988.358398 168.0 1993.900146 144.0 1994.18457 160.0 1996.45166 140.0 2000.793701 180.0 2002.823975 188.0 END IONS BEGIN IONS PEPMASS=263.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Oc1[nH]c2ccccc2c1C3=Nc4ccccc4C3=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079110 SCANS=1685 50.039566 164.0 50.08181 148.0 52.021442 160.0 53.274937 220.0 59.857067 148.0 62.984261 160.0 63.935558 172.0 66.233177 204.0 69.376343 144.0 69.942795 220.0 71.851532 176.0 77.556526 160.0 77.724884 144.0 80.232925 140.0 82.186096 144.0 83.619514 200.0 85.755089 140.0 85.991173 200.0 87.747856 168.0 92.158997 228.0 107.169624 176.0 114.049156 184.0 116.059486 228.0 117.055031 176.0 117.270462 224.0 117.673851 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249.074432 168.0 250.048141 156.0 250.07016 184.0 253.050095 204.0 255.159882 156.0 255.547897 144.0 259.69754 152.0 261.030304 168.0 261.139984 160.0 262.018433 240.0 262.075928 824.0 262.130493 164.0 262.572357 108.0 262.68573 228.0 262.990509 180.0 263.022583 228.0 263.082947 58168.0 263.294037 100.0 263.372589 124.0 263.433075 116.0 263.711731 188.0 263.904572 244.0 263.938812 236.0 264.085999 8220.0 264.415222 224.0 264.964813 180.0 265.086945 1120.0 265.727386 132.0 265.796997 120.0 265.849304 148.0 266.097504 172.0 266.130585 108.0 337.055542 256.0 1062.461792 140.0 1551.920288 144.0 1559.487915 184.0 1943.39209 196.0 1994.845215 156.0 END IONS BEGIN IONS PEPMASS=296.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=SUMATRIPTAN SUCCINATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A 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119.646591 228.0 119.742401 184.0 119.792496 168.0 119.927063 164.0 119.979912 152.0 120.054047 264.0 120.212158 100.0 120.291862 208.0 120.435974 184.0 120.903847 184.0 121.030457 948.0 121.065544 1296.0 121.497643 160.0 121.969772 172.0 122.024727 220.0 122.071991 504.0 122.172073 316.0 122.264488 184.0 122.519905 152.0 122.663139 156.0 122.890289 184.0 122.949867 172.0 123.045319 388.0 123.080948 2736.0 123.11544 180.0 123.420387 144.0 123.570786 236.0 123.727921 268.0 123.814278 148.0 124.084167 204.0 124.179573 252.0 124.277565 140.0 124.313065 168.0 124.377426 188.0 124.488434 276.0 124.532852 236.0 124.641708 272.0 124.715042 152.0 124.741714 144.0 124.761726 148.0 124.77729 176.0 124.80619 224.0 124.939636 184.0 125.344849 176.0 125.523178 220.0 125.770813 188.0 125.786438 232.0 125.871277 176.0 126.016457 204.0 126.069817 164.0 126.450272 220.0 126.508942 132.0 126.7033 164.0 126.757492 128.0 126.819824 176.0 126.908676 164.0 127.38752 140.0 127.531326 148.0 127.74044 184.0 127.902451 212.0 127.958733 144.0 128.066818 160.0 128.18396 176.0 128.213257 148.0 128.316956 276.0 129.313126 148.0 129.727631 196.0 129.786575 180.0 130.244995 156.0 130.329056 144.0 130.392685 176.0 130.524536 148.0 130.57457 184.0 130.71788 200.0 130.863556 144.0 130.920486 172.0 131.050323 176.0 131.095886 176.0 131.479019 168.0 131.568039 216.0 131.711899 176.0 131.878082 224.0 132.029587 176.0 132.082184 224.0 132.132523 152.0 132.17897 148.0 132.842682 176.0 133.005615 140.0 133.027328 160.0 133.159439 168.0 133.283493 180.0 133.423691 224.0 133.660583 140.0 133.775665 164.0 133.94606 144.0 133.987534 192.0 134.022095 232.0 134.040527 152.0 134.145081 152.0 134.889832 152.0 135.044022 5140.0 135.225159 168.0 135.927399 160.0 135.997025 188.0 136.024872 140.0 136.052429 21636.0 136.115417 216.0 136.20134 188.0 136.386597 148.0 136.683121 192.0 136.704788 140.0 137.055695 1864.0 137.125046 168.0 137.229935 164.0 137.631256 228.0 137.79007 200.0 137.848145 136.0 138.015167 144.0 138.065369 212.0 138.114227 132.0 139.077835 536.0 139.218628 180.0 139.287003 148.0 139.357468 196.0 139.484375 148.0 139.503189 140.0 139.527267 164.0 139.667786 164.0 139.990219 152.0 140.044785 140.0 140.101486 220.0 140.270584 184.0 140.493256 160.0 140.65979 156.0 140.902817 140.0 141.014084 160.0 141.226868 204.0 141.411423 140.0 141.842499 208.0 141.870941 200.0 142.070145 196.0 142.340714 164.0 142.383469 212.0 142.704254 156.0 142.835052 184.0 143.392197 156.0 143.413651 156.0 143.530457 168.0 144.086578 164.0 144.124802 228.0 144.371017 148.0 144.433853 176.0 144.497787 148.0 144.696426 184.0 145.6409 140.0 145.677277 172.0 145.728027 160.0 145.82692 100.0 145.874313 164.0 146.006561 152.0 146.051987 140.0 146.230301 160.0 146.606415 164.0 146.673477 232.0 146.929092 168.0 147.003891 168.0 147.040497 160.0 147.523178 168.0 147.71904 184.0 148.00705 164.0 148.050415 292.0 148.118454 168.0 149.023026 132.0 149.061447 832.0 149.32962 144.0 149.862732 220.0 149.962646 188.0 150.032654 192.0 150.061569 176.0 150.157684 156.0 150.491989 248.0 150.51886 176.0 150.626312 180.0 150.741135 168.0 150.807632 172.0 151.039398 5716.0 151.076721 1980.0 151.147049 176.0 151.303696 216.0 151.461227 160.0 152.041245 772.0 152.078629 396.0 152.181396 168.0 152.323837 168.0 152.513046 168.0 152.817978 164.0 153.046051 144.0 153.091599 3088.0 153.34494 140.0 153.404099 156.0 153.431229 212.0 153.511139 160.0 153.633438 288.0 153.660583 164.0 153.717331 144.0 154.093307 260.0 154.173569 180.0 154.248322 176.0 154.401611 176.0 154.465927 272.0 154.593781 184.0 155.079987 164.0 155.146912 304.0 155.62822 172.0 155.985962 164.0 156.100327 144.0 156.555725 208.0 156.635422 232.0 156.769958 144.0 156.961899 168.0 157.049728 148.0 157.580902 204.0 157.800842 164.0 158.181091 168.0 158.216141 148.0 158.358871 172.0 158.544266 144.0 158.619446 168.0 158.709702 160.0 158.812378 208.0 158.857574 112.0 158.970581 180.0 159.03331 192.0 159.455261 160.0 159.744965 148.0 159.81485 168.0 160.033829 196.0 160.172333 140.0 160.599762 188.0 160.87587 192.0 160.936462 148.0 160.959198 212.0 160.999603 172.0 161.042526 172.0 161.071838 132.0 161.419083 144.0 161.489899 208.0 161.732788 200.0 162.051865 152.0 162.163361 156.0 162.447357 148.0 162.960175 156.0 163.055374 308.0 163.092316 152.0 163.127899 140.0 163.458527 192.0 163.892639 216.0 163.911789 144.0 164.039215 148.0 164.059601 172.0 164.358383 160.0 164.53479 164.0 164.753738 200.0 164.933136 256.0 165.055435 5020.0 165.262512 204.0 165.286774 124.0 165.63414 144.0 165.889404 224.0 165.907898 244.0 165.933533 168.0 165.982071 156.0 166.002518 144.0 166.06369 164052.0 166.131622 220.0 166.149445 192.0 166.219437 112.0 166.272125 180.0 166.295227 148.0 166.362152 232.0 166.411209 112.0 166.442871 188.0 166.485214 176.0 166.531006 168.0 166.569962 208.0 166.813522 148.0 166.853195 148.0 166.914352 192.0 167.06636 14848.0 167.097778 336.0 167.149826 172.0 167.276443 216.0 167.604172 188.0 167.640259 160.0 167.816772 220.0 167.920532 100.0 168.06781 996.0 168.1297 232.0 168.197571 132.0 168.243805 192.0 168.273697 168.0 168.309433 340.0 168.346863 152.0 168.392075 124.0 168.476608 164.0 168.713333 160.0 168.945312 140.0 169.034683 172.0 169.068329 168.0 169.085861 400.0 169.117493 208.0 169.2547 160.0 169.306915 244.0 169.420456 188.0 169.578522 208.0 169.806671 168.0 170.055405 580.0 170.101074 104.0 170.577835 200.0 170.853485 224.0 171.05368 120.0 171.49144 140.0 171.57843 140.0 171.77565 188.0 171.934814 148.0 172.080994 160.0 172.151489 256.0 172.29776 180.0 172.381439 144.0 172.846817 144.0 173.255249 148.0 173.315506 176.0 173.493729 160.0 173.611725 184.0 173.887177 176.0 174.257431 232.0 174.29422 180.0 174.320496 152.0 174.507187 144.0 175.125519 144.0 175.178207 144.0 175.302032 160.0 175.519836 172.0 175.779327 144.0 175.85585 156.0 176.503082 148.0 176.725266 164.0 177.976303 192.0 178.064545 124.0 178.202072 168.0 178.33493 180.0 178.529007 196.0 178.622101 140.0 178.824326 176.0 179.071259 240.0 179.111877 176.0 179.623657 140.0 179.670929 256.0 179.729034 128.0 179.802429 140.0 179.882492 140.0 179.901184 168.0 179.972748 108.0 180.002258 100.0 180.058716 168.0 180.084351 148.0 180.106125 144.0 180.144882 264.0 180.35907 144.0 180.424408 140.0 180.484055 168.0 180.553802 156.0 180.598221 432.0 180.641068 160.0 180.737701 320.0 180.769028 132.0 180.791412 440.0 180.830658 196.0 180.860489 464.0 180.896667 104.0 180.946365 296.0 180.959259 268.0 180.998077 372.0 181.020569 268.0 181.053665 516.0 181.087936 295048.0 181.1875 112.0 181.261246 196.0 181.303055 160.0 181.324097 284.0 181.332077 404.0 181.40625 228.0 181.434692 232.0 181.477692 176.0 181.500366 588.0 181.52803 7400.0 181.561264 232.0 181.655228 204.0 181.757278 124.0 181.817978 220.0 181.857315 168.0 181.924133 144.0 182.017212 156.0 182.053345 296.0 182.090378 60448.0 182.158386 184.0 182.194778 300.0 182.242813 140.0 182.280685 128.0 182.344635 120.0 182.383316 140.0 182.424057 240.0 182.445389 172.0 182.479218 200.0 182.560074 224.0 182.600296 268.0 182.699829 144.0 182.745651 132.0 183.061325 20860.0 183.091568 4312.0 183.134109 152.0 183.177612 176.0 183.186066 176.0 183.229828 112.0 183.297989 140.0 183.3423 140.0 183.358856 248.0 183.380966 112.0 183.431778 260.0 183.483429 180.0 183.522995 264.0 183.591385 124.0 183.645172 136.0 183.672729 124.0 183.969986 132.0 184.064697 2404.0 184.093658 392.0 184.123428 132.0 184.288223 204.0 184.400803 184.0 184.45845 116.0 184.499893 172.0 184.99733 104.0 185.064911 460.0 185.145096 120.0 185.286926 108.0 185.405899 124.0 185.462112 116.0 186.040207 212.0 186.332428 196.0 186.359604 172.0 186.571594 168.0 186.743927 148.0 187.46434 164.0 188.044006 596.0 188.075241 172.0 188.124374 208.0 188.301865 160.0 189.141251 184.0 189.353333 216.0 189.610855 96.0 189.861816 200.0 190.627716 232.0 191.086899 192.0 192.097946 172.0 194.095123 272.0 195.686829 152.0 196.102081 180.0 197.14006 176.0 197.948486 140.0 199.095428 164.0 199.291321 168.0 199.854401 216.0 199.924744 148.0 200.16684 176.0 200.471069 164.0 201.006836 212.0 201.051132 6156.0 201.179001 176.0 202.057114 1504.0 202.267303 140.0 202.32959 180.0 202.384064 232.0 202.56871 108.0 202.659393 148.0 202.691025 288.0 202.738297 324.0 202.81778 212.0 202.904694 108.0 202.945801 176.0 202.996811 148.0 203.068268 210260.0 203.151276 284.0 203.183594 140.0 203.221115 184.0 203.243866 116.0 203.271286 216.0 203.344131 252.0 203.405014 120.0 203.437561 248.0 203.473114 220.0 203.507065 112.0 203.533066 352.0 203.703857 144.0 203.743378 200.0 203.998108 248.0 204.026917 124.0 204.070572 30176.0 204.199692 288.0 204.266907 204.0 204.284912 172.0 204.342148 120.0 205.072617 1048.0 205.121292 104.0 205.16011 112.0 205.204269 128.0 205.271896 136.0 205.374863 156.0 205.404709 156.0 205.443085 172.0 205.546234 144.0 205.580566 120.0 205.610657 132.0 205.74321 212.0 206.081589 212.0 206.177078 124.0 206.504013 168.0 207.12355 184.0 208.106995 176.0 209.210785 104.0 211.069031 356.0 212.075058 168.0 214.470352 140.0 215.042007 232.0 217.750198 160.0 220.088364 144.0 220.634933 196.0 221.093399 152.0 221.11412 232.0 222.114197 352.0 222.851807 180.0 224.134598 148.0 225.877701 164.0 227.300766 200.0 232.039215 212.0 234.275955 188.0 234.983231 144.0 235.141006 308.0 243.935974 148.0 247.273407 164.0 251.163147 188.0 260.920624 152.0 264.06134 224.0 264.489655 192.0 265.029236 372.0 265.155701 9980.0 265.204712 164.0 265.781494 144.0 266.122894 212.0 266.160461 1568.0 266.700531 172.0 267.025665 168.0 267.138489 152.0 267.161163 372.0 267.682343 96.0 268.139404 224.0 268.174957 216.0 269.134033 240.0 273.484283 152.0 275.403229 148.0 280.778076 100.0 281.707855 140.0 282.152313 172.0 284.954102 196.0 285.046143 184.0 287.13562 360.0 287.300629 184.0 288.139893 244.0 290.490631 180.0 291.166077 152.0 297.28717 180.0 297.997955 148.0 301.170654 148.0 303.073334 168.0 304.065094 152.0 305.061951 144.0 305.225372 152.0 309.394714 168.0 316.453644 168.0 325.011566 156.0 331.034882 144.0 333.018646 156.0 334.225555 180.0 340.164429 144.0 347.404602 144.0 351.08313 164.0 352.303619 164.0 361.795624 216.0 365.52652 176.0 368.806274 140.0 369.705048 156.0 371.1185 192.0 375.236237 156.0 376.868835 164.0 380.327057 160.0 384.011627 148.0 384.835022 156.0 386.237976 196.0 394.531311 160.0 394.796234 144.0 395.888428 180.0 396.308319 148.0 397.859039 164.0 406.969879 144.0 407.28714 176.0 409.378448 148.0 410.656006 184.0 419.275391 192.0 419.695251 156.0 420.315247 148.0 424.503937 152.0 425.845917 160.0 429.669983 168.0 430.066132 152.0 431.193665 152.0 431.846893 172.0 436.479126 160.0 438.210632 140.0 438.42569 104.0 439.419708 160.0 440.185791 168.0 445.137238 148.0 445.355621 140.0 445.771545 200.0 447.538177 176.0 448.987732 140.0 449.223175 3444.0 449.291443 388.0 449.676575 136.0 450.173584 152.0 450.227234 1036.0 451.223663 288.0 451.267944 148.0 451.441315 144.0 454.290436 140.0 455.161804 152.0 460.758362 168.0 461.156921 116.0 461.502014 160.0 462.460236 148.0 462.858368 168.0 463.200989 180.0 463.320953 196.0 465.229309 156.0 465.550476 120.0 465.705933 148.0 466.00824 96.0 466.638428 192.0 467.225464 152.0 467.318329 96.0 467.373291 112.0 467.552704 160.0 467.926727 140.0 468.055634 216.0 468.137299 172.0 468.211029 104.0 468.26059 196.0 468.340302 176.0 468.396118 208.0 468.42868 112.0 468.52774 288.0 468.593201 124.0 468.892975 208.0 468.94516 100.0 468.982361 272.0 469.041718 216.0 469.07785 264.0 469.132233 264.0 469.231995 147888.0 469.339874 160.0 469.37149 200.0 469.531982 128.0 469.638519 416.0 469.726349 132.0 469.803101 196.0 469.85965 132.0 469.897064 200.0 469.944092 832.0 470.000671 304.0 470.04071 176.0 470.10672 288.0 470.234406 65360.0 470.344757 200.0 470.546722 184.0 470.624725 120.0 470.694885 168.0 470.733643 184.0 470.889923 136.0 470.941925 232.0 471.084442 268.0 471.235352 7860.0 471.35376 124.0 471.636902 100.0 471.740845 136.0 471.860413 148.0 471.920807 128.0 472.155182 260.0 472.239777 588.0 472.312134 280.0 472.366882 240.0 472.44577 96.0 472.526031 100.0 472.618958 100.0 472.659302 108.0 472.7146 224.0 472.828522 272.0 472.9133 144.0 472.988617 184.0 473.118896 156.0 473.195648 108.0 473.240021 212.0 473.283081 116.0 473.47345 160.0 473.56311 140.0 473.950958 120.0 474.062622 100.0 474.167908 200.0 474.938904 96.0 475.193756 96.0 476.249176 204.0 491.492981 160.0 503.500885 152.0 599.828491 144.0 639.800293 144.0 763.997803 196.0 844.511108 156.0 1036.829468 188.0 1123.983154 196.0 1147.505737 160.0 1173.582031 160.0 1253.033447 152.0 1255.980103 240.0 1261.516113 176.0 1275.388062 164.0 1294.500977 208.0 1316.029297 176.0 1325.22937 164.0 1331.315186 168.0 1337.189331 296.0 1358.23938 156.0 1401.376465 140.0 1423.547119 204.0 1437.375122 200.0 1445.505737 232.0 1447.754028 160.0 1449.882812 264.0 1457.615479 152.0 1466.199341 168.0 1467.58667 180.0 1480.584717 236.0 1489.450928 160.0 1490.480347 180.0 1490.872314 176.0 1490.979858 144.0 1507.958252 184.0 1516.88269 160.0 1539.9375 200.0 1550.805054 140.0 1557.859253 204.0 1557.969238 180.0 1570.800537 184.0 1574.691772 216.0 1582.512573 204.0 1582.829224 152.0 1588.908447 168.0 1594.315674 140.0 1595.889526 140.0 1617.59729 144.0 1618.237671 156.0 1618.549927 180.0 1621.594116 148.0 1622.700317 232.0 1633.509644 220.0 1640.15271 208.0 1652.524536 184.0 1652.953369 176.0 1658.979126 160.0 1659.092651 184.0 1663.497559 200.0 1665.356934 180.0 1674.53125 220.0 1675.386597 168.0 1681.648926 192.0 1684.612915 156.0 1686.386108 156.0 1687.342407 140.0 1690.123291 184.0 1700.555298 224.0 1700.826172 184.0 1706.848022 152.0 1708.443604 148.0 1711.241821 220.0 1712.872314 160.0 1715.84729 176.0 1717.042847 148.0 1722.366455 216.0 1724.398804 148.0 1728.335327 204.0 1735.325806 148.0 1738.8927 140.0 1741.657593 160.0 1746.653076 204.0 1746.973999 164.0 1751.51416 144.0 1755.623047 172.0 1755.914917 168.0 1761.891479 208.0 1768.43042 164.0 1768.606201 156.0 1768.756836 164.0 1770.589111 176.0 1772.575928 188.0 1776.11377 200.0 1778.773682 192.0 1782.368164 176.0 1784.150024 172.0 1786.627563 236.0 1788.330566 160.0 1789.786987 208.0 1789.879639 160.0 1790.822754 144.0 1792.111694 160.0 1793.316772 144.0 1796.701172 172.0 1802.980225 176.0 1806.725952 196.0 1807.047363 172.0 1807.580444 160.0 1807.69043 144.0 1808.731445 168.0 1810.958252 252.0 1812.491699 184.0 1813.152588 228.0 1817.384033 220.0 1826.29541 176.0 1830.610229 180.0 1830.865723 160.0 1831.83667 172.0 1833.412964 160.0 1836.192139 160.0 1839.391724 164.0 1840.817505 160.0 1841.552002 160.0 1841.623779 120.0 1843.209351 180.0 1845.118896 196.0 1847.090698 164.0 1848.570801 140.0 1853.802979 152.0 1853.928955 124.0 1857.463867 168.0 1867.066162 168.0 1868.149902 160.0 1871.015625 188.0 1871.144775 208.0 1877.452026 160.0 1879.988281 176.0 1886.40564 148.0 1892.660645 184.0 1897.165771 204.0 1901.641602 224.0 1904.78479 144.0 1908.038818 176.0 1915.571045 148.0 1921.734619 188.0 1924.056152 148.0 1924.20459 148.0 1924.658569 176.0 1930.504395 200.0 1932.48999 148.0 1933.365112 204.0 1934.222778 144.0 1936.166504 164.0 1937.007324 188.0 1937.611694 156.0 1939.793823 192.0 1940.039307 192.0 1940.161987 148.0 1946.119141 196.0 1951.003906 216.0 1953.061523 224.0 1954.244141 168.0 1955.199585 152.0 1959.866577 176.0 1960.862427 184.0 1961.444092 224.0 1962.863525 148.0 1965.430298 164.0 1965.90686 156.0 1967.151245 180.0 1970.948853 188.0 1972.734131 148.0 1973.697876 148.0 1973.830444 188.0 1977.080688 164.0 1977.926636 148.0 1978.776489 148.0 1979.130615 168.0 1980.033813 144.0 1980.414673 188.0 1981.03479 140.0 1982.921997 144.0 1983.655396 216.0 1985.490234 156.0 1986.903442 156.0 1987.790649 144.0 1988.615967 164.0 1991.563721 160.0 1991.927856 140.0 1997.616943 176.0 1999.004883 208.0 1999.298584 140.0 1999.82373 180.0 2001.702148 140.0 2002.459106 184.0 2002.931152 168.0 END IONS BEGIN IONS PEPMASS=256.004 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=anagrelide hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079114 SCANS=1103 45.253208 148.0 46.421471 228.0 46.608795 220.0 46.648209 152.0 46.725723 184.0 46.744774 184.0 47.078758 216.0 47.409821 196.0 47.918232 160.0 48.455673 232.0 48.505562 180.0 48.565186 156.0 48.84716 164.0 49.926262 272.0 50.588692 180.0 50.833889 144.0 50.994366 156.0 51.338898 164.0 51.437344 232.0 51.533028 168.0 51.744701 152.0 51.840668 208.0 52.337681 240.0 52.575531 148.0 53.44062 144.0 55.537033 140.0 55.915901 224.0 56.302032 200.0 56.538239 144.0 57.834103 152.0 58.015877 148.0 58.099285 188.0 58.246536 172.0 58.524841 140.0 58.666531 228.0 58.849606 220.0 58.964172 108.0 59.225803 140.0 59.250313 200.0 59.564793 164.0 59.943268 144.0 60.790684 144.0 60.921104 144.0 60.972378 164.0 61.045444 176.0 62.159229 212.0 63.074261 228.0 63.579506 292.0 64.129791 184.0 64.472931 196.0 65.113754 148.0 65.925713 160.0 66.066376 180.0 66.39357 152.0 66.432495 160.0 67.342407 152.0 67.61544 148.0 68.13195 212.0 68.83194 196.0 69.048424 180.0 70.668663 152.0 71.022133 228.0 71.728348 148.0 72.11657 204.0 72.228165 164.0 72.33815 184.0 73.302849 152.0 73.580872 212.0 73.998032 188.0 74.081947 164.0 74.861717 148.0 75.158203 144.0 75.737343 172.0 75.749466 160.0 75.877708 176.0 76.50312 156.0 76.553612 176.0 76.703445 184.0 77.162575 260.0 77.882805 172.0 78.055031 196.0 78.59066 176.0 78.754677 184.0 78.892502 212.0 78.973846 176.0 80.66127 156.0 80.949318 156.0 81.085472 204.0 81.449692 176.0 82.182404 240.0 82.71553 228.0 83.084435 160.0 83.108788 156.0 83.427155 164.0 84.281387 200.0 84.411171 160.0 84.720482 172.0 86.886681 148.0 86.929359 148.0 88.169624 196.0 88.337898 164.0 88.74054 232.0 90.006836 168.0 90.057823 144.0 90.328117 212.0 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180.024063 212.0 180.079208 208.0 180.360687 148.0 180.628082 160.0 181.372467 212.0 181.697922 164.0 181.755966 176.0 182.03244 192.0 182.051239 168.0 182.096481 7960.0 182.435455 196.0 182.715134 196.0 183.101334 1672.0 183.143143 144.0 183.509644 148.0 183.970123 192.0 184.107178 188.0 184.454498 184.0 185.176926 140.0 185.987732 1720.0 186.128784 172.0 186.419098 224.0 186.975128 140.0 187.984131 972.0 188.050735 172.0 188.132629 224.0 188.720016 276.0 188.829391 176.0 189.095886 168.0 190.051147 140.0 190.490402 144.0 190.701981 140.0 191.031937 152.0 191.315384 156.0 191.990051 116.0 192.608673 172.0 192.713638 148.0 192.854584 160.0 193.094666 148.0 193.366241 204.0 193.496353 148.0 194.577576 164.0 195.085968 188.0 195.544922 172.0 195.895752 172.0 196.132599 152.0 196.970062 120.0 197.047913 200.0 197.237946 192.0 197.302231 248.0 197.702209 164.0 198.220276 184.0 198.539841 184.0 198.758804 136.0 198.781097 156.0 198.822418 312.0 198.894928 164.0 198.91861 144.0 198.983582 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144.0 228.48613 96.0 229.012283 4036.0 229.089737 188.0 229.267502 180.0 229.50885 176.0 229.933151 188.0 229.974014 184.0 230.006912 19348.0 230.458435 160.0 230.531937 160.0 230.667755 196.0 231.009567 976.0 231.039886 300.0 232.007309 160.0 232.840363 168.0 233.019577 148.0 233.521149 172.0 233.931915 160.0 234.202927 140.0 235.370941 160.0 236.909332 168.0 237.10849 180.0 237.22496 192.0 238.701736 144.0 240.000107 112.0 240.028885 200.0 241.764954 216.0 242.688034 160.0 243.156433 152.0 246.015182 212.0 246.244888 152.0 246.769867 152.0 248.483017 172.0 250.189514 196.0 251.999786 156.0 253.290497 160.0 253.613693 184.0 254.119965 160.0 254.172836 128.0 254.374954 216.0 254.571808 144.0 255.070618 140.0 255.12326 164.0 255.18187 140.0 255.293167 188.0 255.52536 188.0 255.601181 212.0 255.699371 140.0 255.757202 136.0 255.830994 112.0 255.883942 172.0 255.908447 160.0 255.945923 464.0 256.005676 146800.0 256.224396 112.0 256.277283 228.0 256.363647 104.0 256.42511 108.0 256.449738 192.0 256.488525 228.0 256.529327 244.0 256.620056 208.0 256.734802 176.0 256.770844 160.0 257.007446 11704.0 257.164459 192.0 257.246429 148.0 257.393829 196.0 257.502686 140.0 257.605652 160.0 257.718903 212.0 257.803284 108.0 257.841064 148.0 257.863464 168.0 257.895569 144.0 258.002197 72840.0 258.087341 196.0 258.274597 100.0 258.470581 236.0 258.580414 124.0 258.629089 152.0 258.672668 232.0 258.726349 132.0 258.780365 224.0 258.841888 144.0 258.863708 188.0 258.962341 208.0 259.004639 5116.0 259.09256 184.0 259.574982 108.0 260.007111 168.0 260.384094 200.0 260.456818 132.0 260.613068 172.0 260.709778 140.0 260.766571 160.0 260.814178 140.0 261.879639 112.0 274.011261 152.0 297.043671 176.0 452.118317 168.0 1136.999146 176.0 1401.846313 180.0 1475.9021 196.0 1493.794434 192.0 1501.026245 208.0 1514.148071 208.0 1526.782471 172.0 1589.480103 140.0 1616.245239 176.0 1624.248535 144.0 1631.282715 208.0 1648.926636 220.0 1814.551758 148.0 1815.993408 140.0 1818.250122 144.0 1847.39917 152.0 1849.238892 152.0 1863.044189 200.0 1887.287964 260.0 1890.410645 152.0 1910.052979 164.0 1922.878418 176.0 1952.367432 160.0 1957.973267 144.0 1968.652832 176.0 1970.04834 180.0 1970.136719 204.0 1970.304565 152.0 1975.617676 176.0 1977.989258 256.0 1978.520386 156.0 END IONS BEGIN IONS PEPMASS=247.18 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Milnacipran [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079115 SCANS=1059 44.943081 140.0 45.102001 144.0 45.196411 188.0 45.255848 176.0 45.267899 164.0 45.74453 236.0 45.846893 160.0 46.076279 156.0 46.456734 140.0 46.509617 236.0 46.732487 204.0 46.871372 236.0 47.054138 168.0 47.151123 140.0 47.338543 160.0 47.498898 184.0 47.6087 212.0 47.725498 228.0 47.934723 196.0 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1978.474365 176.0 1978.908203 236.0 1983.470459 260.0 1984.640747 172.0 1984.826904 140.0 1985.483154 160.0 1988.10022 172.0 1988.348633 172.0 1988.730347 172.0 1989.12085 220.0 1991.234009 168.0 1993.277222 196.0 1995.668213 144.0 1998.715942 96.0 1999.537842 160.0 2000.178589 188.0 2000.356689 176.0 END IONS BEGIN IONS PEPMASS=349.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_C2_D11_BD5_01_15729.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ENALAPRILAT [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079116 SCANS=1014 49.078381 184.0 49.324089 208.0 53.295261 200.0 56.464973 144.0 63.520847 188.0 65.686806 200.0 69.094788 176.0 70.936668 172.0 71.851509 192.0 73.301201 168.0 78.081467 216.0 78.698219 196.0 78.728241 160.0 83.885422 192.0 85.662941 208.0 90.175034 176.0 91.05513 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128.0 348.972717 172.0 349.013092 328.0 349.059265 136.0 349.177521 42688.0 349.26474 272.0 349.324249 136.0 349.853088 160.0 350.020599 244.0 350.09668 120.0 350.178986 6520.0 350.341766 172.0 350.485138 116.0 351.180908 1220.0 351.865234 112.0 352.122345 132.0 352.194641 208.0 352.252747 100.0 352.280945 132.0 352.44632 172.0 352.611908 128.0 353.06427 100.0 397.331635 180.0 527.5177 140.0 702.835388 156.0 1056.14563 140.0 1362.976074 148.0 1559.094482 156.0 1601.557373 180.0 1724.566162 260.0 1749.967041 140.0 1750.291748 144.0 1758.603271 156.0 1770.106689 176.0 1771.547241 152.0 1843.450562 176.0 1850.507202 144.0 1895.31311 140.0 1902.832886 204.0 1906.785156 152.0 1916.235229 148.0 1937.263428 244.0 1938.047363 132.0 1953.494629 228.0 END IONS BEGIN IONS PEPMASS=350.127 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Azasetron [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1C(=O)COc2c(cc(Cl)cc12)C(=O)NC3CN4CCC3CC4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079117 SCANS=1033 45.549664 156.0 45.806591 156.0 46.341576 168.0 46.977837 192.0 48.232956 180.0 48.279964 256.0 48.314545 172.0 48.531986 148.0 49.67421 160.0 49.994556 156.0 51.347542 196.0 52.633362 176.0 53.66647 180.0 53.736481 164.0 54.581615 164.0 55.320786 144.0 56.158138 176.0 56.698578 208.0 57.976566 156.0 58.762707 164.0 60.293674 172.0 61.339806 156.0 61.678532 212.0 62.121681 140.0 63.462231 140.0 63.498703 148.0 63.570091 192.0 63.617706 176.0 63.697105 224.0 64.648949 144.0 64.898834 164.0 65.176514 228.0 65.585381 136.0 66.959244 144.0 67.474876 168.0 67.494499 152.0 67.921944 144.0 68.41745 164.0 68.492317 152.0 69.01712 172.0 69.25708 168.0 69.941177 168.0 70.186073 152.0 70.580132 204.0 71.143074 176.0 71.322159 124.0 71.497726 140.0 71.521286 180.0 71.752075 140.0 72.343353 212.0 72.91497 152.0 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184.0 1938.12915 152.0 1940.311523 160.0 1940.618408 200.0 1941.749634 156.0 1955.956909 152.0 1956.476318 188.0 1956.925293 164.0 1957.726562 152.0 1968.423096 200.0 1974.626831 140.0 1978.838867 144.0 1979.033691 164.0 1979.591553 196.0 1982.399658 164.0 1987.702393 228.0 1989.379883 180.0 1991.262207 240.0 1992.026123 164.0 1998.596069 172.0 2002.352661 152.0 END IONS BEGIN IONS PEPMASS=239.103 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Felbamate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC(=O)OCC(COC(=O)N)c1ccccc1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079119 SCANS=1082 48.421101 172.0 54.161858 156.0 62.299034 140.0 64.172905 252.0 66.933151 264.0 77.754723 160.0 80.331017 168.0 86.96843 192.0 88.229538 192.0 88.405357 160.0 91.014275 180.0 91.054482 452.0 93.472466 140.0 95.490211 176.0 97.372322 148.0 101.315826 168.0 102.755295 200.0 104.581116 200.0 106.829941 208.0 108.857521 180.0 115.054291 1852.0 115.089615 172.0 116.057861 240.0 117.070892 8192.0 118.073654 812.0 119.080521 264.0 135.078293 148.0 151.972992 160.0 178.056229 180.0 178.086472 5884.0 179.09198 408.0 195.943344 160.0 208.281372 140.0 216.618332 144.0 220.091629 160.0 239.112976 176.0 240.945831 144.0 241.118881 148.0 333.296356 168.0 342.275208 140.0 1396.762939 164.0 1519.808594 248.0 1545.349243 188.0 1601.183594 144.0 1626.119873 176.0 1705.395508 152.0 1742.35791 160.0 1750.392456 200.0 1799.62085 196.0 1895.201294 152.0 1912.830933 164.0 END IONS BEGIN IONS PEPMASS=316.035 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=EFAVIRENZ [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc21)C#CC3CC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079120 SCANS=2177 51.082592 148.0 51.123852 144.0 52.792294 164.0 53.882458 156.0 54.696346 144.0 55.016232 248.0 55.840096 176.0 58.747429 152.0 60.603138 172.0 63.049053 184.0 66.252632 188.0 72.067657 156.0 76.397064 180.0 81.098122 220.0 83.874527 148.0 85.416321 152.0 91.280312 248.0 91.426788 172.0 91.529579 168.0 96.500336 152.0 106.326553 208.0 108.691475 200.0 109.656395 176.0 112.933907 140.0 114.219284 192.0 114.903099 160.0 114.939369 148.0 116.779594 148.0 117.740822 148.0 122.348328 160.0 123.234924 232.0 127.174408 192.0 127.273186 156.0 129.752777 180.0 133.727539 160.0 139.040375 176.0 139.143967 172.0 141.066971 168.0 143.037537 168.0 145.041611 156.0 145.067978 144.0 146.415924 140.0 149.682724 156.0 151.019226 756.0 152.027008 172.0 154.059708 192.0 162.007828 140.0 162.993469 180.0 163.03038 156.0 164.02504 528.0 165.058151 204.0 166.02478 116.0 166.065475 896.0 167.072495 2816.0 167.158981 140.0 168.048187 184.0 168.081055 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236.07048 948.0 237.017731 980.0 237.076721 4564.0 238.019073 340.0 238.076736 604.0 239.013641 216.0 239.083893 188.0 240.018204 128.0 241.412598 152.0 242.840286 156.0 243.006073 180.0 243.051239 144.0 243.159851 152.0 243.979889 144.0 244.014725 10916.0 245.016403 808.0 246.011826 2780.0 246.907761 140.0 246.954681 148.0 247.009369 132.0 247.040543 144.0 248.022064 124.0 248.040466 264.0 250.022629 1752.0 250.983795 144.0 251.031662 268.0 252.038055 2400.0 253.01532 144.0 253.041931 536.0 254.037994 664.0 255.57341 156.0 256.014252 144.0 257.018097 208.0 258.00885 144.0 258.038849 220.0 259.018097 220.0 260.003662 232.0 263.063629 228.0 264.065002 136.0 269.013947 152.0 270.030914 1068.0 271.031586 236.0 271.847229 176.0 272.046051 5760.0 272.287964 152.0 273.043793 880.0 273.89151 160.0 273.988525 188.0 274.04245 1316.0 274.974457 144.0 275.041412 192.0 276.028381 112.0 277.017853 152.0 277.700684 140.0 278.019073 1392.0 278.989014 172.0 279.029327 256.0 279.5112 216.0 280.016327 520.0 281.019196 164.0 282.015717 152.0 283.568695 172.0 287.034637 168.0 288.052643 232.0 296.035156 440.0 298.023071 1232.0 299.064362 300.0 300.026184 232.0 300.977753 156.0 314.058228 156.0 316.033569 2420.0 316.316101 148.0 317.034424 440.0 317.091766 208.0 317.173309 148.0 318.034546 488.0 319.093811 160.0 319.122253 240.0 319.179138 292.0 319.225372 152.0 1535.085815 148.0 1664.24707 140.0 1666.423828 152.0 1789.789917 164.0 1839.360596 212.0 1917.682739 196.0 END IONS BEGIN IONS PEPMASS=302.198 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TEGASEROD MALEATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079121 SCANS=1176 45.00724 160.0 50.300377 148.0 54.459614 168.0 57.495625 184.0 59.262642 176.0 60.480789 224.0 64.211182 216.0 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302.805847 196.0 302.868896 224.0 303.003357 96.0 303.047119 184.0 303.10498 220.0 303.200836 13436.0 303.80777 128.0 304.203949 776.0 304.653809 108.0 305.138336 220.0 305.304138 232.0 306.229309 156.0 306.301208 216.0 309.902985 164.0 318.866272 140.0 336.036896 168.0 394.852173 140.0 1418.514893 140.0 1533.206909 184.0 1730.051147 156.0 1753.516479 168.0 1782.606201 176.0 1789.823364 140.0 1917.856934 176.0 1940.910156 156.0 1949.934448 204.0 1955.545776 248.0 1957.059814 156.0 1960.927002 144.0 1965.230347 176.0 1967.675171 172.0 1976.858765 180.0 1984.884155 192.0 END IONS BEGIN IONS PEPMASS=372.155 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ISRADIPINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OC(C)C)c2cccc3nonc23)/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079122 SCANS=1910 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251.076859 256.0 251.144623 196.0 251.453827 140.0 251.763214 152.0 252.075928 1192.0 252.11911 404.0 252.281387 204.0 252.871002 216.0 253.086258 2424.0 254.000854 160.0 254.096481 7040.0 255.095535 1176.0 255.188568 184.0 256.078674 720.0 256.554352 140.0 257.084564 272.0 258.063934 156.0 258.097076 136.0 260.525757 236.0 262.06012 128.0 262.976196 152.0 263.069885 416.0 263.854828 152.0 264.11676 172.0 265.060181 1884.0 265.227356 192.0 266.064819 296.0 266.091125 444.0 267.077423 1124.0 268.108704 5132.0 269.091858 1064.0 269.592896 176.0 269.631012 212.0 270.085999 636.0 270.110992 336.0 270.83606 124.0 270.956207 200.0 271.069885 304.0 271.83493 176.0 272.090942 176.0 273.083313 160.0 277.213318 140.0 277.989288 148.0 279.308258 172.0 279.993896 152.0 280.072662 6404.0 280.583649 236.0 281.074585 1260.0 281.132233 128.0 281.58136 204.0 282.068451 956.0 282.097839 464.0 283.069672 684.0 283.19342 144.0 284.102448 668.0 285.09079 244.0 286.102539 148.0 292.707031 176.0 295.095947 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341.13324 7740.0 341.207489 228.0 341.268311 160.0 341.389832 128.0 341.468964 108.0 341.596405 96.0 342.136993 1268.0 342.216339 144.0 342.450439 112.0 342.975067 104.0 343.11795 132.0 343.458954 232.0 345.549103 140.0 351.617157 140.0 356.158722 168.0 356.673492 168.0 358.133392 156.0 370.142883 328.0 371.150299 260.0 372.150848 636.0 373.161591 128.0 418.050262 148.0 498.458923 144.0 1207.307007 144.0 1308.612427 208.0 1459.259521 156.0 1490.436646 140.0 1508.710449 204.0 1740.439575 180.0 1751.658569 156.0 1801.082031 144.0 1812.901245 160.0 END IONS BEGIN IONS PEPMASS=230.025 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1H-Imidazol-2-amine, N-(2,6-dichlorophenyl)-4,5-dihydro- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1cccc(Cl)c1NC2=NCCN2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079123 SCANS=967 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109.589569 200.0 111.168282 156.0 111.361427 204.0 113.987404 164.0 117.057068 176.0 117.518333 152.0 118.067001 152.0 118.27903 144.0 118.918434 212.0 119.013954 212.0 119.903664 160.0 120.529953 168.0 121.61618 168.0 121.903877 200.0 122.198517 144.0 123.020546 212.0 125.992905 288.0 126.15506 228.0 127.365097 184.0 127.717987 268.0 128.317001 156.0 129.043976 156.0 129.686874 176.0 129.968079 156.0 130.040695 204.0 130.310928 148.0 132.96492 176.0 133.453629 152.0 133.702057 244.0 134.631104 152.0 134.954071 156.0 136.113144 164.0 136.610504 212.0 138.379486 176.0 138.512985 160.0 138.648865 152.0 140.199921 152.0 141.025955 232.0 142.051224 144.0 144.965881 228.0 145.965729 156.0 149.008804 160.0 149.514572 164.0 151.019089 636.0 151.291504 180.0 151.460464 148.0 152.014496 292.0 152.471313 204.0 153.018356 172.0 153.300644 168.0 154.013641 140.0 155.018082 172.0 155.464447 144.0 155.86673 196.0 156.49353 204.0 156.540833 148.0 157.101624 180.0 157.481033 232.0 157.743393 176.0 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231.082962 124.0 231.200256 168.0 231.294083 120.0 231.420151 112.0 231.572647 140.0 231.660278 228.0 231.680435 248.0 231.767593 136.0 231.826508 156.0 231.931183 120.0 231.951706 196.0 232.022659 60376.0 232.083176 128.0 232.128128 160.0 232.296478 176.0 232.321884 224.0 232.401642 132.0 232.453781 256.0 232.51709 428.0 232.656754 144.0 232.686554 304.0 232.741501 164.0 232.862106 152.0 232.901001 104.0 233.02507 3312.0 234.034058 208.0 234.702286 168.0 240.468277 96.0 241.981628 148.0 242.638428 156.0 243.033005 108.0 244.39035 100.0 580.31189 152.0 1329.406494 168.0 1516.418091 168.0 1570.256836 168.0 1707.506592 192.0 1765.042969 184.0 1945.364746 156.0 1949.668579 168.0 END IONS BEGIN IONS PEPMASS=328.191 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=BENACTYZINE HYDROCHLORIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c2ccccc2 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1860.270142 160.0 1865.561768 232.0 1872.901733 184.0 1876.167603 168.0 1877.875 184.0 1884.47876 164.0 1895.606079 228.0 1896.722412 192.0 1896.966675 184.0 1902.362427 172.0 1905.002319 172.0 1907.65271 148.0 1907.826538 152.0 1909.600342 204.0 1909.696045 188.0 1910.974854 144.0 1911.087891 192.0 1914.134399 160.0 1915.083618 164.0 1917.802002 220.0 1921.342407 160.0 1928.633789 152.0 1928.808594 168.0 1932.954102 152.0 1935.221069 176.0 1935.326172 140.0 1943.907471 164.0 1949.756104 176.0 1950.749268 188.0 1953.959106 160.0 1958.28125 208.0 1964.671875 152.0 1965.395386 188.0 1971.090576 220.0 1972.504639 160.0 1976.068604 152.0 1988.190308 188.0 2000.945557 160.0 END IONS BEGIN IONS PEPMASS=414.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=GR 89696 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079125 SCANS=1132 45.194443 100.0 45.49992 140.0 46.087147 172.0 46.313068 192.0 46.33881 172.0 47.138885 140.0 47.501705 156.0 47.901722 168.0 48.251656 128.0 48.281288 212.0 48.32832 180.0 48.563824 184.0 48.90387 232.0 49.619453 140.0 49.727467 152.0 50.575974 176.0 50.818302 172.0 50.90205 148.0 50.947498 164.0 51.528763 192.0 51.713234 140.0 52.044384 164.0 52.218266 152.0 52.510635 140.0 52.813946 236.0 52.866028 144.0 53.967182 160.0 53.99789 172.0 54.35387 144.0 55.231037 232.0 55.304432 172.0 55.956116 168.0 56.316994 144.0 56.87849 148.0 57.090332 224.0 57.782681 212.0 58.065254 120.0 58.83131 176.0 59.451206 148.0 59.472691 208.0 59.61245 156.0 60.624779 176.0 61.087467 192.0 61.631306 164.0 61.809826 240.0 62.137291 212.0 62.164547 232.0 62.515972 160.0 62.569489 144.0 65.974228 152.0 66.040527 168.0 66.609467 148.0 67.285286 144.0 68.186203 140.0 68.383568 172.0 69.500694 176.0 69.527245 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256.0 1886.752808 204.0 1888.464966 232.0 1901.313354 144.0 1915.894897 168.0 1921.308594 184.0 1923.568848 164.0 1924.511719 168.0 1941.443604 148.0 1946.515747 256.0 1951.357056 148.0 1959.004761 192.0 1970.623535 172.0 1977.00769 156.0 1978.716064 176.0 1989.238892 184.0 1989.758911 164.0 END IONS BEGIN IONS PEPMASS=308.034 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=NITAZOXANIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-] INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079126 SCANS=1388 45.774227 196.0 47.498978 196.0 52.356445 216.0 55.02211 140.0 58.067482 152.0 67.68589 196.0 71.406815 160.0 75.870834 168.0 82.534683 140.0 84.619827 140.0 103.339149 196.0 118.054123 168.0 119.316048 140.0 120.866783 200.0 121.029388 6284.0 121.361801 176.0 121.519722 152.0 122.030319 540.0 124.038193 216.0 128.997406 640.0 135.010208 140.0 146.001419 1112.0 147.00647 180.0 147.949112 140.0 161.998856 172.0 163.03952 1560.0 164.046295 348.0 171.981079 404.0 175.001953 164.0 209.161179 208.0 247.802887 208.0 248.013062 496.0 248.997574 368.0 265.010101 144.0 266.023773 5492.0 266.092743 208.0 267.025299 908.0 268.025024 316.0 290.029755 152.0 309.130341 108.0 310.144684 168.0 317.974731 144.0 382.352386 172.0 1559.110229 148.0 1586.824341 172.0 1618.928101 196.0 1727.212158 176.0 1994.107056 180.0 END IONS BEGIN IONS PEPMASS=380.177 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Oc1nc2ccccc2n1C3=CCN(CCCC(=O)c4ccc(F)cc4)CC3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 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164.0 1799.331421 212.0 1799.474976 220.0 1804.967041 240.0 1809.637573 184.0 1810.001587 256.0 1811.373657 168.0 1812.94104 192.0 1814.712646 148.0 1816.9552 144.0 1818.419556 216.0 1822.189819 160.0 1823.44751 152.0 1824.169922 176.0 1828.661011 176.0 1828.941895 164.0 1829.708008 152.0 1830.653076 168.0 1833.56665 144.0 1838.862915 160.0 1841.039795 144.0 1842.115967 160.0 1842.397949 168.0 1842.526123 240.0 1842.850708 152.0 1846.423828 164.0 1846.979736 164.0 1851.977173 136.0 1855.603271 140.0 1857.258301 160.0 1860.141357 168.0 1860.810913 148.0 1862.348145 176.0 1866.077637 140.0 1866.834229 220.0 1868.27063 144.0 1870.396118 172.0 1870.731812 260.0 1872.817993 232.0 1874.754028 148.0 1875.124634 144.0 1876.659058 140.0 1880.834473 244.0 1880.998413 168.0 1888.238892 148.0 1888.740601 200.0 1889.943115 144.0 1891.370972 144.0 1891.795166 156.0 1892.600342 200.0 1896.065308 176.0 1899.628906 176.0 1900.227539 180.0 1901.824219 180.0 1902.009277 252.0 1902.926636 144.0 1905.184692 188.0 1905.445312 140.0 1905.688599 188.0 1906.496704 160.0 1909.356812 160.0 1910.94873 160.0 1913.82959 200.0 1913.925415 224.0 1915.699097 116.0 1917.592896 160.0 1921.909424 232.0 1923.166138 156.0 1925.549683 180.0 1925.747192 200.0 1926.1698 156.0 1930.09375 156.0 1931.099487 144.0 1931.641724 140.0 1932.171021 172.0 1933.767944 144.0 1936.312134 168.0 1938.11145 144.0 1938.234131 168.0 1938.663452 160.0 1938.830078 172.0 1939.241943 180.0 1940.302612 208.0 1941.170654 140.0 1941.835449 104.0 1942.547607 172.0 1943.073975 152.0 1944.627075 168.0 1946.997559 200.0 1949.808838 148.0 1952.64856 192.0 1952.921143 180.0 1953.325806 144.0 1955.155884 208.0 1956.787964 116.0 1958.416138 164.0 1961.241699 140.0 1961.894043 144.0 1963.454712 156.0 1964.33667 164.0 1965.986572 148.0 1968.131592 140.0 1972.920166 196.0 1973.821899 196.0 1975.758911 140.0 1976.767578 160.0 1980.096191 148.0 1981.433716 220.0 1984.012573 148.0 1985.271729 144.0 1987.728882 196.0 1989.432983 212.0 1990.098755 212.0 1990.205322 140.0 1991.857178 152.0 1993.003174 156.0 1994.211792 148.0 1995.732788 160.0 1995.829712 160.0 1996.203125 148.0 1996.745605 160.0 1997.795166 164.0 1998.836182 140.0 1999.174316 200.0 2000.05542 220.0 2000.464844 172.0 2000.963379 176.0 2002.18335 172.0 END IONS BEGIN IONS PEPMASS=429.24 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=IRBESARTAN [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079128 SCANS=1275 51.488647 140.0 63.661934 180.0 63.873318 156.0 83.763107 260.0 96.595856 164.0 98.058655 172.0 105.869049 160.0 113.08165 172.0 139.721664 152.0 151.428329 160.0 153.071823 192.0 167.158707 164.0 168.155777 148.0 178.065262 208.0 179.072433 156.0 180.079971 604.0 181.08847 156.0 183.06633 296.0 190.064316 540.0 191.07016 220.0 191.191162 180.0 192.075989 540.0 192.605545 148.0 193.073135 132.0 195.147781 800.0 196.087631 176.0 196.149918 264.0 205.074966 300.0 205.210098 212.0 206.083267 792.0 207.091415 5816.0 208.095428 732.0 208.140015 168.0 209.099167 116.0 217.148193 196.0 227.045425 172.0 235.096939 160.0 241.068695 140.0 242.160767 152.0 247.088394 168.0 257.143616 192.0 268.069031 768.0 269.069305 212.0 294.254059 152.0 313.063385 160.0 339.565826 228.0 343.095764 152.0 370.822723 152.0 385.088226 144.0 386.221191 364.0 387.237793 272.0 388.219086 140.0 389.357147 188.0 389.526031 144.0 394.831207 196.0 401.235901 464.0 402.239075 112.0 403.219788 168.0 409.381836 156.0 410.131439 160.0 418.712524 168.0 428.141418 1292.0 429.145172 136.0 429.240265 7224.0 430.10437 176.0 430.240692 2064.0 430.317261 236.0 431.237946 124.0 432.082001 296.0 432.246338 232.0 432.996765 144.0 433.222748 116.0 470.066254 188.0 1006.010376 200.0 1892.224731 148.0 END IONS BEGIN IONS PEPMASS=212.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=MILRINONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1nc(O)c(C#N)cc1c2ccncc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079129 SCANS=1046 48.774925 220.0 52.698349 220.0 53.076126 188.0 53.672291 208.0 53.730633 144.0 53.992096 176.0 54.958679 252.0 59.832458 152.0 60.837334 164.0 62.561676 280.0 62.591591 196.0 66.071327 140.0 68.383629 160.0 69.116348 204.0 69.690048 164.0 73.604881 148.0 75.739182 200.0 84.411293 180.0 85.052513 196.0 87.144875 168.0 92.097832 244.0 92.60038 344.0 95.072548 148.0 96.080452 144.0 98.096931 1412.0 99.095848 248.0 99.72747 232.0 100.118301 208.0 100.143311 176.0 101.005577 164.0 101.117622 180.0 106.023048 220.0 107.019318 260.0 107.931305 164.0 109.038284 184.0 110.096916 708.0 111.10759 180.0 111.636894 156.0 112.112282 836.0 112.54509 164.0 113.113777 168.0 115.054642 176.0 115.704552 172.0 117.227409 156.0 125.057793 196.0 126.088501 144.0 126.127724 244.0 126.540039 192.0 127.0914 160.0 127.518066 176.0 130.074936 164.0 130.932098 148.0 132.046616 224.0 132.549454 176.0 135.048294 196.0 136.048477 128.0 137.057709 164.0 137.321136 148.0 138.092972 376.0 138.126953 200.0 139.094727 312.0 139.56691 152.0 140.048294 496.0 140.103516 152.0 140.136505 156.0 140.516083 216.0 141.053497 220.0 141.189285 156.0 141.555618 204.0 142.069016 256.0 142.096497 228.0 144.039047 176.0 144.071198 148.0 145.037338 156.0 145.064255 184.0 146.062134 412.0 148.063736 12276.0 148.142929 240.0 148.564896 1628.0 148.792419 216.0 149.945847 160.0 151.619934 148.0 152.145782 484.0 154.064163 364.0 154.15538 128.0 154.566101 168.0 155.155899 296.0 156.038452 152.0 156.067993 160.0 156.108063 156.0 157.073227 456.0 158.056244 200.0 161.075699 224.0 161.568588 192.0 162.201675 252.0 163.766861 180.0 164.84346 152.0 166.121048 224.0 166.870926 140.0 167.020081 172.0 167.063385 416.0 168.068939 648.0 169.077423 812.0 170.071625 156.0 171.054153 304.0 171.183426 736.0 171.46048 164.0 172.190781 164.0 173.129837 152.0 173.832382 144.0 174.552124 232.0 174.581055 216.0 174.915192 188.0 174.933609 164.0 175.08757 9736.0 175.117935 200.0 175.459793 104.0 175.587799 2512.0 175.638901 140.0 176.090485 172.0 176.347427 140.0 179.06958 152.0 179.306686 156.0 181.078003 144.0 182.070007 760.0 182.150879 172.0 182.860718 140.0 183.079803 912.0 183.184784 1740.0 184.06485 168.0 184.086777 1540.0 184.186844 164.0 185.069504 700.0 192.360428 160.0 193.059448 172.0 193.540924 164.0 194.072983 664.0 195.055817 684.0 195.241959 156.0 195.609222 160.0 196.063171 1048.0 196.084625 724.0 197.066086 464.0 197.089066 276.0 201.134201 212.0 201.487183 216.0 202.626694 1048.0 203.127167 336.0 205.590164 192.0 206.070694 540.0 207.081818 148.0 208.626266 176.0 209.092224 144.0 209.276459 152.0 210.06546 356.0 210.816788 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1156.214722 216.0 1340.658325 144.0 1449.210938 164.0 1457.861206 152.0 1470.694092 188.0 1619.17749 244.0 1634.69519 180.0 1656.494263 140.0 1730.109497 152.0 1744.693726 164.0 1779.960571 284.0 1801.960938 152.0 1836.04187 144.0 1852.975098 164.0 1874.713989 256.0 1890.586426 164.0 1901.558228 208.0 1924.094482 160.0 1965.530884 188.0 1981.835571 184.0 1982.411499 196.0 1983.333252 212.0 END IONS BEGIN IONS PEPMASS=458.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_E2_F11_BD6_01_15730.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=VALSARTAN [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079130 SCANS=1539 47.970581 176.0 52.834152 168.0 53.247265 180.0 60.347652 140.0 61.187012 188.0 63.619164 176.0 64.407394 156.0 65.378998 156.0 65.493309 140.0 67.211777 164.0 67.396286 164.0 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436.902283 116.0 437.703247 148.0 438.519775 160.0 438.94693 128.0 445.243011 140.0 469.72699 140.0 511.05954 156.0 548.214539 228.0 597.044617 152.0 611.861023 140.0 630.25708 144.0 634.130371 168.0 653.000488 100.0 659.708374 160.0 689.326477 96.0 698.24762 176.0 737.172791 140.0 753.320312 100.0 840.780334 140.0 878.014587 148.0 912.150146 160.0 956.749023 168.0 1182.485107 148.0 1272.328735 172.0 1294.574829 140.0 1312.438477 152.0 1320.085327 144.0 1367.838257 180.0 1372.00769 148.0 1374.928589 204.0 1382.799561 192.0 1388.348511 156.0 1408.286743 200.0 1419.077515 176.0 1420.780029 148.0 1440.019897 208.0 1448.968506 196.0 1454.853516 180.0 1466.781128 140.0 1478.068848 192.0 1485.807251 160.0 1492.112427 140.0 1499.879761 220.0 1521.268188 140.0 1522.603638 212.0 1529.056396 240.0 1534.095825 216.0 1548.457397 172.0 1549.170166 156.0 1554.619263 144.0 1565.908569 152.0 1566.008057 100.0 1578.804199 156.0 1583.418091 200.0 1587.895874 180.0 1588.474854 172.0 1622.999878 220.0 1625.125366 192.0 1628.408569 212.0 1634.622803 196.0 1635.556396 144.0 1636.562744 216.0 1637.126343 180.0 1647.668457 152.0 1657.450317 164.0 1660.993042 172.0 1661.293213 172.0 1661.820557 168.0 1672.645264 192.0 1675.41394 148.0 1687.141113 176.0 1690.60083 148.0 1691.075562 140.0 1702.315186 140.0 1704.582397 168.0 1711.640015 208.0 1711.862427 180.0 1715.091919 152.0 1716.905762 192.0 1718.613281 164.0 1720.263794 240.0 1734.682251 148.0 1739.825439 212.0 1740.074585 248.0 1746.814209 148.0 1759.430908 140.0 1764.209473 140.0 1765.187622 144.0 1767.253662 148.0 1769.069702 188.0 1769.412964 172.0 1773.299683 164.0 1786.162964 156.0 1794.77832 184.0 1795.807129 140.0 1800.964111 196.0 1801.521606 168.0 1802.096069 192.0 1805.671753 220.0 1807.414429 140.0 1815.266724 172.0 1822.575073 156.0 1830.409058 176.0 1831.925171 156.0 1832.393677 196.0 1833.56958 160.0 1855.726196 140.0 1864.576294 164.0 1865.495972 184.0 1869.254517 236.0 1870.364746 148.0 1870.605713 168.0 1871.509644 148.0 1876.368896 156.0 1877.351929 148.0 1877.412231 148.0 1881.303589 140.0 1881.873413 168.0 1883.108276 144.0 1888.510132 148.0 1891.123047 208.0 1891.642456 160.0 1896.250366 144.0 1898.148926 176.0 1900.438843 156.0 1910.986572 152.0 1915.957764 160.0 1918.650635 200.0 1919.329346 148.0 1921.633423 212.0 1921.956177 240.0 1923.422363 188.0 1923.666748 192.0 1923.902466 140.0 1929.773438 208.0 1932.701538 144.0 1933.841064 148.0 1935.915894 220.0 1940.296997 272.0 1950.321777 164.0 1952.326294 192.0 1953.592773 140.0 1959.80835 188.0 1960.204956 180.0 1963.704712 180.0 1971.261719 156.0 1975.134033 140.0 1976.107178 168.0 1993.735107 172.0 1995.512817 168.0 1999.996338 160.0 END IONS BEGIN IONS PEPMASS=285.079 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079136 SCANS=1420 47.260571 164.0 48.724834 148.0 49.29052 152.0 50.757298 148.0 51.002903 240.0 51.147991 156.0 52.261406 152.0 53.568745 204.0 54.378803 244.0 57.451805 172.0 58.530941 140.0 59.339214 176.0 59.621651 200.0 60.322952 160.0 62.958935 224.0 64.882706 152.0 65.226234 180.0 65.361328 152.0 66.81102 208.0 66.918434 212.0 68.944283 148.0 70.132614 172.0 70.790863 148.0 71.740166 200.0 72.894463 220.0 73.054283 156.0 73.226196 176.0 73.243233 172.0 73.435837 144.0 73.826927 144.0 74.52459 172.0 75.277321 180.0 75.538292 164.0 75.612694 180.0 75.704453 152.0 76.113686 168.0 77.982964 208.0 79.021622 172.0 79.179161 180.0 82.735451 200.0 84.164505 148.0 85.865639 156.0 87.95858 144.0 89.364113 204.0 89.840759 148.0 90.612091 240.0 91.306831 168.0 91.85347 184.0 92.637207 152.0 92.865303 152.0 93.126328 164.0 93.301193 176.0 94.669205 156.0 94.835815 164.0 95.774284 228.0 96.351692 176.0 98.433685 164.0 98.571953 144.0 98.595673 164.0 99.788971 200.0 100.278664 184.0 101.283676 148.0 101.951775 160.0 102.052284 212.0 102.678543 188.0 103.993622 212.0 104.047218 176.0 104.408081 144.0 104.758163 200.0 104.931389 184.0 105.035126 556.0 105.237427 196.0 105.754623 160.0 106.063904 140.0 107.093315 180.0 107.264336 160.0 107.85054 164.0 109.09877 192.0 111.676964 168.0 112.051407 156.0 113.017502 160.0 113.703773 260.0 114.008675 240.0 115.952881 180.0 116.051704 256.0 116.107239 168.0 116.788071 164.0 116.912849 160.0 116.930069 148.0 116.975273 200.0 117.055016 768.0 118.061958 464.0 118.408958 232.0 119.046539 144.0 119.072815 124.0 119.446449 172.0 119.873169 152.0 121.087807 160.0 121.72377 152.0 121.947845 172.0 122.429657 144.0 122.742569 148.0 123.16188 156.0 124.191109 140.0 124.750671 156.0 125.015175 296.0 125.097694 196.0 125.49202 188.0 126.016197 140.0 127.048607 192.0 128.413971 160.0 128.944534 152.0 129.168381 144.0 129.200043 168.0 130.029373 244.0 130.342758 216.0 130.397293 144.0 131.06105 200.0 131.545273 192.0 131.835327 148.0 132.97583 200.0 137.195038 180.0 137.82753 204.0 138.00972 240.0 138.994064 196.0 139.017532 220.0 140.027222 128.0 140.759018 148.0 141.031662 368.0 142.032257 144.0 142.274307 352.0 143.032623 192.0 143.059021 648.0 144.065414 524.0 145.077408 208.0 146.064529 216.0 146.187057 228.0 147.06839 728.0 148.08165 156.0 149.247009 152.0 150.013474 340.0 151.010132 156.0 151.063934 152.0 152.027893 444.0 152.061188 184.0 153.015106 124.0 153.749481 184.0 153.988388 172.0 154.042114 10536.0 154.087769 164.0 154.881256 156.0 155.003235 236.0 155.044266 708.0 155.201538 168.0 155.221375 168.0 155.348495 164.0 155.563751 144.0 156.039047 2024.0 156.076065 152.0 157.04245 180.0 158.479187 212.0 158.817612 192.0 158.907928 140.0 158.99324 168.0 161.343307 168.0 161.669601 148.0 163.011688 164.0 163.45607 160.0 163.534958 176.0 164.011246 224.0 164.027878 144.0 165.024933 208.0 165.065491 276.0 165.375183 148.0 165.713211 148.0 166.076126 292.0 166.315842 148.0 167.014679 700.0 167.079041 200.0 168.014206 164.0 168.321335 152.0 168.615829 152.0 169.012894 316.0 170.970657 160.0 171.288284 168.0 171.984482 160.0 172.034073 276.0 172.062302 2168.0 172.185516 232.0 172.750092 140.0 173.069382 148.0 173.344421 184.0 173.512161 176.0 175.391724 204.0 176.064514 148.0 177.030731 216.0 178.029495 168.0 178.056061 140.0 179.038773 1148.0 179.081558 116.0 179.746475 168.0 179.911942 232.0 180.021713 920.0 180.054169 264.0 180.082291 192.0 180.360718 176.0 180.943878 152.0 181.029343 180.0 181.088486 196.0 181.174194 180.0 182.03685 1076.0 182.087799 140.0 182.244675 176.0 182.736694 156.0 183.045288 436.0 183.083923 160.0 183.315598 184.0 184.03389 716.0 184.154617 144.0 185.046982 332.0 185.605133 176.0 185.634964 140.0 185.938797 152.0 188.187256 152.0 189.859161 152.0 190.408035 160.0 190.548126 184.0 190.800964 172.0 191.076324 216.0 192.076614 288.0 193.088837 12700.0 193.247284 180.0 193.612671 220.0 193.789948 148.0 193.886932 172.0 194.093246 1936.0 195.100876 148.0 195.336273 176.0 195.709198 144.0 195.98494 156.0 196.054596 236.0 196.497955 156.0 196.952972 140.0 199.033752 472.0 200.84613 200.0 201.046448 324.0 201.277908 180.0 204.081604 540.0 205.084503 444.0 205.348831 304.0 205.635559 156.0 206.083817 636.0 207.031769 364.0 207.062195 156.0 207.093414 572.0 207.724304 160.0 208.037415 140.0 208.088196 416.0 208.106949 324.0 208.557007 164.0 208.884796 192.0 211.444061 140.0 211.609055 176.0 214.039627 304.0 214.250916 176.0 214.977921 152.0 215.026611 420.0 215.050873 172.0 215.074219 216.0 215.526886 176.0 215.643768 200.0 216.02916 160.0 216.055832 1480.0 217.034286 220.0 218.085236 168.0 218.728119 176.0 219.050354 156.0 219.084702 128.0 219.246185 156.0 220.100235 288.0 221.106766 1568.0 221.705124 168.0 221.891449 124.0 222.079849 184.0 222.115387 11136.0 222.177979 208.0 223.119751 1600.0 223.422729 196.0 224.116821 180.0 225.032089 140.0 225.196732 116.0 225.63559 168.0 226.039902 732.0 227.051132 840.0 227.483963 288.0 228.057281 6704.0 228.897018 220.0 229.055969 1200.0 230.054611 1568.0 231.072159 216.0 231.224503 212.0 232.073837 316.0 232.203079 220.0 232.330475 184.0 233.490768 160.0 239.052444 160.0 240.061218 180.0 240.698517 148.0 241.053009 3416.0 241.30719 228.0 241.680374 140.0 241.981659 148.0 242.060867 1184.0 242.636581 104.0 243.049042 1352.0 243.414139 140.0 243.457611 192.0 244.058029 472.0 244.604874 168.0 245.065781 360.0 245.474106 244.0 245.867172 228.0 246.070053 148.0 247.177719 756.0 247.239105 160.0 248.091049 160.0 249.096893 160.0 250.110001 196.0 250.539124 160.0 250.803818 200.0 251.10965 168.0 251.55455 244.0 252.135712 220.0 252.844116 144.0 254.365479 192.0 254.886322 156.0 255.038864 156.0 255.069489 1204.0 256.068787 468.0 256.209869 232.0 256.592316 140.0 257.083221 5752.0 257.188843 228.0 258.087219 668.0 258.543945 140.0 258.623962 156.0 259.081818 1468.0 259.2677 184.0 259.963593 140.0 260.084167 416.0 260.29422 204.0 262.295319 180.0 263.088867 172.0 263.146973 144.0 263.90625 172.0 265.120117 152.0 265.146027 148.0 267.188446 144.0 269.049286 420.0 269.558807 192.0 270.916595 164.0 270.985413 192.0 271.045013 164.0 271.08371 224.0 276.530823 156.0 277.219635 204.0 277.574341 164.0 277.624084 180.0 280.090149 184.0 281.237152 176.0 281.761444 200.0 282.881714 140.0 283.065857 236.0 283.600433 120.0 283.953918 144.0 283.992493 128.0 284.240509 172.0 284.292267 160.0 284.36264 168.0 284.529083 176.0 284.666748 128.0 284.735901 176.0 284.766113 148.0 284.839172 160.0 284.888306 148.0 284.919769 220.0 284.966949 112.0 285.008759 236.0 285.080719 131216.0 285.182831 148.0 285.281891 208.0 285.488403 104.0 285.533691 144.0 285.585358 176.0 285.632019 620.0 285.662872 100.0 285.706482 104.0 285.787109 212.0 285.917694 184.0 285.970398 128.0 286.041626 108.0 286.082733 26112.0 286.200958 128.0 286.359528 120.0 286.413269 128.0 286.44397 140.0 286.486877 112.0 286.654114 116.0 286.856964 192.0 286.997986 156.0 287.023743 168.0 287.077393 51332.0 287.221832 120.0 287.327545 132.0 287.649841 260.0 287.714172 128.0 287.789673 128.0 287.837402 112.0 287.873871 136.0 287.900848 264.0 287.942474 104.0 288.00943 148.0 288.080017 5264.0 288.211365 128.0 288.252502 112.0 288.290039 176.0 288.333466 132.0 288.384216 132.0 288.410065 132.0 288.616302 108.0 288.673096 140.0 288.744141 136.0 289.028992 128.0 289.080261 264.0 289.204865 128.0 289.632782 100.0 289.7229 108.0 289.809357 164.0 296.906525 164.0 297.692383 192.0 339.141205 172.0 344.029816 140.0 535.266418 140.0 1218.034546 180.0 1477.59436 220.0 1629.603394 212.0 1640.298584 184.0 1645.413086 212.0 1667.63269 180.0 1702.189819 288.0 1711.390869 176.0 1726.036621 172.0 1729.627197 188.0 1758.827637 172.0 1867.342285 212.0 1869.579102 188.0 1882.639404 152.0 1893.648804 184.0 1904.082153 164.0 1915.319458 164.0 1990.339111 140.0 END IONS BEGIN IONS PEPMASS=279.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079137 SCANS=1069 45.207653 184.0 45.479721 144.0 46.462116 156.0 46.536762 168.0 47.15522 192.0 49.379936 184.0 50.083122 192.0 50.407604 264.0 51.447289 156.0 52.499023 172.0 52.753139 240.0 54.816994 200.0 55.41394 188.0 55.81469 204.0 56.586082 224.0 56.638496 168.0 57.000057 148.0 58.011276 152.0 58.144753 224.0 58.269268 164.0 58.899944 196.0 58.922859 148.0 59.95554 156.0 60.318245 140.0 60.759594 160.0 62.382195 180.0 64.909889 220.0 65.512596 152.0 67.383179 148.0 68.812065 220.0 69.906044 148.0 71.1026 212.0 71.944206 192.0 72.052292 220.0 72.712677 156.0 72.943672 148.0 73.985977 176.0 74.213837 196.0 75.441376 164.0 75.460388 144.0 77.449486 164.0 77.763336 212.0 77.940704 176.0 80.09021 184.0 80.368309 164.0 80.587929 176.0 80.639748 152.0 80.698738 196.0 81.548439 216.0 82.075905 144.0 84.122421 140.0 85.206566 144.0 85.226776 176.0 86.921066 104.0 87.507347 160.0 87.663803 164.0 90.462387 148.0 90.976112 168.0 92.109146 192.0 93.341469 180.0 93.441483 152.0 94.027267 232.0 95.842361 208.0 95.922264 164.0 97.279839 140.0 97.328918 244.0 97.556824 164.0 98.57975 160.0 98.854622 164.0 99.080994 3416.0 99.467033 200.0 100.082893 420.0 100.180916 152.0 100.657585 160.0 101.489975 140.0 101.652451 172.0 102.126579 164.0 102.515137 236.0 102.583656 164.0 104.367294 180.0 105.155655 160.0 107.251846 160.0 108.058624 176.0 109.039856 320.0 109.225151 148.0 109.374969 152.0 109.674904 236.0 109.92308 164.0 110.071091 3144.0 111.074249 584.0 111.524155 160.0 112.015472 224.0 112.086365 172.0 113.037148 464.0 113.251144 196.0 113.643318 144.0 114.781273 148.0 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1965.826172 140.0 1976.128906 160.0 1980.7323 172.0 2003.001099 176.0 END IONS BEGIN IONS PEPMASS=389.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LEVOCETIRIZINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC(=O)COCCN1CCN(CC1)[C@H](c2ccccc2)c3ccc(Cl)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079138 SCANS=1201 45.080975 132.0 45.211788 152.0 45.231228 132.0 45.514744 172.0 45.925205 164.0 45.961632 224.0 46.110176 176.0 46.130451 144.0 46.200771 160.0 46.226479 176.0 46.41341 148.0 46.426971 156.0 46.771 132.0 47.097958 148.0 47.175846 140.0 47.232746 164.0 47.429085 196.0 47.472958 192.0 47.762753 148.0 47.956001 156.0 48.034111 188.0 48.27858 168.0 48.448826 212.0 48.48624 168.0 48.98505 140.0 49.071457 168.0 49.222149 196.0 49.529793 164.0 49.654572 156.0 49.71209 168.0 49.824417 140.0 49.838467 164.0 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2001.803955 144.0 2002.801514 140.0 END IONS BEGIN IONS PEPMASS=442.146 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DOFETILIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(CCOc1ccc(NS(=O)(=O)C)cc1)CCc2ccc(NS(=O)(=O)C)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079139 SCANS=1024 45.466442 156.0 49.276646 164.0 52.288853 184.0 53.035568 156.0 53.199482 248.0 54.499329 192.0 56.002377 172.0 56.992722 176.0 61.445877 192.0 61.547329 152.0 63.287086 172.0 68.954338 220.0 71.274109 168.0 80.716873 228.0 80.815247 148.0 84.731659 144.0 85.80127 192.0 85.862122 212.0 91.056526 520.0 91.51062 204.0 92.957573 168.0 95.721893 140.0 97.392067 164.0 98.303596 160.0 103.054688 152.0 106.062065 144.0 107.073868 724.0 107.912773 256.0 108.072037 176.0 108.256256 148.0 109.906731 172.0 110.575439 140.0 116.05172 144.0 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308.0 356.970795 168.0 357.076111 148.0 361.849518 152.0 363.168732 520.0 363.21756 212.0 364.163574 116.0 366.212677 148.0 368.60083 188.0 387.3349 172.0 389.38623 180.0 395.940918 148.0 400.552185 156.0 402.670105 156.0 403.073578 152.0 405.198151 144.0 407.075287 140.0 410.124786 164.0 414.708252 144.0 416.952637 180.0 419.227539 164.0 419.912415 156.0 421.153168 144.0 424.168793 156.0 433.648987 180.0 434.967987 144.0 435.595001 160.0 436.496857 184.0 437.673187 148.0 438.115875 152.0 438.911926 144.0 439.23056 120.0 439.674042 144.0 440.063507 172.0 440.242279 128.0 440.363495 156.0 441.232269 212.0 441.31665 112.0 441.64563 108.0 441.702301 140.0 441.83493 244.0 441.912018 136.0 441.963196 164.0 442.006714 172.0 442.079712 328.0 442.149261 131008.0 442.247864 200.0 442.295868 192.0 442.333557 168.0 442.37381 160.0 442.442383 176.0 442.570587 156.0 442.611725 152.0 442.737946 156.0 442.836426 460.0 442.944885 148.0 443.150085 25336.0 443.242889 448.0 443.344116 96.0 443.517059 160.0 443.564667 104.0 443.610382 108.0 443.72052 156.0 444.009491 152.0 444.056183 148.0 444.146912 13520.0 444.757935 132.0 445.148041 1588.0 445.245789 96.0 445.325928 140.0 445.38089 104.0 445.67453 148.0 445.738678 100.0 445.777679 140.0 446.111969 120.0 446.152252 316.0 446.296234 104.0 446.323303 260.0 446.438629 112.0 447.605377 132.0 447.915497 156.0 458.681274 152.0 463.328522 120.0 507.054352 148.0 611.910645 152.0 708.52002 148.0 992.851562 164.0 1299.112671 152.0 1338.299194 160.0 1385.44397 176.0 1494.590088 148.0 1614.480835 156.0 1616.432739 188.0 1715.868042 188.0 1737.079956 188.0 1749.012207 148.0 1776.269165 164.0 1830.980957 228.0 1869.849609 160.0 1871.278564 156.0 1920.073364 256.0 1945.851807 176.0 1971.422119 212.0 1983.804443 180.0 END IONS BEGIN IONS PEPMASS=230.999 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="7-chloro-3-methyl-4H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079140 SCANS=1113 47.55933 168.0 49.156475 148.0 51.922401 208.0 58.633015 164.0 63.622383 188.0 72.86219 152.0 74.426697 224.0 75.19619 184.0 85.226883 212.0 87.163353 172.0 88.246292 156.0 89.014519 140.0 90.033356 164.0 96.439644 184.0 97.058266 200.0 99.000664 908.0 99.153778 208.0 99.993652 180.0 100.607803 152.0 100.995636 304.0 104.052505 252.0 105.93483 184.0 107.445824 164.0 108.001495 152.0 111.992439 180.0 113.004578 96.0 114.010727 2000.0 116.008698 260.0 117.013184 104.0 123.920677 140.0 124.999786 140.0 125.80661 172.0 126.010422 6156.0 127.013596 176.0 128.008606 1728.0 129.01387 136.0 130.388229 188.0 134.026779 188.0 135.0009 148.0 135.90892 160.0 139.991257 404.0 140.997574 156.0 142.00563 3572.0 142.084473 204.0 143.005295 224.0 144.003708 1216.0 144.543335 176.0 145.003128 164.0 145.293274 184.0 148.948105 172.0 156.902161 176.0 165.019638 176.0 166.025955 164.0 168.02713 184.0 169.024445 176.0 171.066986 184.0 171.137268 204.0 177.016541 144.0 189.971436 2220.0 191.96933 436.0 192.971451 376.0 200.372574 180.0 207.98291 1320.0 209.011414 188.0 209.979553 276.0 213.207367 196.0 218.950256 176.0 222.32637 184.0 227.123917 164.0 229.080765 152.0 229.106674 160.0 229.180191 168.0 229.225388 156.0 230.721939 176.0 230.83429 168.0 230.9991 20548.0 232.002853 1692.0 232.996628 4820.0 233.433029 140.0 233.995895 340.0 1164.294434 264.0 1417.052368 176.0 1567.69519 164.0 1614.549927 144.0 1646.689209 148.0 1852.005005 156.0 1854.532593 220.0 1926.345459 196.0 END IONS BEGIN IONS PEPMASS=384.174 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=QUETIAPINE HEMIFUMARATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079141 SCANS=1090 46.111507 160.0 48.260582 220.0 48.47929 176.0 50.556198 188.0 52.15073 196.0 53.152992 176.0 54.472836 140.0 54.649254 216.0 55.593479 208.0 55.776157 152.0 56.158825 152.0 57.737347 220.0 58.433594 196.0 58.561462 176.0 58.853661 184.0 59.590984 184.0 62.760178 144.0 64.979004 232.0 67.024376 172.0 67.948158 156.0 69.146118 140.0 70.30114 148.0 70.806015 148.0 73.490501 156.0 74.464546 148.0 76.280556 184.0 77.610886 140.0 77.624916 244.0 80.809807 184.0 80.877808 192.0 82.471443 156.0 82.97831 188.0 83.710556 180.0 84.19381 156.0 85.175522 168.0 86.619843 152.0 86.634666 152.0 88.795036 208.0 89.048401 168.0 89.831429 200.0 90.604614 180.0 91.579094 148.0 93.464775 192.0 93.749763 152.0 95.731537 164.0 96.461235 164.0 96.645065 184.0 96.692032 188.0 98.039261 168.0 98.147675 160.0 99.052818 160.0 99.368027 164.0 99.73938 228.0 100.424316 196.0 100.609894 144.0 100.921562 188.0 101.881561 208.0 101.967964 256.0 103.096542 208.0 104.030273 172.0 104.318726 196.0 104.917229 204.0 110.351517 144.0 110.659073 216.0 111.019478 160.0 111.094986 180.0 111.363663 164.0 112.011505 160.0 112.173759 140.0 113.675392 160.0 116.523788 144.0 116.975395 168.0 117.225227 144.0 119.083588 144.0 119.296532 212.0 119.372627 164.0 126.070282 168.0 126.557922 156.0 126.595985 192.0 126.889511 180.0 127.601212 156.0 127.794632 148.0 128.675873 152.0 128.763931 160.0 130.059021 248.0 132.104279 300.0 133.086166 156.0 133.104538 280.0 135.535736 156.0 136.524612 144.0 138.522522 152.0 138.71701 144.0 139.024261 224.0 139.055161 96.0 139.543365 176.0 139.642136 244.0 139.769165 172.0 140.832382 144.0 141.056854 180.0 141.279129 228.0 142.614731 164.0 143.83606 152.0 144.34494 184.0 145.511795 172.0 146.117355 124.0 150.099396 144.0 150.751144 204.0 152.216019 260.0 153.167786 188.0 155.082703 224.0 155.956375 188.0 156.902313 152.0 158.118088 5088.0 158.230515 152.0 159.031052 196.0 159.119263 848.0 160.116425 108.0 161.330841 176.0 163.058029 196.0 165.39328 260.0 166.062012 152.0 168.298279 188.0 170.510513 140.0 171.116608 176.0 171.814941 176.0 173.131378 292.0 173.855957 156.0 174.383835 204.0 175.044159 184.0 175.621307 256.0 176.180923 164.0 176.849915 156.0 177.058212 180.0 178.060638 396.0 178.09343 144.0 179.072723 124.0 180.082336 156.0 180.679123 172.0 180.871796 192.0 181.091934 184.0 181.925278 172.0 183.024918 240.0 184.035995 148.0 185.299057 188.0 187.020096 176.0 188.007309 172.0 190.14743 180.0 190.93866 228.0 191.624069 140.0 191.847305 184.0 193.089828 144.0 193.693207 156.0 194.081192 156.0 195.086212 180.0 196.077103 140.0 197.408737 204.0 198.074829 164.0 199.244614 156.0 199.354187 204.0 199.691544 172.0 200.395294 148.0 202.445999 184.0 203.242523 180.0 204.032089 172.0 205.077515 152.0 208.030243 168.0 208.321609 156.0 209.027588 1180.0 209.220795 112.0 209.633591 228.0 210.038025 13956.0 211.04039 2632.0 212.036453 748.0 212.420715 160.0 213.035416 148.0 213.057098 160.0 213.701889 152.0 213.885223 164.0 215.632217 132.0 215.962692 152.0 217.069702 180.0 217.700607 188.0 217.850601 176.0 218.091354 164.0 218.458908 168.0 219.091873 684.0 219.286316 164.0 220.068039 160.0 220.094986 264.0 220.462326 116.0 220.579117 180.0 220.797913 172.0 220.978348 200.0 221.10849 35132.0 221.188461 164.0 221.376587 148.0 221.570969 148.0 222.111206 4300.0 222.310394 140.0 222.377701 164.0 223.114822 292.0 223.679077 124.0 223.855133 164.0 224.122635 272.0 224.525055 188.0 225.050522 208.0 225.576035 144.0 226.067047 216.0 227.064102 168.0 227.145126 160.0 227.604294 164.0 228.046844 452.0 228.394669 156.0 229.052628 348.0 230.662186 160.0 231.264099 216.0 232.361053 224.0 232.807251 140.0 233.375473 164.0 234.293503 188.0 234.925644 168.0 235.346802 164.0 236.056747 296.0 236.8116 180.0 237.884781 156.0 238.051758 312.0 239.258926 164.0 239.865784 156.0 240.36232 172.0 241.793106 188.0 241.941681 152.0 242.64183 184.0 242.998489 152.0 245.113495 156.0 246.113953 288.0 246.93277 204.0 247.124023 8716.0 247.715271 140.0 248.128403 1496.0 249.134277 420.0 250.016724 148.0 250.079666 148.0 250.897522 120.0 251.062164 564.0 251.829529 216.0 251.911652 204.0 252.068695 368.0 252.077454 400.0 252.11702 228.0 252.164429 172.0 252.246597 276.0 252.569122 164.0 252.643295 144.0 252.857559 124.0 252.884781 168.0 252.933014 144.0 252.956955 156.0 253.000412 160.0 253.039154 280.0 253.080582 75116.0 253.169022 120.0 253.262482 216.0 253.604385 108.0 253.81691 172.0 253.848618 140.0 253.919769 112.0 254.047211 136.0 254.082932 11912.0 254.696381 96.0 255.07753 3240.0 255.151611 116.0 255.175842 176.0 255.287811 112.0 255.646835 160.0 255.691391 104.0 255.740524 116.0 255.832504 120.0 255.858017 152.0 256.081604 316.0 259.091766 272.0 259.370544 180.0 263.06665 456.0 264.067871 292.0 264.696045 148.0 268.821106 140.0 272.600037 196.0 273.024109 192.0 274.341156 156.0 274.489502 168.0 275.047058 140.0 276.173767 248.0 277.044342 200.0 277.420715 104.0 278.167389 144.0 278.303284 148.0 278.344452 168.0 278.892853 176.0 278.959106 140.0 279.09552 24160.0 279.178528 140.0 279.208466 152.0 279.991608 136.0 280.046692 116.0 280.099579 2356.0 281.021698 144.0 281.099182 596.0 281.639648 116.0 282.105835 132.0 282.241577 148.0 283.578735 148.0 285.317505 144.0 287.972778 140.0 290.660736 220.0 291.767944 184.0 294.260864 208.0 297.071472 208.0 300.201324 240.0 302.017944 204.0 302.126801 148.0 302.287781 148.0 304.128052 208.0 308.964722 148.0 313.487091 148.0 320.040192 156.0 320.20401 172.0 320.268097 224.0 320.428406 172.0 322.165802 208.0 323.159668 160.0 323.517548 180.0 324.345032 204.0 324.459747 148.0 324.922363 184.0 325.568451 176.0 326.729431 148.0 329.874023 164.0 330.004181 176.0 331.750977 96.0 332.652435 148.0 334.313416 140.0 334.837646 168.0 337.033691 196.0 341.359009 156.0 341.632538 160.0 342.278931 188.0 343.037872 156.0 344.865479 156.0 347.980377 172.0 349.366608 192.0 355.396637 156.0 356.117401 148.0 356.850159 144.0 360.064423 144.0 373.030945 152.0 373.461609 144.0 375.059479 156.0 378.675934 140.0 379.082733 148.0 379.718506 168.0 381.019012 96.0 381.730133 352.0 382.16095 260.0 382.278625 164.0 382.329193 200.0 382.785767 100.0 382.948181 264.0 383.026123 144.0 383.141815 184.0 383.279968 100.0 383.450989 100.0 383.544373 148.0 383.588135 164.0 383.635406 180.0 383.699463 212.0 383.835022 180.0 383.882111 320.0 384.011871 296.0 384.051239 148.0 384.176208 163416.0 384.306122 148.0 384.362 244.0 384.468781 108.0 384.541443 256.0 384.570618 132.0 384.610535 152.0 384.654633 224.0 384.75238 156.0 384.81601 680.0 384.861298 264.0 384.891022 168.0 384.950348 164.0 385.001007 120.0 385.03363 260.0 385.177765 35224.0 385.274994 208.0 385.511444 192.0 385.55014 144.0 385.560394 112.0 385.628296 292.0 385.667511 160.0 385.749786 128.0 385.793091 208.0 385.872711 200.0 385.926056 120.0 385.967316 108.0 386.085144 160.0 386.174652 10176.0 386.25528 296.0 386.356659 172.0 386.440338 104.0 386.657379 128.0 386.703918 124.0 386.920044 168.0 387.066132 104.0 387.133209 116.0 387.176361 1096.0 387.288483 100.0 387.355927 96.0 387.431183 116.0 387.470673 128.0 387.510498 188.0 387.610535 208.0 387.683685 268.0 387.887054 148.0 387.941925 148.0 388.114624 168.0 388.179382 140.0 388.476715 128.0 388.564514 112.0 388.648499 172.0 388.734344 104.0 389.061371 112.0 389.474182 116.0 389.581207 176.0 389.932678 112.0 395.026245 160.0 518.489746 164.0 519.607605 148.0 548.340271 148.0 567.2547 160.0 655.166382 180.0 1095.607666 224.0 1702.470825 152.0 1712.10083 200.0 1749.609985 184.0 1759.497314 268.0 1779.456421 224.0 1797.401123 144.0 1808.522705 180.0 1953.346069 144.0 1977.584473 156.0 2002.016846 180.0 END IONS BEGIN IONS PEPMASS=245.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, ethyl ester, (R)- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)c1cncn1[C@H](C)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079142 SCANS=1181 45.108723 380.0 45.167561 176.0 45.321518 176.0 45.708229 208.0 45.736492 192.0 45.824024 208.0 45.980446 140.0 46.068214 212.0 46.13443 212.0 46.235874 172.0 46.612873 152.0 46.694439 172.0 46.752941 176.0 46.901394 168.0 47.095146 148.0 47.145699 216.0 47.24688 216.0 47.575691 116.0 47.633461 192.0 47.684299 140.0 47.843494 180.0 47.918232 180.0 48.116833 184.0 48.164558 148.0 48.271584 192.0 48.315845 296.0 48.358742 164.0 48.488934 168.0 48.804047 156.0 49.069981 180.0 49.699379 220.0 49.933975 160.0 50.016991 204.0 50.259388 164.0 50.404827 180.0 50.454296 248.0 50.687832 140.0 50.74453 144.0 50.825375 192.0 51.617359 192.0 51.8507 156.0 51.992683 204.0 52.065899 192.0 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1985.087524 188.0 1986.371826 184.0 1987.436401 152.0 1989.59314 160.0 1989.974854 160.0 1990.187866 156.0 1990.454346 160.0 1991.582153 152.0 1992.461548 172.0 1993.670044 140.0 1994.798828 140.0 1995.225464 164.0 1996.267334 188.0 1996.897217 156.0 1997.03064 208.0 1998.427246 164.0 1998.685303 148.0 2000.207031 208.0 END IONS BEGIN IONS PEPMASS=325.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Citalopram [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCCC1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079143 SCANS=1145 44.947159 156.0 46.229145 140.0 46.776115 152.0 48.068562 196.0 49.426186 184.0 49.511578 156.0 51.175072 160.0 52.271511 172.0 52.41695 168.0 52.844345 180.0 53.063042 156.0 53.16893 176.0 54.377373 156.0 54.662472 172.0 55.636497 156.0 58.175213 196.0 58.365124 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1892.899292 160.0 1897.23999 196.0 1899.295166 144.0 1903.435425 240.0 1904.711548 160.0 1906.318726 156.0 1907.822388 156.0 1911.588501 140.0 1912.38916 172.0 1918.73938 152.0 1920.003662 156.0 1922.280518 148.0 1923.807983 148.0 1923.903931 160.0 1925.196167 152.0 1925.554321 176.0 1927.528564 152.0 1929.669922 144.0 1931.016602 160.0 1931.97876 180.0 1933.737549 176.0 1934.849243 148.0 1936.294067 144.0 1936.530518 200.0 1950.05957 348.0 1950.323242 180.0 1956.199097 156.0 1958.321167 200.0 1960.276978 184.0 1961.651855 192.0 1961.951538 140.0 1964.050293 204.0 1964.447266 144.0 1971.227905 148.0 1972.792236 160.0 1976.436035 164.0 1978.462769 188.0 1985.365112 212.0 1988.150757 156.0 1989.730713 184.0 1990.059204 180.0 1995.870117 148.0 2001.351074 200.0 END IONS BEGIN IONS PEPMASS=515.244 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Telmisartan aka 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079145 SCANS=1204 63.338615 232.0 87.412643 152.0 94.294029 188.0 99.187607 140.0 99.860703 148.0 125.87822 256.0 127.134056 196.0 132.684723 156.0 133.637848 140.0 150.570435 152.0 152.063187 260.0 155.086853 260.0 157.643677 152.0 157.726151 180.0 162.630371 192.0 164.935501 184.0 165.032639 204.0 165.068924 224.0 166.755295 204.0 167.066422 200.0 167.292877 140.0 175.742737 156.0 176.059494 148.0 179.653366 156.0 183.079971 412.0 193.064011 540.0 193.206085 200.0 194.070236 340.0 198.335495 192.0 204.043549 316.0 207.498062 180.0 207.971375 160.0 209.740311 176.0 211.076416 5552.0 211.916382 232.0 212.080017 832.0 213.081543 292.0 215.740555 148.0 216.425156 140.0 217.674271 160.0 220.283707 212.0 220.419617 156.0 222.638367 156.0 230.490005 176.0 238.852829 176.0 243.715805 164.0 244.929077 152.0 245.80513 148.0 253.248459 140.0 261.119141 208.0 262.121704 168.0 263.186127 148.0 264.239777 156.0 265.597107 140.0 266.912384 208.0 272.07785 176.0 272.101257 192.0 272.49173 148.0 275.126923 284.0 275.479736 188.0 275.763916 160.0 276.137207 5968.0 276.591309 176.0 277.140839 1464.0 278.145081 200.0 278.98349 144.0 288.486511 140.0 288.774628 132.0 289.142578 1360.0 289.210388 236.0 290.148987 328.0 291.163269 156.0 294.808441 200.0 301.872803 160.0 302.564819 184.0 303.161469 700.0 304.164368 696.0 304.822754 176.0 305.176849 3940.0 306.178436 744.0 307.178345 264.0 308.127289 240.0 317.17572 704.0 318.179779 232.0 323.66806 188.0 334.786804 168.0 349.731415 152.0 356.218964 152.0 364.154877 220.0 364.800812 140.0 365.725128 144.0 382.9328 140.0 392.530334 176.0 393.137817 188.0 403.84494 200.0 412.231262 188.0 421.573761 184.0 427.104462 140.0 427.174408 140.0 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160.0 516.069885 244.0 516.149902 228.0 516.248413 23896.0 516.368958 172.0 516.43573 268.0 516.597656 160.0 516.786926 220.0 517.040833 220.0 517.248047 3844.0 517.590576 120.0 517.645325 144.0 517.911011 140.0 518.206116 112.0 518.251526 612.0 518.527466 216.0 518.780884 180.0 518.985657 112.0 519.115234 176.0 519.163696 112.0 519.217102 152.0 519.26178 164.0 519.503479 164.0 520.301575 140.0 713.928345 140.0 1090.791138 148.0 1836.886719 148.0 END IONS BEGIN IONS PEPMASS=258.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Telmisartan aka 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079146 SCANS=1207 45.041985 148.0 46.041275 188.0 46.252193 168.0 46.798882 144.0 46.902836 164.0 47.231911 184.0 47.429085 140.0 47.444164 144.0 47.538807 164.0 47.965164 152.0 48.210838 184.0 48.494556 196.0 48.708237 152.0 49.25008 180.0 49.51442 160.0 49.691044 168.0 49.700863 148.0 49.827229 152.0 49.979073 140.0 50.119091 100.0 50.142181 208.0 50.17062 184.0 50.265118 144.0 50.849583 160.0 51.159454 144.0 51.760536 160.0 51.804935 172.0 51.984158 176.0 52.203945 160.0 52.783638 200.0 53.129799 180.0 53.529499 160.0 53.799904 192.0 53.866405 144.0 53.924854 144.0 54.373016 160.0 54.519875 184.0 54.803875 192.0 55.587566 188.0 55.92046 152.0 55.972565 164.0 56.184208 164.0 56.225986 160.0 56.273754 320.0 56.583237 156.0 56.652126 164.0 56.910084 212.0 57.451893 160.0 58.547649 232.0 59.297916 152.0 59.561821 176.0 59.67466 216.0 59.793987 172.0 59.870964 188.0 60.060535 160.0 60.148205 196.0 60.391075 164.0 60.617104 240.0 60.649651 196.0 61.263447 228.0 61.332012 144.0 61.381897 152.0 61.430248 212.0 61.736378 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268.0 308.273834 416.0 308.326263 232.0 308.362274 324.0 308.417572 244.0 308.491028 144.0 308.530273 112.0 308.572083 116.0 308.667633 256.0 308.8302 104.0 308.980957 148.0 309.021729 144.0 309.099274 116.0 309.126801 344.0 309.178925 160.0 309.286041 168.0 309.457825 140.0 309.663544 120.0 312.31839 144.0 313.422028 104.0 317.033081 160.0 317.636078 116.0 318.134735 160.0 351.180786 176.0 404.985626 172.0 437.682526 148.0 500.914978 204.0 512.770813 156.0 577.372742 164.0 803.799927 144.0 829.576111 140.0 928.925354 196.0 939.900696 152.0 1100.686646 152.0 1125.573975 164.0 1222.416382 140.0 1252.296265 144.0 1269.639771 188.0 1304.433105 172.0 1346.509521 184.0 1382.629639 188.0 1389.609741 216.0 1447.204102 192.0 1490.521729 140.0 1528.729858 144.0 1536.693237 180.0 1543.949829 140.0 1544.708496 228.0 1589.165405 148.0 1597.968628 168.0 1599.711426 160.0 1624.098877 192.0 1628.457153 144.0 1629.404907 172.0 1639.801392 152.0 1664.223389 172.0 1664.661865 208.0 1668.000977 148.0 1688.196167 172.0 1696.850952 152.0 1708.702026 180.0 1715.652832 148.0 1730.921265 144.0 1731.832153 172.0 1740.216064 168.0 1748.904419 156.0 1752.017456 164.0 1758.855347 148.0 1762.997803 252.0 1774.46521 180.0 1782.943115 140.0 1786.398804 148.0 1789.04126 144.0 1795.976196 192.0 1804.437622 196.0 1808.777344 176.0 1815.40271 180.0 1820.740601 144.0 1832.572998 212.0 1850.928467 148.0 1852.187378 148.0 1855.735229 184.0 1864.877563 180.0 1865.24707 192.0 1875.076416 156.0 1885.977173 148.0 1890.785889 144.0 1894.483154 156.0 1901.827637 152.0 1902.921509 188.0 1909.429932 200.0 1918.807983 200.0 1918.973633 152.0 1932.957642 164.0 1935.040771 224.0 1938.11499 180.0 1943.086304 240.0 1944.095337 168.0 1944.262085 172.0 1951.631958 184.0 1957.88855 200.0 1960.910278 148.0 1965.716553 196.0 1967.481812 144.0 1978.240356 144.0 1984.326538 156.0 1987.067017 160.0 END IONS BEGIN IONS PEPMASS=326.211 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_G2_H11_BD7_01_15731.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ifenprodil [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079147 SCANS=1124 45.058651 108.0 45.482464 140.0 45.764782 172.0 46.348289 144.0 47.067852 156.0 47.085606 140.0 47.153915 172.0 47.193558 152.0 47.531883 188.0 47.575806 164.0 47.904472 168.0 48.252247 180.0 48.389214 196.0 48.92511 156.0 49.135548 164.0 49.449894 176.0 49.562405 148.0 50.893524 140.0 50.970226 212.0 51.824928 196.0 52.022842 232.0 52.172249 140.0 52.205318 156.0 52.576996 148.0 53.440643 144.0 54.716908 188.0 55.152081 144.0 55.627567 156.0 55.776112 212.0 56.242332 160.0 56.451492 156.0 56.545742 176.0 57.314621 172.0 58.038643 228.0 58.573597 168.0 59.224297 180.0 60.466812 156.0 61.047024 224.0 62.004002 192.0 62.295845 164.0 62.427872 140.0 62.555313 172.0 62.640347 180.0 63.310028 160.0 64.608864 164.0 64.86348 156.0 65.961296 156.0 65.996864 176.0 66.294701 152.0 67.44072 152.0 67.548386 152.0 67.667847 204.0 69.083183 144.0 69.195724 184.0 69.333206 160.0 69.618546 172.0 69.834595 172.0 69.912788 144.0 69.932762 152.0 70.239349 180.0 70.262703 156.0 71.065781 188.0 71.258858 180.0 71.391647 200.0 71.790764 148.0 71.891975 200.0 73.046906 116.0 73.239838 196.0 73.292656 168.0 73.398834 212.0 73.488731 140.0 74.471352 164.0 74.906525 144.0 75.543503 156.0 76.186653 212.0 76.466599 140.0 76.548424 148.0 76.611122 176.0 77.327034 140.0 78.220436 164.0 78.548187 144.0 78.560539 148.0 78.86248 180.0 79.335106 144.0 80.09388 180.0 80.125938 164.0 80.305984 160.0 80.63092 188.0 80.870583 184.0 81.071167 192.0 81.194862 140.0 81.315063 180.0 81.573715 144.0 82.353928 180.0 82.881027 272.0 83.076164 200.0 83.101562 172.0 83.139671 172.0 84.117058 204.0 84.237579 164.0 84.627113 184.0 85.261803 152.0 85.84906 220.0 85.865654 176.0 86.055725 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329.347504 264.0 329.411346 276.0 329.461029 120.0 329.526428 100.0 329.591858 176.0 329.639496 124.0 329.695435 188.0 329.727814 128.0 329.967957 128.0 330.018463 132.0 330.146454 148.0 330.214783 128.0 330.280609 220.0 330.372162 108.0 330.425476 176.0 330.639069 128.0 330.965851 124.0 333.363251 96.0 334.161438 104.0 334.455078 140.0 338.737274 104.0 400.838318 140.0 435.943207 148.0 443.933228 140.0 460.72876 168.0 610.664429 100.0 1057.75293 104.0 1242.937744 232.0 1283.547607 148.0 1329.065918 152.0 1416.355713 168.0 1418.446289 160.0 1450.406738 148.0 1480.340698 260.0 1492.033936 148.0 1513.513672 188.0 1517.480591 168.0 1531.888916 180.0 1583.511353 236.0 1608.326172 168.0 1611.192871 156.0 1615.325806 144.0 1627.780396 148.0 1633.092529 268.0 1652.25061 164.0 1662.411133 212.0 1667.251099 144.0 1668.006958 220.0 1674.540649 168.0 1698.989258 184.0 1712.156982 204.0 1718.537231 140.0 1720.088623 220.0 1727.128662 216.0 1733.644409 160.0 1737.15979 184.0 1747.918823 144.0 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311.017731 428.0 311.063019 372.0 311.135864 82364.0 311.231445 176.0 311.267914 196.0 311.297211 148.0 311.339142 236.0 311.378693 160.0 311.443817 160.0 311.529114 196.0 311.569611 172.0 311.608276 348.0 311.668365 184.0 311.717316 176.0 311.774689 160.0 311.822906 320.0 311.863037 216.0 311.923462 172.0 311.996704 156.0 312.064789 380.0 312.130615 140296.0 312.215027 104.0 312.297485 100.0 312.353943 344.0 312.38089 228.0 312.431274 260.0 312.485382 244.0 312.546295 104.0 312.65567 124.0 312.709259 996.0 312.755219 276.0 312.794037 164.0 312.848633 272.0 312.880066 228.0 312.92926 200.0 312.96817 332.0 312.99765 216.0 313.041748 256.0 313.132355 18000.0 313.185059 540.0 313.268616 344.0 313.329071 224.0 313.368408 272.0 313.42746 196.0 313.457489 184.0 313.629547 188.0 313.652588 152.0 313.811554 156.0 313.847931 124.0 313.938293 96.0 313.972412 148.0 314.125488 132.0 314.178223 132.0 314.216248 228.0 314.316895 160.0 314.370544 120.0 314.384186 132.0 314.482178 124.0 314.753876 156.0 314.81781 136.0 314.859375 196.0 315.057526 184.0 315.116821 188.0 315.177368 96.0 315.213287 144.0 315.322021 264.0 315.405548 160.0 315.649902 108.0 315.682556 104.0 316.368439 116.0 316.51825 132.0 317.326385 140.0 324.506714 140.0 325.161102 104.0 325.238098 100.0 327.838348 96.0 329.775208 108.0 330.615845 184.0 331.592163 96.0 334.663239 144.0 345.445892 152.0 361.690613 156.0 372.41272 156.0 387.993347 140.0 403.273468 140.0 455.494293 144.0 481.050629 112.0 534.218262 216.0 567.378601 148.0 657.313599 152.0 705.360901 144.0 745.518799 176.0 921.822632 112.0 1134.225098 156.0 1166.525391 208.0 1279.07605 188.0 1280.193848 160.0 1311.005249 168.0 1372.333374 112.0 1387.912231 152.0 1395.887085 156.0 1400.940674 140.0 1416.133911 160.0 1444.904297 236.0 1483.423584 152.0 1502.526123 204.0 1502.641846 176.0 1538.169189 160.0 1554.047852 168.0 1584.235352 184.0 1584.710693 200.0 1643.415161 208.0 1644.31897 272.0 1647.556885 152.0 1670.929688 168.0 1671.377197 168.0 1674.918579 184.0 1680.290649 236.0 1710.826538 184.0 1721.925049 152.0 1730.640869 196.0 1767.857788 172.0 1774.676147 240.0 1778.459473 184.0 1781.398438 156.0 1785.87854 180.0 1791.577271 184.0 1793.987427 196.0 1794.914795 180.0 1797.95166 156.0 1815.836548 140.0 1816.67627 192.0 1820.775879 148.0 1821.956543 268.0 1826.427856 164.0 1867.776367 180.0 1869.763916 148.0 1904.044312 124.0 1904.842041 200.0 1911.127563 188.0 1913.02478 148.0 1918.242676 168.0 1930.876953 140.0 1935.838867 156.0 1938.300415 144.0 1939.185425 192.0 1941.666626 196.0 1956.648315 144.0 1958.409546 252.0 1961.440552 160.0 1963.944702 148.0 1967.580322 168.0 1967.686279 152.0 1973.317627 180.0 1974.392822 192.0 END IONS BEGIN IONS PEPMASS=328.121 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Loxapine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079149 SCANS=1160 44.960617 148.0 45.086155 148.0 47.294933 268.0 49.97916 192.0 56.427738 160.0 56.836636 196.0 80.928108 164.0 83.392365 172.0 85.240005 188.0 93.036377 156.0 99.090202 140.0 100.231155 144.0 102.330261 192.0 109.031151 180.0 109.04525 196.0 109.370979 140.0 121.029068 160.0 123.057732 328.0 123.606644 192.0 124.065109 196.0 127.491341 192.0 134.0457 136.0 135.062027 200.0 136.06868 220.0 137.037003 216.0 139.252289 144.0 147.060822 216.0 148.063324 152.0 148.12384 168.0 149.071594 156.0 150.077011 232.0 151.037155 196.0 159.051468 216.0 159.0802 120.0 161.07428 256.0 163.089905 712.0 163.14122 176.0 164.027039 172.0 164.051529 176.0 164.092194 144.0 171.010239 160.0 176.102051 160.0 178.105515 276.0 184.014786 152.0 185.980103 144.0 192.043488 160.0 192.118439 960.0 193.050919 504.0 193.128906 256.0 193.627136 148.0 194.052368 128.0 200.026306 136.0 202.021866 140.0 206.479034 152.0 207.084808 200.0 208.095261 152.0 208.505936 204.0 209.086868 180.0 217.049637 164.0 217.360565 148.0 220.047836 184.0 227.049622 176.0 228.018631 1120.0 229.022629 268.0 229.533554 144.0 230.01973 416.0 232.035889 236.0 233.162277 120.0 234.07518 136.0 234.170166 140.0 234.252457 184.0 235.084473 224.0 236.09639 152.0 236.772293 140.0 239.090149 156.0 243.034348 132.0 243.06105 140.0 244.051895 320.0 246.026291 132.0 247.894394 176.0 257.416351 188.0 260.584137 160.0 261.105255 176.0 268.042328 156.0 269.753387 152.0 271.063965 8756.0 272.068237 1880.0 272.43634 200.0 273.060394 3176.0 274.059601 388.0 292.748505 156.0 296.420685 140.0 297.079498 2264.0 298.085938 344.0 299.08017 372.0 299.195892 188.0 300.085175 132.0 301.779968 140.0 310.198059 148.0 313.122833 328.0 325.225189 288.0 326.232697 296.0 326.312958 140.0 326.701355 152.0 326.748108 204.0 327.224579 156.0 328.122345 16768.0 328.411835 256.0 328.757629 116.0 328.834473 160.0 329.123474 2816.0 329.465546 188.0 330.019348 432.0 330.061493 140.0 330.119049 3304.0 330.150665 14376.0 330.390717 128.0 330.531281 120.0 330.656982 104.0 330.965637 128.0 331.04892 120.0 331.126343 532.0 331.153595 3040.0 331.38385 148.0 332.047211 156.0 332.082031 152.0 333.147003 140.0 333.511505 116.0 1597.995239 168.0 1688.771484 164.0 1865.499634 144.0 END IONS BEGIN IONS PEPMASS=164.565 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Loxapine [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079150 SCANS=1163 46.588573 232.0 47.988686 212.0 50.332958 156.0 50.883739 192.0 56.261211 224.0 56.457645 144.0 56.911682 196.0 59.425156 176.0 67.143517 196.0 68.475792 188.0 69.889702 244.0 70.097847 152.0 77.322014 192.0 80.217064 144.0 82.352371 172.0 82.511391 176.0 93.097824 140.0 99.090721 312.0 99.920555 232.0 100.576172 172.0 101.059784 160.0 101.107529 1780.0 102.110771 136.0 107.852959 176.0 111.595055 180.0 113.031456 208.0 114.047295 212.0 120.039223 212.0 121.548645 188.0 123.451797 152.0 124.982368 164.0 127.087151 140.0 132.05751 184.0 134.262314 160.0 137.036804 368.0 138.044296 416.0 139.044403 360.0 140.053543 252.0 141.058273 184.0 142.043411 208.0 143.345062 176.0 145.109039 160.0 146.517395 208.0 147.555145 144.0 148.560181 196.0 149.01416 160.0 149.325302 152.0 152.063538 488.0 157.611465 172.0 160.223312 148.0 163.049713 144.0 163.192062 152.0 164.049179 2652.0 164.564941 8420.0 165.065018 2832.0 165.561783 1324.0 166.065536 756.0 167.086868 1204.0 168.050858 188.0 169.053009 196.0 173.014374 244.0 174.011688 560.0 174.565613 168.0 176.006973 144.0 177.006485 164.0 185.074661 168.0 190.334503 176.0 191.071106 152.0 192.047394 148.0 192.996216 176.0 193.052444 9452.0 194.055542 1652.0 195.059235 336.0 196.039093 212.0 197.042999 144.0 200.028168 880.0 201.010406 180.0 201.069672 140.0 202.023483 176.0 209.081116 160.0 210.053375 156.0 215.014847 152.0 220.038223 220.0 221.100143 152.0 227.004105 224.0 228.021408 9140.0 228.105621 160.0 229.025665 1312.0 230.018967 2532.0 231.019516 384.0 231.046722 152.0 246.033203 460.0 248.030884 152.0 249.03949 148.0 259.037872 148.0 743.504822 140.0 1357.342407 272.0 1427.640381 216.0 1780.190796 164.0 1815.304077 140.0 1887.311646 152.0 1911.286133 152.0 1936.988159 164.0 1960.085327 148.0 END IONS BEGIN IONS PEPMASS=311.113 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Picrotin - Picrotoxinin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079151 SCANS=1104 46.621109 180.0 49.977673 168.0 51.61459 228.0 52.795212 184.0 53.100792 152.0 59.322445 156.0 60.157757 164.0 61.828686 228.0 78.588875 200.0 79.165123 140.0 83.497681 148.0 87.73114 148.0 91.054207 160.0 92.059937 196.0 93.759453 180.0 95.053169 168.0 95.082283 172.0 97.282066 156.0 100.236969 180.0 103.058205 168.0 105.068802 324.0 105.0886 156.0 106.071236 120.0 107.050797 280.0 107.087303 316.0 109.113152 156.0 110.100822 188.0 110.556564 192.0 111.002518 156.0 111.048897 512.0 113.985481 152.0 114.15979 144.0 115.056816 284.0 116.060631 208.0 117.04435 192.0 117.068039 196.0 117.205894 152.0 119.04882 164.0 119.086617 600.0 121.026688 264.0 121.059532 296.0 123.00972 140.0 123.044167 292.0 124.63752 144.0 125.055222 172.0 128.060928 300.0 128.664658 160.0 129.069778 416.0 130.077011 160.0 131.055817 192.0 131.081604 204.0 132.057312 200.0 132.17627 188.0 133.038025 256.0 133.065155 180.0 133.1008 376.0 135.045273 812.0 135.079788 496.0 136.046051 180.0 137.022797 164.0 137.057587 412.0 139.034927 168.0 139.072647 144.0 141.068451 164.0 142.080338 488.0 143.08223 280.0 144.053284 136.0 144.086868 156.0 145.065506 1312.0 145.101562 956.0 146.069641 512.0 146.105423 176.0 146.840149 160.0 146.922165 164.0 147.038818 132.0 147.080261 448.0 147.116806 492.0 148.084198 268.0 148.127106 144.0 149.026062 184.0 149.062515 164.0 149.094238 332.0 149.132065 360.0 151.041306 380.0 151.071518 172.0 151.108215 156.0 152.115433 164.0 153.052307 304.0 155.010925 196.0 155.075348 240.0 157.10112 1048.0 158.076538 136.0 159.082458 680.0 159.118881 444.0 159.189301 184.0 160.086411 180.0 161.057175 1192.0 161.095032 396.0 162.063522 300.0 163.07402 804.0 163.116333 204.0 164.110931 144.0 165.093857 124.0 166.099167 212.0 167.083542 144.0 168.076385 144.0 168.983292 148.0 169.058701 168.0 169.10083 120.0 171.045563 304.0 171.077637 144.0 172.085434 120.0 172.460129 140.0 172.528091 212.0 173.058487 608.0 173.094894 428.0 173.211075 160.0 174.062469 120.0 174.100464 120.0 174.504852 184.0 175.072266 228.0 175.112076 1784.0 176.115799 140.0 177.056519 184.0 177.093307 184.0 177.125061 172.0 178.122818 148.0 179.034546 136.0 179.067795 412.0 181.024506 188.0 181.043243 188.0 183.043701 164.0 183.073029 152.0 184.016541 428.0 184.084686 192.0 185.028336 148.0 185.093842 812.0 186.008148 272.0 186.063339 176.0 186.101959 212.0 187.018082 144.0 187.073547 660.0 187.11293 1060.0 187.151474 244.0 187.720963 144.0 188.075638 140.0 188.116577 144.0 189.054855 1208.0 189.0905 392.0 191.071243 948.0 191.106873 968.0 193.084763 304.0 193.121231 564.0 194.095154 204.0 194.124039 288.0 197.039597 160.0 197.104141 148.0 201.088211 364.0 202.088867 156.0 202.984512 152.0 203.072418 172.0 203.106903 1648.0 204.111481 304.0 205.089569 148.0 205.122803 552.0 206.107544 148.0 206.129944 480.0 207.064896 524.0 207.106537 164.0 208.069595 172.0 209.080322 544.0 211.078323 432.0 212.078674 264.0 213.089798 288.0 215.030792 220.0 219.101791 244.0 220.105286 276.0 220.774368 164.0 221.116806 548.0 221.760223 144.0 223.072464 168.0 224.295593 168.0 229.062897 180.0 229.085297 832.0 230.088333 160.0 230.47493 140.0 231.103638 612.0 232.107727 396.0 233.085968 140.0 234.074097 164.0 235.064423 536.0 237.109756 288.0 239.046677 192.0 241.08194 160.0 245.178345 140.0 247.09668 1552.0 248.098419 464.0 249.112549 1040.0 250.117783 168.0 251.090485 192.0 252.099289 172.0 253.070572 288.0 257.079407 868.0 260.654419 172.0 265.106171 1484.0 266.110687 296.0 267.12381 152.0 271.084137 140.0 275.094025 552.0 275.97641 116.0 276.210297 180.0 283.12323 152.0 292.962616 160.0 293.101349 2180.0 294.107635 416.0 294.15625 116.0 294.193756 156.0 295.104218 160.0 309.131165 108.0 309.166656 156.0 309.206329 180.0 309.917175 180.0 310.132812 1200.0 310.190552 196.0 311.115997 648.0 312.129242 516.0 312.157837 480.0 312.269165 148.0 1156.424805 184.0 1224.602539 156.0 1314.610107 140.0 1493.697021 168.0 1580.117676 144.0 1697.179077 200.0 1721.643188 180.0 1780.817749 188.0 1829.932861 176.0 1852.932861 156.0 1949.425903 216.0 END IONS BEGIN IONS PEPMASS=345.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CLOTRIMAZOLE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079152 SCANS=1273 45.18103 264.0 45.276066 180.0 45.880726 220.0 46.053452 180.0 46.667339 144.0 46.875156 124.0 47.673405 160.0 47.703644 148.0 47.777905 268.0 48.010685 148.0 48.23159 200.0 48.594421 156.0 48.769394 188.0 51.908154 172.0 52.780769 236.0 53.83868 140.0 54.109188 168.0 54.163372 192.0 55.119663 164.0 55.164001 172.0 56.596737 144.0 57.337322 248.0 57.433815 152.0 57.49115 200.0 57.982655 148.0 58.360638 224.0 60.106411 184.0 62.738159 208.0 62.870651 180.0 63.27055 140.0 63.797245 168.0 67.497795 204.0 67.622704 136.0 69.194183 176.0 70.056099 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196.0 1927.751099 168.0 1929.275024 340.0 1931.956665 196.0 1933.102905 148.0 1935.221069 192.0 1935.527588 212.0 1940.013306 156.0 1943.758423 188.0 1946.189697 216.0 1947.436768 156.0 1947.75293 140.0 1949.562256 128.0 1954.601562 160.0 1957.578003 116.0 1957.955444 160.0 1958.343018 204.0 1958.774536 144.0 1959.188599 172.0 1959.567505 268.0 1962.50415 164.0 1962.599365 216.0 1963.022583 208.0 1964.486694 180.0 1966.322021 144.0 1969.421021 140.0 1972.716919 176.0 1975.015991 152.0 1976.741089 204.0 1977.723511 188.0 1981.300903 148.0 1983.188354 276.0 1984.110352 148.0 1987.977539 276.0 1993.083374 152.0 1993.776489 156.0 1997.894409 132.0 1998.080078 188.0 1998.711792 180.0 1999.032104 192.0 1999.628418 188.0 2002.032104 184.0 2002.566406 144.0 END IONS BEGIN IONS PEPMASS=319.163 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Fluvoxamine [M+H] PI=Dorrestein 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152.0 335.105194 508.0 337.114868 140.0 377.941315 156.0 END IONS BEGIN IONS PEPMASS=201.16 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="N,N'-DIACETYL-1,6-DIAMINOHEXANE" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)NCCCCCCNC(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079155 SCANS=1004 45.206516 144.0 46.223858 244.0 46.833431 180.0 46.943821 212.0 48.1101 168.0 48.239952 148.0 48.851505 164.0 49.204086 164.0 49.397926 176.0 49.817486 164.0 51.008759 256.0 51.227901 164.0 52.027313 152.0 52.492046 148.0 53.151661 160.0 53.655018 256.0 54.669975 188.0 55.853607 160.0 55.936935 164.0 56.341064 152.0 56.595318 164.0 58.034275 168.0 58.348557 144.0 58.426117 220.0 58.677406 196.0 62.31332 152.0 62.553936 196.0 64.284714 188.0 64.41404 216.0 64.860474 144.0 65.298805 332.0 66.013237 172.0 66.860733 144.0 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216.0 1943.049561 168.0 1944.660522 180.0 1948.032349 164.0 1955.207031 184.0 1957.258057 180.0 1961.927612 176.0 1969.551758 184.0 1978.828247 184.0 1987.47876 164.0 2003.366333 176.0 END IONS BEGIN IONS PEPMASS=230.055 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC(=N)NC(=O)c1nc(Cl)c(N)nc1N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079156 SCANS=971 45.65324 236.0 46.652454 144.0 49.851212 232.0 50.669594 144.0 53.523781 152.0 59.74025 140.0 61.383575 156.0 62.062202 188.0 65.273087 152.0 81.214851 184.0 82.62896 204.0 88.780243 172.0 90.987915 212.0 91.261505 152.0 93.363045 164.0 94.781876 148.0 98.141991 208.0 99.316681 160.0 100.989792 188.0 105.405281 160.0 107.033958 164.0 107.153419 156.0 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140.0 390.786804 136.0 390.867432 168.0 390.934845 216.0 391.102966 116.0 391.202759 628.0 391.393707 212.0 391.448547 220.0 391.479492 124.0 391.656525 108.0 391.693573 308.0 391.743622 240.0 391.779663 244.0 391.83197 144.0 391.89621 220.0 392.01001 124.0 392.060638 180.0 392.242004 160.0 392.372681 108.0 392.586823 140.0 392.635895 188.0 392.701874 140.0 393.172791 132.0 395.546387 132.0 402.747681 108.0 452.737457 140.0 560.709106 156.0 569.096069 172.0 595.528809 140.0 657.910767 148.0 674.012329 140.0 694.833984 148.0 816.461426 152.0 1082.8396 140.0 1198.55542 164.0 1571.901367 172.0 1747.373169 188.0 1775.346924 188.0 1803.086426 192.0 1953.63855 176.0 1987.183716 152.0 END IONS BEGIN IONS PEPMASS=383.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Loratadine 79794-75-5 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079159 SCANS=1741 47.425114 148.0 87.258522 204.0 94.650253 152.0 107.964729 188.0 124.076683 132.0 180.984848 148.0 181.046432 140.0 186.00174 160.0 206.093384 156.0 226.035751 200.0 227.048599 924.0 228.048965 156.0 229.05188 308.0 230.054138 176.0 232.116165 160.0 278.179382 176.0 282.095001 168.0 286.927704 160.0 306.2117 156.0 310.093292 168.0 311.131561 196.0 317.858826 160.0 326.867249 172.0 331.090851 148.0 337.111084 440.0 338.105957 272.0 340.926361 192.0 366.14502 172.0 382.273407 216.0 383.152435 2632.0 384.155182 576.0 385.151062 1012.0 385.272552 176.0 386.161346 216.0 387.156952 100.0 387.429871 144.0 389.253662 152.0 END IONS BEGIN IONS PEPMASS=233.599 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_A2_B11_BD8_01_15734.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Cisapride [M+2H] 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208.0 1848.647949 160.0 1850.017334 196.0 1851.866943 144.0 1852.971924 160.0 1855.414429 144.0 1855.911743 164.0 1856.76062 156.0 1857.789917 188.0 1859.128418 216.0 1859.411621 156.0 1860.415894 172.0 1865.518677 172.0 1866.911499 140.0 1868.743652 156.0 1869.423462 156.0 1870.103394 184.0 1872.901611 188.0 1876.71936 152.0 1877.641968 180.0 1880.61853 152.0 1880.877441 160.0 1883.80481 176.0 1883.89978 160.0 1884.452759 180.0 1884.927979 152.0 1885.325439 180.0 1885.792114 140.0 1886.345337 156.0 1887.841064 176.0 1890.61792 224.0 1890.860352 188.0 1892.877319 200.0 1895.449951 148.0 1897.469482 164.0 1903.126343 140.0 1903.386841 156.0 1903.612549 200.0 1909.722168 192.0 1910.913818 176.0 1911.566406 152.0 1914.700439 196.0 1916.128906 148.0 1916.233521 148.0 1916.526611 172.0 1918.900391 140.0 1919.031128 168.0 1921.298706 256.0 1922.075195 172.0 1922.773315 216.0 1923.20105 148.0 1924.929565 184.0 1925.156616 152.0 1925.226562 144.0 1925.392456 196.0 1925.628296 156.0 1934.298462 180.0 1937.428101 184.0 1938.281128 224.0 1938.470825 172.0 1939.250732 160.0 1939.452393 196.0 1942.731812 192.0 1946.145874 200.0 1946.400513 160.0 1947.744141 152.0 1948.051636 164.0 1948.359131 216.0 1950.925171 172.0 1952.006592 212.0 1952.279175 160.0 1952.727783 148.0 1953.07959 180.0 1954.135254 152.0 1957.59436 168.0 1958.272583 212.0 1958.809814 208.0 1959.470947 160.0 1960.0354 104.0 1960.395752 196.0 1960.827515 216.0 1963.186157 160.0 1964.098633 164.0 1964.389648 160.0 1967.584229 156.0 1969.005859 164.0 1969.288574 176.0 1969.553467 144.0 1970.837402 108.0 1971.196777 184.0 1974.025391 176.0 1974.109619 220.0 1975.475952 144.0 1977.342896 168.0 1977.626099 164.0 1978.068726 180.0 1980.217041 140.0 1981.070679 196.0 1983.241577 156.0 1987.879883 140.0 1988.066284 192.0 1992.90564 148.0 1995.163086 164.0 1996.087769 348.0 1999.058838 236.0 1999.370239 180.0 2000.545166 140.0 2000.972534 156.0 2001.088257 160.0 2001.871826 144.0 END IONS BEGIN IONS PEPMASS=199.123 CHARGE=1 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1992.135864 208.0 1998.54541 240.0 1999.524658 212.0 1999.89856 204.0 1999.99646 200.0 2001.109131 180.0 2002.774414 140.0 END IONS BEGIN IONS PEPMASS=360.193 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LOBELINE HYDROCHLORIDE [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079166 SCANS=1159 88.639854 168.0 98.097694 316.0 98.382919 196.0 101.006027 224.0 110.904686 200.0 112.767403 140.0 114.162392 168.0 120.083145 156.0 121.829895 160.0 128.884277 144.0 134.999344 188.0 135.057159 184.0 137.973236 200.0 141.978531 156.0 143.047241 700.0 144.053268 324.0 149.021835 160.0 150.32695 180.0 153.61467 256.0 158.96405 160.0 187.152267 180.0 190.024841 176.0 192.953094 160.0 192.982895 140.0 204.067169 172.0 211.147293 152.0 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252.880112 140.0 253.897095 180.0 256.135651 196.0 257.131561 116.0 258.149475 892.0 258.20285 172.0 259.148376 520.0 259.206451 488.0 259.244812 3476.0 260.1633 1388.0 260.24826 328.0 261.171875 336.0 261.264191 120.0 262.083862 140.0 262.17569 192.0 262.822235 156.0 269.226379 6300.0 269.496368 104.0 270.148865 420.0 270.230255 848.0 271.15329 252.0 271.231262 420.0 272.163269 1004.0 273.173096 144.0 274.178223 932.0 274.447632 188.0 275.180695 328.0 276.024139 116.0 276.196381 568.0 276.234314 220.0 278.89032 156.0 280.179993 156.0 280.941498 156.0 284.161743 940.0 285.168793 140.0 286.179749 432.0 286.250519 196.0 286.931152 196.0 287.062653 148.0 287.162567 228.0 287.237183 12428.0 288.20163 352.0 288.240143 2884.0 289.197388 284.0 289.243927 848.0 289.764893 136.0 290.205292 96.0 297.165192 176.0 298.181824 564.0 299.177185 128.0 300.193878 296.0 301.189484 156.0 302.210419 408.0 303.218994 264.0 304.232483 140.0 305.227295 116.0 309.585388 144.0 312.196869 728.0 313.201538 284.0 314.207275 292.0 315.220856 140.0 316.223419 660.0 317.23587 240.0 318.128632 144.0 318.242279 320.0 320.244324 152.0 321.278046 156.0 326.216766 340.0 327.211975 248.0 329.224884 156.0 330.246124 280.0 340.228851 352.0 341.236877 336.0 342.239655 200.0 354.23999 292.0 355.28537 144.0 357.536041 140.0 359.910889 204.0 368.258942 344.0 369.258026 140.0 378.281464 448.0 379.283691 128.0 394.271576 140.0 395.218567 192.0 395.316498 148.0 396.056 132.0 396.116943 132.0 396.226227 140.0 396.290253 16456.0 396.381683 104.0 397.292389 4488.0 397.416595 176.0 397.631866 96.0 398.218475 156.0 398.298309 1136.0 399.308563 324.0 399.805695 116.0 954.912476 172.0 1024.483765 180.0 1127.80896 176.0 1219.89563 140.0 1235.320801 152.0 1284.237915 208.0 1290.786743 196.0 1327.983765 144.0 1381.102539 164.0 1395.087646 256.0 1403.508057 164.0 1422.338257 148.0 1484.953247 244.0 1494.917358 224.0 1502.221313 148.0 1581.871582 168.0 1587.671265 172.0 1594.045776 164.0 1594.602051 200.0 1610.840698 140.0 1613.062134 160.0 1622.508301 140.0 1640.693237 160.0 1649.637817 172.0 1660.804077 176.0 1666.177979 204.0 1690.148438 156.0 1703.750122 180.0 1720.608154 180.0 1737.681885 144.0 1770.206055 156.0 1773.833862 160.0 1780.327759 192.0 1796.386841 152.0 1802.634644 164.0 1815.442505 216.0 1816.400879 176.0 1823.643555 164.0 1849.307861 220.0 1855.595459 148.0 1855.998413 168.0 1873.807129 200.0 1877.1427 152.0 1902.163574 164.0 1914.300781 152.0 1920.741333 152.0 1926.127075 192.0 1926.755981 164.0 1950.978882 144.0 1960.334961 160.0 1962.812012 160.0 1963.711426 152.0 1990.961304 152.0 1997.707397 160.0 2001.391968 148.0 END IONS BEGIN IONS PEPMASS=298.126 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Duloxetine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNCC[C@H](Oc1cccc2ccccc12)c3cccs3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079168 SCANS=1191 49.162247 160.0 57.083031 172.0 93.441963 168.0 97.012444 212.0 97.068451 180.0 101.964249 244.0 115.05191 196.0 123.025085 464.0 124.035034 1212.0 124.078522 184.0 128.058395 152.0 129.07019 440.0 129.866547 168.0 141.130554 160.0 147.031113 148.0 149.291382 188.0 153.061096 276.0 154.068207 1348.0 155.078186 768.0 155.120346 148.0 156.076324 264.0 157.062149 540.0 158.066681 304.0 165.063751 312.0 178.080261 164.0 182.952728 172.0 183.08252 636.0 184.081253 352.0 198.964371 144.0 200.421249 200.0 211.048477 176.0 212.053116 140.0 221.043869 152.0 221.097366 180.0 226.049255 172.0 229.895721 152.0 233.103485 192.0 238.039001 160.0 239.052002 96.0 240.051483 168.0 249.083664 188.0 250.968765 144.0 257.2435 176.0 258.178284 164.0 267.082855 624.0 268.09021 452.0 269.075012 132.0 275.255859 148.0 297.034637 204.0 297.858429 204.0 298.124664 2760.0 299.130219 596.0 1585.799316 168.0 1687.595337 176.0 1741.748535 164.0 1765.953613 180.0 1840.9198 168.0 1848.471191 144.0 1947.937134 144.0 END IONS BEGIN IONS PEPMASS=304.154 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Benzeneacetic acid, Alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, [7(S)-(1Alpha,2 ,4 ,5Alpha,7 )]- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1[C@H]2CC(C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079169 SCANS=1003 45.262825 172.0 45.457191 144.0 45.649288 188.0 45.9011 168.0 46.01984 172.0 46.077915 144.0 46.099537 148.0 47.059895 172.0 47.166451 204.0 47.445713 152.0 47.813835 180.0 49.085648 164.0 49.506203 268.0 49.607082 308.0 50.118656 164.0 50.757561 160.0 51.175304 144.0 51.218025 140.0 51.516159 148.0 51.65625 212.0 51.891117 204.0 52.100651 172.0 52.503681 148.0 53.369637 216.0 53.520962 228.0 53.57048 168.0 54.252937 188.0 54.487751 220.0 54.979553 200.0 55.006123 192.0 55.224808 172.0 56.235149 164.0 56.302334 192.0 56.602909 144.0 56.692791 220.0 57.354088 232.0 57.696758 180.0 58.204323 152.0 59.400864 192.0 59.552826 208.0 59.749584 168.0 59.84655 144.0 60.53368 160.0 61.109547 184.0 61.173351 144.0 62.005878 168.0 62.560524 180.0 63.131516 236.0 63.199535 184.0 63.253345 164.0 63.430756 148.0 64.411919 140.0 64.489258 156.0 65.323059 208.0 65.887283 244.0 66.024681 168.0 66.100708 148.0 66.183266 140.0 68.548584 204.0 68.594002 180.0 68.726669 192.0 69.515968 184.0 69.741837 156.0 69.888176 244.0 70.013023 140.0 70.167992 160.0 70.251373 152.0 70.396584 172.0 71.175232 164.0 71.198738 184.0 71.316345 196.0 71.397049 172.0 71.9244 172.0 72.353775 156.0 72.507919 140.0 72.765755 144.0 72.986633 200.0 73.141449 164.0 73.398697 148.0 73.571022 172.0 74.10804 152.0 74.325798 184.0 74.392731 188.0 74.653893 144.0 74.691727 196.0 74.839729 156.0 74.90345 164.0 75.374443 152.0 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122.32901 168.0 122.555855 144.0 122.661636 144.0 122.844658 176.0 123.067467 288.0 123.239845 180.0 123.328239 204.0 123.985565 184.0 124.160706 184.0 124.431412 236.0 124.657967 148.0 125.018219 172.0 125.572952 196.0 126.739868 148.0 126.829514 200.0 126.977486 196.0 127.540718 112.0 128.157654 188.0 129.230133 160.0 129.442902 152.0 129.535751 176.0 129.794113 232.0 130.595779 144.0 130.811935 252.0 130.836975 196.0 130.873413 188.0 131.895447 200.0 132.932922 168.0 133.293442 164.0 133.923798 176.0 134.290268 164.0 135.03627 220.0 135.101028 156.0 135.191269 200.0 135.90033 164.0 136.627518 164.0 136.788086 148.0 137.146805 200.0 137.21907 188.0 137.828247 276.0 137.973145 144.0 138.043488 504.0 138.063507 180.0 138.092239 78248.0 138.162094 124.0 138.304153 144.0 138.355774 108.0 138.476639 188.0 138.666794 120.0 138.708923 156.0 138.762222 96.0 139.094727 6532.0 139.12706 128.0 139.229736 160.0 139.966019 124.0 140.044189 172.0 140.098831 692.0 140.240082 136.0 140.263458 112.0 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152.0 1986.444458 144.0 1992.036987 168.0 1992.845337 140.0 1996.125244 144.0 1996.810059 168.0 1998.108765 140.0 2000.769653 152.0 2000.867676 192.0 2001.918335 180.0 END IONS BEGIN IONS PEPMASS=207.08 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=diphenylcyclopropenone [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=c1c(c1c2ccccc2)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079170 SCANS=1345 50.504005 164.0 51.379059 148.0 54.072716 152.0 55.658966 168.0 56.505562 148.0 62.627995 140.0 63.074535 148.0 63.313442 196.0 68.076401 160.0 68.699623 228.0 69.042107 156.0 69.633766 184.0 71.381836 180.0 72.247086 148.0 76.484306 176.0 77.147171 156.0 78.838051 220.0 84.068108 144.0 84.537758 156.0 86.592331 212.0 88.016823 148.0 91.005074 156.0 91.945435 144.0 93.155533 160.0 93.472763 180.0 95.638382 164.0 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177.432434 200.0 177.709061 172.0 177.775391 176.0 177.878906 140.0 177.985092 196.0 178.027588 216.0 178.078476 35488.0 178.36087 144.0 178.724945 104.0 179.083725 6764.0 179.268021 136.0 180.086136 1128.0 180.306641 124.0 180.393997 120.0 180.428299 168.0 183.874603 144.0 184.033859 164.0 194.103973 152.0 197.065536 208.0 200.331116 172.0 205.074554 264.0 206.599365 144.0 206.752289 184.0 206.905579 148.0 207.008652 204.0 207.041245 332.0 207.080811 48736.0 207.171555 144.0 207.335693 224.0 207.582321 104.0 207.664932 144.0 207.705093 180.0 208.083023 5536.0 209.087479 680.0 209.559311 104.0 209.598373 108.0 209.736328 132.0 219.101349 140.0 228.037582 220.0 236.053375 168.0 267.033569 412.0 268.023041 172.0 269.042053 128.0 1194.509644 172.0 1318.36145 144.0 1512.358398 164.0 1670.013794 160.0 1797.44043 176.0 1807.978149 148.0 1838.401733 172.0 1894.314941 160.0 1965.633545 236.0 2003.323486 176.0 END IONS BEGIN IONS PEPMASS=292.065 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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1524.030518 208.0 1533.095825 160.0 1533.781616 172.0 1547.6875 188.0 1550.53894 148.0 1555.072021 160.0 1557.356812 180.0 1572.726196 140.0 1583.415649 156.0 1589.765747 184.0 1594.5625 224.0 1598.467163 208.0 1607.463623 172.0 1628.486572 152.0 1677.367432 148.0 1683.854004 148.0 1686.133423 168.0 1701.61499 140.0 1732.434326 156.0 1732.81543 296.0 1739.740234 160.0 1744.364136 152.0 1749.458252 164.0 1761.625 172.0 1761.800415 168.0 1765.461426 192.0 1770.711304 156.0 1773.029297 204.0 1783.848389 168.0 1784.209839 192.0 1785.656128 152.0 1786.968384 176.0 1787.784546 188.0 1788.457886 212.0 1803.023438 212.0 1809.10498 156.0 1810.324219 188.0 1826.560181 180.0 1829.776978 140.0 1846.937866 144.0 1850.780396 148.0 1855.03833 188.0 1855.441162 184.0 1858.837769 192.0 1859.100586 108.0 1863.311157 152.0 1865.072754 176.0 1865.416504 200.0 1865.734619 192.0 1866.302124 208.0 1873.729614 196.0 1899.387085 144.0 1903.109985 228.0 1907.662354 164.0 1908.149292 144.0 1911.489258 188.0 1913.41272 148.0 1918.892822 156.0 1925.908813 208.0 1952.42981 168.0 1954.664185 184.0 1957.806885 164.0 1960.220581 172.0 1960.943237 196.0 1962.344849 216.0 1964.602539 188.0 1982.985718 140.0 1983.490845 148.0 1993.359863 160.0 1995.955444 176.0 2002.94165 176.0 END IONS BEGIN IONS PEPMASS=408.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Trifluoperazine aka 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079172 SCANS=1256 47.864735 140.0 50.917881 156.0 52.149467 168.0 52.69418 152.0 53.257698 156.0 57.71637 152.0 60.863918 200.0 61.988594 152.0 65.503296 172.0 71.666328 176.0 71.958107 192.0 72.740234 144.0 72.935577 228.0 81.017754 160.0 83.356117 184.0 84.482887 156.0 84.546928 172.0 88.679092 192.0 88.789703 176.0 90.544304 184.0 92.683594 168.0 93.705765 144.0 93.99498 160.0 94.474136 168.0 95.187378 156.0 96.082703 156.0 97.075203 328.0 98.082527 512.0 98.615868 168.0 98.867043 140.0 99.090004 332.0 100.478508 156.0 104.432945 168.0 108.2938 204.0 109.076042 256.0 110.013443 184.0 111.092384 976.0 112.953316 192.0 113.107506 6248.0 113.436111 208.0 114.110374 556.0 114.949356 104.0 117.072678 136.0 118.540428 144.0 119.525299 208.0 120.509346 140.0 120.565468 152.0 121.09053 188.0 122.410378 160.0 123.688683 180.0 126.429848 112.0 126.966179 168.0 127.693832 160.0 130.823227 196.0 131.065903 176.0 135.503754 152.0 135.754089 232.0 138.111374 156.0 139.124481 612.0 141.076233 172.0 141.109329 260.0 141.139038 10572.0 141.194138 212.0 141.220474 224.0 142.142563 1752.0 143.147522 176.0 148.747208 148.0 151.953888 144.0 156.563965 160.0 156.857956 192.0 162.950806 148.0 167.072052 204.0 171.416718 160.0 172.973282 172.0 176.895508 180.0 179.168701 188.0 179.800644 148.0 181.708511 148.0 186.526291 144.0 192.523941 188.0 196.663467 172.0 206.090515 292.0 206.567947 144.0 206.765381 144.0 217.014725 216.0 218.280243 152.0 219.729355 168.0 221.689728 180.0 223.805084 148.0 226.228928 156.0 226.39061 144.0 231.213425 144.0 231.910004 176.0 232.886993 168.0 234.697693 148.0 235.524719 144.0 239.076523 292.0 241.085709 140.0 242.156143 196.0 243.03653 152.0 247.741165 208.0 248.067719 2216.0 249.070328 780.0 250.067978 180.0 254.385651 200.0 256.054932 156.0 257.110199 204.0 258.257172 144.0 260.02829 228.0 260.667999 156.0 262.049133 436.0 263.056091 136.0 264.060944 160.0 267.032806 520.0 268.031311 152.0 270.014404 172.0 270.079803 168.0 270.999695 168.0 272.246185 184.0 274.076935 160.0 275.090302 516.0 276.09491 156.0 277.099396 168.0 279.891571 164.0 280.041779 6844.0 281.043335 904.0 281.078217 196.0 281.776031 160.0 282.03952 312.0 282.40448 148.0 288.056793 136.0 292.156616 144.0 293.045197 216.0 293.77475 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406.132477 192.0 406.244476 136.0 406.33847 128.0 406.412079 152.0 406.475128 256.0 406.833038 144.0 407.142944 164.0 407.18689 308.0 407.334808 128.0 407.42569 96.0 407.503387 160.0 407.54599 128.0 407.664215 164.0 407.742767 216.0 407.871765 232.0 407.912781 152.0 407.969482 276.0 408.010223 184.0 408.086639 484.0 408.17334 130796.0 408.313049 132.0 408.385437 148.0 408.417389 264.0 408.626129 204.0 408.721466 152.0 408.776642 120.0 408.833771 496.0 408.928833 148.0 409.085938 156.0 409.174957 24632.0 409.277893 212.0 409.31308 168.0 409.364471 156.0 409.428802 236.0 409.48764 104.0 409.590912 112.0 409.812531 136.0 410.173187 5848.0 410.546478 104.0 410.754944 240.0 410.895325 116.0 410.944427 156.0 411.068695 136.0 411.170563 1380.0 411.470093 128.0 411.528198 104.0 411.563538 132.0 411.608002 148.0 411.649811 100.0 411.788269 200.0 411.838348 244.0 411.940857 200.0 412.194 116.0 412.577515 132.0 413.243347 152.0 414.384125 116.0 415.50296 104.0 424.949005 156.0 426.690399 140.0 482.50473 152.0 1327.903564 184.0 1505.439331 172.0 1555.165771 160.0 1578.959473 184.0 1589.630249 172.0 1602.670776 180.0 1714.248413 192.0 1748.866577 172.0 1806.404907 152.0 1822.334473 148.0 1840.748413 132.0 1842.722778 148.0 1890.376099 204.0 1893.665771 160.0 1904.359863 184.0 1959.374023 160.0 1963.075928 140.0 1979.848755 168.0 1988.137695 176.0 1998.712158 148.0 END IONS BEGIN IONS PEPMASS=288.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Galanthamine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079173 SCANS=784 48.654171 168.0 48.734726 164.0 55.50312 164.0 59.23674 200.0 72.628166 140.0 73.029015 200.0 73.190689 148.0 73.420738 184.0 75.111893 160.0 77.101669 152.0 81.595543 168.0 84.329208 216.0 96.678558 168.0 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1611.04895 188.0 1612.20752 140.0 1621.050171 180.0 1631.46814 180.0 1634.468018 160.0 1661.404907 200.0 1675.066772 132.0 1678.321777 152.0 1683.70752 176.0 1707.202881 188.0 1709.218262 228.0 1718.958008 160.0 1725.32605 152.0 1735.924072 168.0 1744.05188 164.0 1751.898682 180.0 1761.02417 184.0 1774.932739 200.0 1811.383423 252.0 1813.32373 184.0 1825.871826 164.0 1872.075317 160.0 1933.72583 180.0 1963.227173 156.0 1995.431396 172.0 END IONS BEGIN IONS PEPMASS=455.29 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Verapamil aka "Benzeneacetonitrile, Alpha-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-Alpha-(1-methylethyl)-, (R)- [CAS]" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079176 SCANS=1190 45.298935 140.0 45.32037 208.0 46.391838 140.0 46.671516 152.0 47.07486 172.0 47.092613 184.0 50.2183 144.0 50.720642 176.0 50.77594 140.0 51.651901 168.0 52.162384 176.0 52.267372 140.0 52.620502 152.0 54.636173 228.0 55.28392 148.0 55.556549 152.0 56.743172 220.0 57.123638 164.0 58.909416 164.0 60.232025 144.0 60.487164 144.0 60.915146 192.0 61.019268 156.0 61.674 208.0 61.954098 200.0 64.321472 160.0 66.439262 196.0 67.671379 156.0 68.153595 216.0 69.280449 200.0 69.77755 184.0 69.798279 140.0 71.198662 228.0 71.423874 184.0 72.702866 152.0 73.873413 152.0 75.761917 144.0 77.180382 164.0 77.327324 148.0 78.229538 180.0 79.090958 156.0 80.300941 140.0 80.801102 160.0 82.534958 184.0 82.676056 160.0 85.326462 200.0 86.067131 192.0 86.129921 236.0 86.438667 172.0 89.481171 180.0 91.056618 188.0 91.472733 156.0 91.758492 196.0 92.067604 172.0 92.119171 148.0 93.071014 176.0 94.67733 144.0 94.799377 148.0 95.301941 140.0 95.537186 248.0 95.727928 164.0 96.079689 144.0 96.096329 288.0 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1766.706421 196.0 1786.958618 144.0 1806.141968 164.0 1817.859009 156.0 1840.339233 148.0 1866.068604 168.0 1868.390625 148.0 1872.986084 120.0 1878.607788 176.0 1902.231812 240.0 1903.586182 140.0 1924.405396 156.0 1930.740601 140.0 1932.463745 220.0 1933.723877 176.0 1933.811401 180.0 1942.880615 156.0 1945.135986 148.0 1945.513428 160.0 1947.453979 208.0 1983.259033 168.0 1994.327148 232.0 END IONS BEGIN IONS PEPMASS=235.015 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Riluzole [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Nc1nc2ccc(OC(F)(F)F)cc2s1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079177 SCANS=1234 44.93668 168.0 45.591473 216.0 45.809444 220.0 46.492252 212.0 46.651169 164.0 46.66642 184.0 47.104954 172.0 47.826214 160.0 47.987392 152.0 48.17094 220.0 48.90168 192.0 49.647736 176.0 49.664562 160.0 51.772175 248.0 52.110699 156.0 52.529633 192.0 52.948799 168.0 54.910336 228.0 55.026779 164.0 55.136089 156.0 55.180435 148.0 55.20557 140.0 56.326221 140.0 56.910286 224.0 57.284763 156.0 57.754211 220.0 57.817757 268.0 58.277222 148.0 58.871288 168.0 58.904888 124.0 59.048565 216.0 59.35791 148.0 59.416195 152.0 59.518402 304.0 59.565102 236.0 59.671139 200.0 60.853085 240.0 60.876377 164.0 60.922974 144.0 61.380554 204.0 61.399269 212.0 61.634987 168.0 61.69907 144.0 61.932228 156.0 62.340137 152.0 63.502098 152.0 63.959694 200.0 64.066383 184.0 64.623573 232.0 64.721207 224.0 64.87822 180.0 65.281227 148.0 65.519447 228.0 65.856583 140.0 65.884041 204.0 66.496117 212.0 66.622772 184.0 66.907372 148.0 67.29213 168.0 67.981247 188.0 68.055107 144.0 68.461266 144.0 68.759659 152.0 69.047127 144.0 69.763428 152.0 69.864876 172.0 70.448341 172.0 70.958778 228.0 71.255836 212.0 71.529953 192.0 71.624252 176.0 71.780983 140.0 72.002052 144.0 72.14399 152.0 72.208244 176.0 72.540108 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184.0 1886.562988 148.0 1896.673462 168.0 1901.400391 164.0 1902.763184 212.0 1906.706787 148.0 1913.674438 208.0 1917.637939 200.0 1920.244873 192.0 1924.529541 144.0 1929.955444 148.0 1945.497681 176.0 1963.738525 364.0 1965.167603 152.0 1965.538208 148.0 2000.04834 152.0 2002.666016 176.0 2002.968872 164.0 END IONS BEGIN IONS PEPMASS=372.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Trazodone hydrochloride 25332-39-2 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079178 SCANS=1102 45.222645 140.0 45.320404 184.0 45.378036 208.0 45.449123 184.0 45.695004 160.0 46.123848 200.0 46.195515 148.0 46.376965 148.0 46.917645 384.0 46.953438 140.0 47.304592 208.0 47.948788 180.0 49.046528 180.0 49.059071 148.0 49.419476 144.0 50.00695 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255.888321 260.0 255.940536 144.0 255.96283 140.0 256.016113 164.0 256.079987 192.0 256.167572 380.0 256.226624 116.0 256.430176 128.0 256.459076 160.0 256.545685 116.0 256.710297 244.0 256.747833 164.0 256.808319 224.0 256.8367 112.0 256.860382 160.0 256.931732 144.0 256.980133 264.0 257.00592 192.0 257.039124 164.0 257.066528 100.0 257.081177 124.0 257.093536 220.0 257.130066 244.0 257.163239 344.0 257.191833 316.0 257.230804 152.0 257.270844 104.0 257.307129 96.0 257.347534 160.0 257.374329 540.0 257.414124 124.0 257.477448 112.0 257.557953 288.0 257.58252 296.0 257.629669 304.0 257.659271 228.0 257.712067 340.0 257.752899 348.0 257.805573 284.0 257.846588 316.0 257.88855 120.0 257.922089 308.0 257.95578 132.0 257.980286 216.0 258.006683 340.0 258.031769 464.0 258.062866 316.0 258.093719 472.0 258.135651 596.0 258.187744 304324.0 258.303986 200.0 258.352112 164.0 258.405457 316.0 258.486053 2244.0 258.530121 460.0 258.584198 1064.0 258.676636 2980.0 258.717651 11644.0 258.7565 588.0 258.829834 180.0 258.861237 124.0 258.902222 192.0 258.960297 260.0 258.995544 216.0 259.028809 300.0 259.068115 216.0 259.103394 220.0 259.190277 135828.0 259.255188 272.0 259.313416 340.0 259.375183 176.0 259.422546 220.0 259.486908 252.0 259.543701 136.0 259.599457 116.0 259.673645 164.0 259.719208 396.0 259.75708 188.0 259.789856 272.0 259.825012 288.0 259.964294 192.0 260.019562 228.0 260.110901 248.0 260.191803 12292.0 260.293884 300.0 260.347015 100.0 260.455688 116.0 260.498138 128.0 260.52243 376.0 260.549194 156.0 260.586884 244.0 260.637146 292.0 260.681396 160.0 260.743317 348.0 260.786957 288.0 260.830383 264.0 260.866608 196.0 260.927368 288.0 260.960754 200.0 260.97879 288.0 260.988708 324.0 260.99939 440.0 261.039612 624.0 261.078918 504.0 261.106903 556.0 261.192566 680.0 261.301147 144.0 261.338043 288.0 261.496582 152.0 261.541992 128.0 261.616089 244.0 261.810089 204.0 261.898193 100.0 261.96582 100.0 262.067413 152.0 262.211273 100.0 262.270233 160.0 262.336304 116.0 262.412201 228.0 262.510712 100.0 262.549377 124.0 265.413269 280.0 267.700348 96.0 268.330383 100.0 269.029633 104.0 270.209015 116.0 270.400177 96.0 271.329346 136.0 271.396545 140.0 271.487915 116.0 272.274567 148.0 272.507629 116.0 272.781982 232.0 273.57373 152.0 279.395935 180.0 296.48645 140.0 307.938385 168.0 340.287567 152.0 371.332947 100.0 381.308014 180.0 381.430237 108.0 466.53653 132.0 471.643066 120.0 668.34259 148.0 829.986389 168.0 1047.745972 160.0 1051.079346 160.0 1078.537842 180.0 1116.276123 228.0 1164.361572 156.0 1174.905151 164.0 1203.318359 188.0 1209.588501 148.0 1210.481567 144.0 1217.06189 204.0 1228.280396 196.0 1240.966187 196.0 1254.118896 152.0 1268.69458 276.0 1276.881592 208.0 1285.094849 168.0 1302.8573 176.0 1307.164062 224.0 1317.770508 156.0 1318.558105 144.0 1355.476074 152.0 1365.437866 192.0 1369.493164 280.0 1382.102173 140.0 1387.256836 140.0 1418.521118 164.0 1431.880371 180.0 1436.259399 176.0 1448.921387 140.0 1457.753174 200.0 1461.83667 180.0 1468.517944 156.0 1469.996948 144.0 1486.918213 212.0 1488.322998 140.0 1492.341553 144.0 1504.645508 140.0 1509.575073 188.0 1517.511719 152.0 1520.009277 168.0 1536.558716 252.0 1542.306152 200.0 1554.570679 180.0 1557.012207 180.0 1558.323975 212.0 1560.847046 208.0 1561.908691 180.0 1562.970825 180.0 1571.724854 240.0 1578.937134 180.0 1579.854736 200.0 1581.769653 216.0 1590.663574 160.0 1603.397461 160.0 1623.760254 148.0 1629.668335 216.0 1630.021973 160.0 1630.142456 152.0 1633.897339 172.0 1635.35376 144.0 1649.727905 164.0 1661.267578 200.0 1676.406738 180.0 1683.895874 140.0 1684.165405 140.0 1694.529907 144.0 1702.157959 232.0 1711.564697 140.0 1723.202637 164.0 1723.590942 140.0 1726.153442 184.0 1726.360107 160.0 1731.284058 144.0 1733.868774 152.0 1734.216797 152.0 1735.170166 164.0 1740.231079 144.0 1752.499146 152.0 1759.847168 144.0 1768.164673 168.0 1770.667847 168.0 1773.893677 180.0 1786.086182 208.0 1786.313232 148.0 1786.531982 168.0 1787.272339 188.0 1788.071777 168.0 1791.422852 212.0 1794.591675 164.0 1795.266235 160.0 1800.853271 184.0 1802.019043 164.0 1805.400146 164.0 1806.804199 164.0 1810.206665 184.0 1810.376099 152.0 1817.012817 176.0 1819.34668 180.0 1819.779663 140.0 1823.228394 148.0 1825.829834 144.0 1828.262939 152.0 1829.020386 168.0 1839.965942 212.0 1842.092285 208.0 1848.102417 200.0 1853.625244 152.0 1854.825073 160.0 1861.482666 200.0 1864.033936 160.0 1865.795898 140.0 1869.440918 144.0 1869.718262 164.0 1870.828613 140.0 1873.859985 228.0 1877.825317 156.0 1879.386719 168.0 1886.78833 152.0 1891.139404 140.0 1898.416748 144.0 1900.69812 156.0 1906.133911 152.0 1909.689575 176.0 1914.580688 280.0 1916.802002 196.0 1920.568237 148.0 1921.527832 164.0 1922.086182 164.0 1926.940796 180.0 1930.008545 140.0 1930.498291 172.0 1931.197876 200.0 1933.516357 144.0 1933.647705 168.0 1933.962769 160.0 1937.9823 152.0 1943.927368 148.0 1944.8927 224.0 1946.613403 180.0 1951.235107 148.0 1951.402222 144.0 1951.964844 184.0 1955.113403 224.0 1960.406738 160.0 1963.183594 256.0 1963.748047 224.0 1965.477173 180.0 1969.414429 244.0 1969.979736 176.0 1971.473022 152.0 1974.567139 176.0 1984.12146 144.0 1985.008057 152.0 1988.254883 152.0 1990.830444 168.0 1991.246826 184.0 1992.668091 172.0 2000.86792 208.0 2002.194702 284.0 2002.907227 208.0 END IONS BEGIN IONS PEPMASS=358.084 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_C2_D11_BE1_01_15735.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Indomethacin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079180 SCANS=1915 45.347183 168.0 46.713688 176.0 46.994335 192.0 51.155327 180.0 51.616158 160.0 53.055984 200.0 53.352142 188.0 53.688492 160.0 53.873863 160.0 56.07402 176.0 56.856205 220.0 57.804092 160.0 57.870693 172.0 59.209221 140.0 61.500637 200.0 64.142441 132.0 65.189552 212.0 73.214592 204.0 74.082275 168.0 74.870659 160.0 78.795654 168.0 81.459038 168.0 81.917747 180.0 82.860519 144.0 84.594505 180.0 86.697937 172.0 87.002129 260.0 89.761932 164.0 89.824173 148.0 91.174141 148.0 91.764229 160.0 93.528587 220.0 94.049004 192.0 94.915703 164.0 95.706535 192.0 98.134186 188.0 103.886528 140.0 104.312965 204.0 107.66713 188.0 109.186226 148.0 110.713867 152.0 111.000816 440.0 111.076752 232.0 114.181366 144.0 114.995689 164.0 117.372185 164.0 118.8582 160.0 127.790543 228.0 128.446106 160.0 128.838898 152.0 129.011505 148.0 129.092041 172.0 130.743546 184.0 131.076691 304.0 131.463669 156.0 136.71582 224.0 137.384521 176.0 138.368408 204.0 138.630737 152.0 138.651947 156.0 138.750275 144.0 138.952225 144.0 138.995193 36996.0 139.814331 140.0 139.969696 176.0 139.998306 2176.0 140.043945 120.0 140.54393 148.0 140.620331 140.0 140.992355 9356.0 141.064392 152.0 141.996109 628.0 147.260498 176.0 159.065979 320.0 173.085846 220.0 174.0905 3652.0 175.095154 740.0 202.084717 504.0 202.109802 176.0 204.095291 180.0 220.095657 172.0 226.088211 176.0 245.986832 140.0 246.9711 160.0 276.020416 112.0 288.926941 144.0 292.027344 144.0 292.91571 140.0 293.028137 152.0 293.952148 188.0 294.018982 124.0 296.023651 160.0 298.047455 192.0 312.077332 152.0 313.08255 136.0 316.044586 156.0 319.034393 176.0 333.051971 200.0 357.07309 296.0 358.002716 140.0 358.084015 6920.0 358.223389 176.0 358.818115 140.0 359.087891 1196.0 359.208801 140.0 360.082581 2192.0 360.285217 132.0 361.083618 272.0 361.227051 136.0 481.001923 140.0 1330.71167 144.0 1380.850464 236.0 1529.660278 144.0 1549.503784 140.0 1564.5354 148.0 1603.395752 192.0 1660.114014 172.0 1677.611206 192.0 1721.334106 164.0 1810.628174 216.0 1824.025391 228.0 1844.440186 168.0 1847.108032 184.0 1856.306274 152.0 1869.957153 160.0 1870.964355 140.0 1890.540283 164.0 1896.022095 160.0 1932.621826 160.0 1941.705811 240.0 1966.922363 200.0 END IONS BEGIN IONS PEPMASS=256.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ketorolac aka "5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079181 SCANS=1244 45.514912 204.0 45.622395 152.0 45.77174 188.0 45.862 192.0 46.168476 140.0 46.754547 140.0 46.97937 236.0 47.248497 160.0 48.566833 184.0 48.691746 180.0 49.10231 192.0 49.457199 176.0 50.272354 184.0 51.752705 164.0 51.832348 140.0 52.295185 196.0 52.607567 164.0 52.692772 216.0 52.848923 160.0 53.011097 212.0 53.047333 208.0 53.117626 124.0 53.430721 156.0 53.675415 172.0 53.834473 164.0 54.279327 172.0 55.074043 156.0 55.087337 160.0 55.133141 196.0 55.264744 192.0 55.773411 144.0 56.01149 196.0 56.202316 188.0 56.592426 264.0 56.95084 152.0 57.046494 140.0 57.155586 164.0 57.44305 152.0 58.918644 184.0 58.962959 168.0 59.128132 168.0 59.80806 156.0 59.878883 156.0 60.300076 148.0 61.302624 192.0 61.34938 152.0 61.410194 148.0 61.424232 208.0 61.489765 196.0 61.525665 180.0 61.788219 172.0 62.109356 152.0 62.136024 152.0 62.329147 144.0 62.568214 204.0 62.984528 140.0 63.269169 160.0 63.294502 172.0 63.336182 172.0 63.442642 220.0 63.832428 152.0 64.319946 220.0 64.396584 220.0 64.844566 144.0 65.249077 196.0 65.870354 152.0 65.901825 144.0 65.966469 184.0 66.163834 144.0 67.569984 168.0 67.989456 152.0 68.301628 208.0 68.657387 152.0 69.345146 168.0 69.433014 152.0 69.608925 224.0 69.731857 140.0 70.916878 140.0 71.007416 140.0 71.792801 176.0 73.160164 156.0 73.787987 164.0 74.168015 156.0 74.396164 176.0 74.838005 232.0 75.067177 208.0 75.165504 168.0 75.262161 164.0 76.845116 228.0 77.553352 152.0 77.712929 200.0 78.115242 156.0 78.56974 196.0 78.990181 140.0 79.301819 140.0 79.323082 140.0 79.571449 168.0 80.249313 196.0 80.425919 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188.0 138.623825 204.0 140.636978 152.0 141.274979 148.0 142.678909 184.0 143.74118 228.0 144.641342 240.0 144.915192 156.0 145.747772 188.0 147.038513 168.0 147.161621 164.0 148.400391 148.0 149.007156 180.0 149.554291 156.0 150.058548 172.0 153.466599 256.0 154.318405 168.0 156.046509 168.0 157.514328 144.0 159.250137 148.0 159.747833 152.0 160.037552 276.0 161.498383 148.0 161.986908 188.0 164.167618 140.0 164.468674 152.0 164.603973 140.0 165.309494 204.0 165.504028 176.0 165.88063 140.0 167.088715 140.0 167.404205 240.0 171.281357 156.0 171.734894 152.0 174.27681 148.0 175.216064 140.0 178.050323 9004.0 178.862595 156.0 178.883881 192.0 179.05365 1024.0 180.057251 172.0 180.16925 140.0 180.459152 112.0 182.710724 232.0 183.100128 132.0 183.219543 188.0 185.503067 196.0 186.428589 180.0 187.986237 156.0 188.305649 160.0 190.096069 148.0 190.763458 144.0 192.096268 140.0 192.852844 212.0 194.093063 164.0 194.778564 168.0 195.919083 208.0 196.130859 176.0 196.518494 228.0 197.9328 160.0 198.50444 156.0 199.017929 164.0 202.613922 140.0 202.730103 156.0 205.753647 176.0 206.759796 164.0 208.730576 160.0 209.14772 132.0 210.091904 5228.0 210.525833 180.0 210.676025 228.0 211.095657 1132.0 211.416214 224.0 212.097473 168.0 213.10672 172.0 213.793167 216.0 213.923935 160.0 215.183334 200.0 215.846588 156.0 218.827667 140.0 220.580017 160.0 223.65004 184.0 224.323212 196.0 224.836227 160.0 225.098923 176.0 225.242279 148.0 225.538101 148.0 225.627777 236.0 225.690567 160.0 226.321899 176.0 226.34285 220.0 231.75563 168.0 231.955643 156.0 232.711029 172.0 233.95752 152.0 234.316879 140.0 236.942917 116.0 237.027008 148.0 237.590622 160.0 240.993179 144.0 244.128036 108.0 245.621948 200.0 245.937088 216.0 246.421127 200.0 246.902496 140.0 247.672424 184.0 248.550232 168.0 249.412125 108.0 250.701096 216.0 251.095169 152.0 251.893723 200.0 252.734665 216.0 253.174652 160.0 253.776718 220.0 253.998703 164.0 254.182709 176.0 254.452499 140.0 254.741486 144.0 254.875946 136.0 255.014175 220.0 255.069733 160.0 255.115402 1172.0 255.16069 220.0 255.230591 168.0 255.281799 224.0 255.325516 188.0 255.409088 192.0 255.56572 232.0 255.67128 120.0 255.762207 152.0 255.871048 304.0 255.92276 316.0 255.959305 388.0 256.017212 332.0 256.098572 136812.0 256.193115 204.0 256.298218 316.0 256.365448 260.0 256.424896 116.0 256.515411 312.0 256.578949 152.0 256.623047 2776.0 256.677643 308.0 256.721893 176.0 256.895844 140.0 256.940033 104.0 257.009125 120.0 257.101501 28020.0 257.208008 116.0 257.238251 100.0 257.332367 100.0 257.383881 100.0 257.429047 156.0 257.676422 104.0 257.708466 168.0 257.921814 136.0 257.953156 120.0 258.057739 164.0 258.102325 2456.0 258.250366 140.0 258.357697 140.0 258.424133 96.0 258.483978 128.0 258.508362 112.0 258.559692 120.0 258.61203 136.0 258.670013 124.0 258.809204 200.0 258.841766 184.0 258.919769 116.0 258.957336 264.0 258.995148 320.0 259.041382 160.0 259.109253 172.0 259.14679 220.0 259.296539 160.0 259.364044 112.0 259.482086 112.0 259.72995 100.0 260.210388 128.0 267.145905 104.0 270.819733 140.0 1250.026855 152.0 1284.901855 200.0 1295.596924 160.0 1339.803711 168.0 1346.50708 144.0 1359.149414 220.0 1378.914673 160.0 1388.272217 180.0 1393.824707 200.0 1398.792725 192.0 1408.889771 148.0 1409.71167 180.0 1413.487915 180.0 1415.044678 188.0 1434.788574 144.0 1441.060303 196.0 1452.150146 156.0 1453.690186 168.0 1457.88208 160.0 1465.90271 200.0 1467.953369 284.0 1478.25061 172.0 1478.885742 248.0 1482.048462 248.0 1488.146118 156.0 1489.374878 140.0 1508.693359 140.0 1510.959229 256.0 1514.582031 176.0 1523.052246 200.0 1525.165649 196.0 1542.352661 140.0 1542.555908 152.0 1574.91394 148.0 1578.399048 140.0 1587.791016 208.0 1588.005127 184.0 1592.48938 216.0 1595.564575 148.0 1595.795166 172.0 1600.959351 176.0 1613.006836 196.0 1613.92627 148.0 1615.157837 160.0 1616.109741 148.0 1629.571533 204.0 1632.159668 196.0 1633.6073 188.0 1644.396484 160.0 1646.737793 228.0 1650.576416 156.0 1656.371094 160.0 1660.889893 140.0 1661.153564 176.0 1670.308228 224.0 1680.466919 144.0 1683.503418 156.0 1685.357666 208.0 1689.560059 144.0 1694.283813 152.0 1698.948364 220.0 1699.924805 188.0 1701.393921 176.0 1702.658447 196.0 1706.257446 140.0 1706.775513 204.0 1709.11145 140.0 1712.371338 152.0 1721.426392 200.0 1726.401123 152.0 1729.975464 188.0 1731.565186 160.0 1732.393555 148.0 1739.433716 168.0 1741.177368 164.0 1758.269165 184.0 1765.420288 168.0 1766.106079 260.0 1766.290039 176.0 1769.821655 140.0 1770.005859 176.0 1771.094604 228.0 1774.555542 168.0 1777.080078 244.0 1779.228638 160.0 1779.430176 176.0 1780.647705 168.0 1786.489502 176.0 1788.281738 144.0 1803.387573 164.0 1804.452637 216.0 1804.709229 140.0 1808.225342 180.0 1808.513062 172.0 1811.756226 140.0 1813.467896 192.0 1821.919434 156.0 1822.361206 160.0 1827.581787 148.0 1831.43811 148.0 1840.546143 152.0 1846.185913 148.0 1847.699829 172.0 1849.651001 156.0 1854.944702 180.0 1855.939209 148.0 1865.331299 184.0 1870.656006 188.0 1871.430786 180.0 1879.161865 144.0 1880.136963 204.0 1882.960083 188.0 1885.024658 156.0 1888.87207 160.0 1893.502563 176.0 1895.590332 196.0 1910.150146 172.0 1911.220215 144.0 1913.126221 172.0 1914.005493 156.0 1916.418213 140.0 1917.786377 172.0 1919.216064 156.0 1920.707397 256.0 1924.529785 176.0 1925.909546 156.0 1929.49231 172.0 1933.340942 172.0 1936.203613 156.0 1942.417847 252.0 1951.621582 156.0 1953.582764 192.0 1955.201782 196.0 1956.257935 188.0 1957.411255 140.0 1969.988159 168.0 1972.789429 144.0 1985.114014 180.0 1987.775269 152.0 1988.973389 172.0 1990.970947 184.0 1991.788086 176.0 1993.200684 160.0 1998.322144 264.0 1999.025024 144.0 END IONS BEGIN IONS PEPMASS=188.143 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@H](Cc1ccccc1)N(C)CC#C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079182 SCANS=1025 45.024887 172.0 45.174587 152.0 45.356705 144.0 45.516354 184.0 46.08342 144.0 46.358109 220.0 46.717915 160.0 47.008125 160.0 47.176125 180.0 47.449928 188.0 47.687408 240.0 47.863499 144.0 47.87727 196.0 47.90757 164.0 47.935127 152.0 48.068886 148.0 48.382637 180.0 48.494843 220.0 48.982552 164.0 49.154037 196.0 49.614201 160.0 49.80645 160.0 49.821899 172.0 49.996254 144.0 50.161045 176.0 50.422165 224.0 50.51973 236.0 50.630135 236.0 50.689632 144.0 50.91235 160.0 50.987297 164.0 51.010387 200.0 51.494846 176.0 51.587723 160.0 52.27618 152.0 52.489376 188.0 53.355213 140.0 53.682823 180.0 54.069962 164.0 54.17099 156.0 54.263317 176.0 54.75264 196.0 54.845215 168.0 55.276707 184.0 55.500378 164.0 55.723011 192.0 57.239716 216.0 57.310509 168.0 58.16346 276.0 58.300152 228.0 58.373119 180.0 58.447655 164.0 58.764576 192.0 58.813412 172.0 59.042587 180.0 59.108368 168.0 59.164997 168.0 59.437817 152.0 59.683582 208.0 59.708187 176.0 60.080944 176.0 60.457958 172.0 60.519878 160.0 60.772522 140.0 61.525803 212.0 61.625759 180.0 61.868172 140.0 62.329285 164.0 62.697517 168.0 63.013107 208.0 63.091404 180.0 63.232906 180.0 64.131874 336.0 64.636528 192.0 64.767807 212.0 64.831894 208.0 65.535713 232.0 65.6679 192.0 66.040146 160.0 66.11866 148.0 66.327591 208.0 66.553093 204.0 66.705811 216.0 66.744827 144.0 67.140533 144.0 68.189972 140.0 68.354424 164.0 68.680626 172.0 68.90844 168.0 69.23761 192.0 69.363533 152.0 69.863373 148.0 70.296577 148.0 70.436821 192.0 70.527046 156.0 70.664177 148.0 71.427483 188.0 71.479637 180.0 71.62442 200.0 71.802994 156.0 71.895866 164.0 72.260849 160.0 72.365784 184.0 72.480965 160.0 72.730263 140.0 72.762192 168.0 72.828743 176.0 73.148415 140.0 73.868607 168.0 74.032837 172.0 74.35685 184.0 74.428947 164.0 74.561226 164.0 75.795082 168.0 76.44278 156.0 76.62561 180.0 76.824348 140.0 77.485184 160.0 77.953667 148.0 78.716415 152.0 79.105377 192.0 79.60891 196.0 81.188271 180.0 82.385635 176.0 83.049553 180.0 83.803024 176.0 84.886078 160.0 84.953941 156.0 86.228134 228.0 86.820564 152.0 86.94857 208.0 87.394554 164.0 88.230103 192.0 88.273102 184.0 88.286194 148.0 88.346046 232.0 88.891266 148.0 89.278244 184.0 89.698105 176.0 90.959801 216.0 91.055046 28772.0 91.474457 188.0 91.79203 148.0 91.940002 156.0 92.058449 2252.0 92.507668 176.0 92.99646 140.0 93.029091 152.0 93.063957 192.0 94.182526 140.0 94.741562 196.0 96.080376 296.0 97.089516 276.0 97.33564 236.0 97.638268 168.0 98.379128 176.0 98.462746 172.0 99.602905 148.0 99.964745 152.0 100.906204 204.0 101.244362 248.0 102.264259 228.0 102.794289 200.0 102.82254 216.0 103.05072 176.0 103.066887 160.0 103.309494 208.0 103.426865 216.0 104.053253 204.0 104.382416 200.0 104.897507 164.0 104.989258 156.0 105.072067 272.0 106.454498 156.0 108.09745 160.0 108.453659 192.0 109.007782 176.0 110.381485 176.0 111.519844 172.0 112.495102 212.0 113.474609 156.0 114.181717 180.0 114.641556 144.0 115.442078 164.0 116.404243 172.0 116.952454 160.0 117.55806 180.0 117.724281 196.0 118.481819 188.0 118.727081 176.0 118.821686 200.0 118.873756 148.0 118.90197 252.0 118.993767 108.0 119.040451 176.0 119.085999 59036.0 119.183647 252.0 119.219383 100.0 119.366859 152.0 119.459686 100.0 119.917641 156.0 119.956871 152.0 120.089073 4516.0 120.165054 104.0 120.736343 140.0 120.844452 200.0 120.977028 184.0 121.093857 384.0 121.968529 204.0 122.699379 160.0 123.284302 144.0 126.368469 184.0 126.455742 196.0 126.899284 176.0 127.069733 152.0 127.093941 152.0 128.063324 156.0 128.961319 208.0 129.078873 188.0 129.137665 188.0 130.075729 192.0 131.090363 200.0 131.331757 216.0 132.101532 204.0 132.790726 180.0 133.136444 256.0 135.777679 176.0 137.704727 180.0 138.21669 144.0 140.75061 188.0 141.069565 156.0 143.084763 164.0 144.94426 148.0 145.102463 152.0 145.929672 180.0 147.000229 204.0 148.013046 140.0 148.11084 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1548.042847 160.0 1649.713867 224.0 1676.392578 188.0 1785.583862 172.0 1955.768066 144.0 END IONS BEGIN IONS PEPMASS=384.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Prazosin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079185 SCANS=1030 45.980793 156.0 46.161819 144.0 46.320171 184.0 47.333466 140.0 47.454041 148.0 47.480095 260.0 47.607727 192.0 47.64481 204.0 47.764408 144.0 47.893795 168.0 47.936504 184.0 48.00819 188.0 48.291309 248.0 48.307907 140.0 48.705746 196.0 50.63155 140.0 50.688213 172.0 50.73357 172.0 52.685665 196.0 52.909828 208.0 52.993828 168.0 53.442478 168.0 53.644917 144.0 53.747009 148.0 53.998272 160.0 54.049473 160.0 54.159275 144.0 54.194431 152.0 54.30291 140.0 54.343987 140.0 54.370399 152.0 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1301.646118 240.0 1305.512085 176.0 1320.831055 160.0 1356.578247 252.0 1358.792969 160.0 1365.359741 152.0 1378.917725 172.0 1393.671875 144.0 1400.344604 172.0 1431.167847 148.0 1431.664917 140.0 1434.26416 248.0 1442.136597 140.0 1450.144287 248.0 1457.178711 216.0 1462.958496 152.0 1473.230591 204.0 1476.37207 248.0 1502.2948 196.0 1505.984497 140.0 1516.359741 200.0 1522.077026 144.0 1531.416992 144.0 1533.746704 248.0 1539.004761 188.0 1556.465576 208.0 1573.132935 152.0 1574.99646 188.0 1583.36438 180.0 1590.039673 204.0 1609.383423 148.0 1624.990845 276.0 1658.408569 160.0 1680.601318 148.0 1685.116333 208.0 1686.677246 168.0 1693.861572 188.0 1695.434692 152.0 1705.628296 156.0 1714.451294 140.0 1720.596313 188.0 1723.288696 200.0 1732.695557 192.0 1741.604858 144.0 1749.562744 164.0 1753.569336 184.0 1754.09436 236.0 1757.405273 212.0 1776.320679 164.0 1784.348999 220.0 1790.407349 216.0 1797.218384 172.0 1800.611938 268.0 1817.415283 152.0 1841.165039 140.0 1846.095947 140.0 1857.31543 160.0 1860.739502 172.0 1864.329834 208.0 1893.628052 208.0 1894.936157 164.0 1906.511353 176.0 1917.241577 144.0 1918.627441 156.0 1927.731079 172.0 1928.036865 192.0 1932.22522 180.0 1936.024048 140.0 1938.345459 156.0 1941.808228 168.0 1945.089722 148.0 1950.711548 144.0 1966.681274 184.0 1968.332153 164.0 1982.069214 172.0 1983.45166 192.0 1989.55481 144.0 END IONS BEGIN IONS PEPMASS=319.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LY 171883 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCc1c(O)c(ccc1OCCCCc2nn[nH]n2)C(=O)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079186 SCANS=1553 46.060478 188.0 46.301231 156.0 48.629402 248.0 48.812782 200.0 51.248081 216.0 52.516804 260.0 53.790817 192.0 54.652569 236.0 56.420528 164.0 56.57761 184.0 56.854908 164.0 61.333961 216.0 62.359489 200.0 66.322762 156.0 67.266205 152.0 67.661819 160.0 71.266129 216.0 71.634567 176.0 72.635277 192.0 73.894226 156.0 75.398842 148.0 79.178017 156.0 79.568115 148.0 81.610298 184.0 82.964371 220.0 83.858696 144.0 84.066597 140.0 85.530983 152.0 85.715149 156.0 88.269409 184.0 91.240997 252.0 91.858009 140.0 93.067535 180.0 94.269516 164.0 94.2985 144.0 94.491875 152.0 94.91217 188.0 95.046005 164.0 95.063469 168.0 95.739983 164.0 97.076393 404.0 97.50856 172.0 98.341675 204.0 99.093613 192.0 99.452049 180.0 100.540718 168.0 101.126297 176.0 103.054817 236.0 106.066795 188.0 107.046593 356.0 107.246628 232.0 109.062798 144.0 109.515457 176.0 110.139114 164.0 110.521683 168.0 110.957329 184.0 111.043907 700.0 111.081055 320.0 111.452652 160.0 111.747009 144.0 112.672554 176.0 115.388687 188.0 116.761032 148.0 119.051826 156.0 120.170654 256.0 121.209251 140.0 121.413116 164.0 121.786224 140.0 122.351357 148.0 122.939285 152.0 123.044228 1336.0 123.107643 180.0 124.041199 160.0 124.249763 188.0 124.593872 156.0 124.747208 200.0 124.942909 160.0 125.082542 35852.0 125.136993 284.0 125.243584 112.0 125.306824 104.0 125.481865 288.0 126.084824 1268.0 126.106903 172.0 126.377487 140.0 126.840897 112.0 126.883652 212.0 128.061142 288.0 128.387924 160.0 128.807724 200.0 129.067947 140.0 131.053421 528.0 131.083313 148.0 132.092453 148.0 132.616791 176.0 133.03302 132.0 133.065048 148.0 134.537521 216.0 134.738449 236.0 135.045502 360.0 135.082718 196.0 137.060013 1628.0 138.064713 268.0 138.08577 156.0 138.18869 192.0 140.097382 164.0 142.548569 156.0 143.050415 164.0 143.071838 176.0 143.102783 152.0 144.074677 180.0 144.489426 188.0 145.282394 180.0 145.47438 184.0 146.077667 160.0 147.044724 1620.0 147.265869 148.0 148.048553 300.0 148.086044 148.0 148.308685 144.0 149.005142 140.0 149.060287 1408.0 149.094086 172.0 150.041901 232.0 150.065109 540.0 150.091141 144.0 151.076004 1016.0 152.025574 180.0 152.052582 148.0 152.079605 500.0 152.293182 164.0 153.054901 524.0 153.090729 3336.0 153.150269 172.0 153.218094 140.0 153.605133 160.0 154.092514 416.0 156.043182 236.0 156.075562 136.0 157.053787 188.0 157.088226 128.0 158.060928 176.0 159.043488 188.0 159.079834 148.0 159.30835 152.0 160.04776 124.0 161.060715 1752.0 161.088562 192.0 162.057251 304.0 162.228088 144.0 162.948837 168.0 163.074738 528.0 164.078827 148.0 165.053772 1776.0 165.090973 3616.0 165.135986 224.0 165.32637 172.0 165.804199 156.0 165.837524 156.0 166.059311 532.0 166.093781 144.0 167.075211 244.0 167.094193 112.0 167.275925 144.0 168.103256 144.0 168.131638 172.0 171.07872 308.0 172.039856 1192.0 172.063278 284.0 172.089417 320.0 173.049942 160.0 173.059326 252.0 173.474213 144.0 174.060379 736.0 174.096039 160.0 175.075897 808.0 176.074341 164.0 177.054352 476.0 177.091797 2004.0 177.13179 192.0 177.558517 176.0 178.06424 116.0 178.092529 176.0 178.575714 144.0 178.961578 172.0 179.071045 2324.0 179.106644 312.0 180.073502 280.0 183.078598 172.0 184.042648 96.0 184.08046 144.0 184.671997 176.0 185.058777 152.0 185.09169 144.0 186.055939 1212.0 186.084595 164.0 187.060028 148.0 187.700333 164.0 187.970383 164.0 188.071167 164.0 189.055252 168.0 189.091034 1816.0 189.649551 180.0 190.050278 1236.0 190.091003 428.0 191.068832 800.0 191.10762 712.0 192.075623 284.0 192.098053 220.0 192.157486 192.0 193.087433 2360.0 194.090576 640.0 195.102325 19780.0 195.155365 152.0 195.857574 232.0 196.105484 2084.0 196.426666 184.0 197.106186 444.0 197.552719 140.0 199.060318 160.0 199.923615 140.0 200.073257 308.0 201.389648 176.0 202.085495 940.0 203.083664 140.0 204.066864 1836.0 204.099838 164.0 204.130142 176.0 204.434525 192.0 205.073441 156.0 205.12207 208.0 206.116943 196.0 207.045822 180.0 207.101761 4472.0 207.138916 9164.0 207.918182 164.0 208.105865 1080.0 208.139252 1508.0 208.281967 172.0 209.106491 360.0 213.76445 152.0 214.087067 1140.0 215.086014 196.0 215.109497 392.0 216.417755 156.0 217.114685 168.0 218.081696 564.0 219.075653 156.0 220.097137 1860.0 220.211273 160.0 221.103516 264.0 222.752655 148.0 230.083282 312.0 230.123032 328.0 230.926804 144.0 231.101578 812.0 231.122284 588.0 232.095856 1408.0 232.133347 1596.0 232.226135 164.0 233.119003 776.0 234.117065 288.0 235.118301 188.0 238.108948 140.0 238.476166 216.0 244.999176 140.0 245.103363 136.0 246.108765 520.0 246.153183 156.0 246.453049 248.0 247.130051 304.0 248.111618 120.0 248.149933 156.0 249.150879 2396.0 250.10025 148.0 250.125351 148.0 250.152481 192.0 250.519043 160.0 256.138641 160.0 257.119873 844.0 259.112488 228.0 261.152496 132.0 267.750397 144.0 272.358795 180.0 272.818817 160.0 273.163727 132.0 273.950867 140.0 274.14389 3028.0 275.147644 560.0 276.041046 136.0 276.155884 380.0 276.54953 164.0 276.828217 140.0 277.166443 21516.0 277.882965 188.0 278.168427 2408.0 279.168457 616.0 279.895874 144.0 289.036255 160.0 291.170227 580.0 302.144531 184.0 318.168701 172.0 319.177551 5884.0 319.219116 332.0 319.679291 144.0 320.179626 1172.0 320.258789 164.0 321.178284 360.0 1178.062134 236.0 1300.742188 172.0 1464.086182 232.0 1469.109009 180.0 1491.069214 152.0 1556.647095 204.0 1575.044678 160.0 1575.98584 148.0 1677.429688 196.0 1682.487427 168.0 1688.141602 168.0 1716.570679 176.0 1754.437134 160.0 1766.035645 144.0 1787.38623 268.0 1793.146362 148.0 1795.169678 204.0 1798.822876 148.0 1809.779419 152.0 1813.845825 172.0 1820.047485 200.0 1838.937744 192.0 1862.097168 144.0 1883.198364 148.0 1894.867798 156.0 1895.405029 156.0 1904.687866 188.0 1905.669556 200.0 1915.761353 184.0 1932.20874 164.0 1943.098633 192.0 1947.039917 152.0 1958.253296 168.0 1990.887695 204.0 END IONS BEGIN IONS PEPMASS=297.058 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TETRAETHYLTHIURAM DISULFIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)C(=S)SSC(=S)N(CC)CC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079187 SCANS=2471 45.086327 160.0 45.952442 196.0 50.053955 160.0 50.851288 144.0 51.450565 160.0 55.359589 156.0 56.112934 212.0 57.449196 144.0 63.986889 204.0 65.197769 216.0 67.217186 196.0 69.186264 168.0 70.595573 196.0 70.764572 148.0 71.848602 164.0 78.652832 184.0 81.068138 228.0 85.740883 164.0 87.591866 184.0 88.018562 140.0 90.417702 168.0 91.014832 140.0 91.970512 196.0 100.241508 168.0 104.051193 192.0 106.945824 156.0 111.488281 152.0 114.039383 116.0 114.588249 184.0 115.947266 148.0 116.010353 148.0 116.053902 17436.0 117.055534 1156.0 118.05069 788.0 131.071823 188.0 135.050507 184.0 140.158524 164.0 147.449356 144.0 147.899216 160.0 148.025009 16828.0 148.064209 256.0 148.086548 120.0 148.839859 156.0 149.025894 1172.0 150.021454 992.0 150.463837 148.0 151.023422 204.0 188.125793 164.0 190.025085 168.0 212.993835 164.0 222.191406 208.0 223.973175 324.0 242.023621 144.0 261.212036 172.0 295.151917 140.0 297.060852 252.0 298.058594 144.0 298.199493 188.0 299.062775 160.0 1478.858032 212.0 1595.655151 204.0 1611.068115 188.0 1612.834106 164.0 1613.801392 236.0 1642.447021 152.0 1658.22168 152.0 1699.567017 180.0 1727.454834 160.0 1754.485596 252.0 1762.021729 140.0 1770.997559 244.0 1773.578125 140.0 1815.701172 152.0 1817.966309 216.0 1870.375488 188.0 1874.044189 236.0 1879.890381 180.0 1890.796509 176.0 1894.779541 140.0 1966.380615 192.0 1982.848389 200.0 2000.461914 216.0 2000.942627 156.0 END IONS BEGIN IONS PEPMASS=319.04 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TETRAETHYLTHIURAM DISULFIDE [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(CC)C(=S)SSC(=S)N(CC)CC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079188 SCANS=2473 47.255386 156.0 47.709343 140.0 49.046589 180.0 49.570686 164.0 57.49139 164.0 61.413376 140.0 64.681259 168.0 65.32634 152.0 65.527573 140.0 65.780762 156.0 66.86187 188.0 68.523933 164.0 69.033974 264.0 72.494431 224.0 77.804268 192.0 82.64547 180.0 86.045151 212.0 88.022598 176.0 97.404251 152.0 99.021629 164.0 99.797531 176.0 110.051208 156.0 112.5942 148.0 113.101631 160.0 115.144882 184.0 116.052666 3568.0 117.055191 136.0 117.644249 140.0 118.009361 152.0 118.050438 164.0 139.006195 152.0 143.610107 140.0 148.028992 284.0 149.367096 188.0 150.015793 120.0 152.238892 156.0 154.731735 148.0 155.024017 168.0 157.619415 148.0 158.607971 176.0 165.509323 148.0 169.038391 220.0 170.493195 152.0 170.781769 184.0 170.899963 148.0 170.974304 232.0 171.015121 37140.0 171.243149 180.0 171.309464 144.0 171.815918 164.0 172.017105 1668.0 172.963104 188.0 173.009705 1828.0 173.374313 220.0 173.458176 140.0 173.479156 148.0 174.921295 144.0 175.000275 228.0 189.025162 880.0 189.16713 168.0 190.008453 224.0 190.031708 176.0 192.010956 196.0 208.886078 144.0 212.04776 144.0 215.011337 240.0 220.001236 140.0 232.028793 188.0 235.929474 360.0 235.962112 176.0 237.929932 260.0 252.093018 172.0 253.117905 140.0 253.954468 164.0 255.936493 96.0 265.449158 160.0 279.103455 168.0 279.745575 152.0 292.112885 232.0 301.044861 152.0 319.041809 15852.0 319.130951 184.0 319.170074 144.0 319.208862 128.0 319.221436 116.0 319.593323 172.0 320.042877 1228.0 321.037537 2704.0 321.196472 172.0 321.235718 176.0 322.033966 548.0 322.264832 212.0 1664.815674 152.0 1855.066528 196.0 1965.805054 160.0 END IONS BEGIN IONS PEPMASS=455.179 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079189 SCANS=991 46.993172 204.0 49.395798 172.0 49.764374 160.0 50.275349 164.0 50.838589 148.0 58.578651 180.0 66.829483 148.0 72.047913 164.0 73.656647 200.0 75.502617 140.0 76.4916 196.0 76.765137 140.0 90.773979 176.0 104.158974 188.0 104.541199 148.0 106.286301 152.0 107.065392 152.0 113.417503 148.0 117.215332 184.0 120.046402 176.0 121.029709 156.0 121.312332 228.0 122.199577 228.0 122.67968 168.0 126.993614 140.0 128.275269 148.0 131.866165 148.0 133.052567 284.0 133.970306 152.0 134.061386 6028.0 134.426819 184.0 135.064575 1196.0 136.065567 144.0 139.993835 160.0 142.719803 140.0 147.865555 236.0 148.060425 292.0 160.064194 372.0 161.056091 600.0 166.309555 176.0 169.289902 188.0 169.375366 240.0 173.820526 180.0 175.074219 7960.0 175.6763 96.0 176.050171 164.0 176.078308 1960.0 176.742737 156.0 177.090561 984.0 177.866409 152.0 179.068146 392.0 186.2146 140.0 189.05304 1680.0 189.086151 160.0 190.055145 164.0 193.107864 228.0 202.637283 176.0 214.836777 176.0 219.066956 188.0 221.093521 228.0 221.557312 208.0 239.06987 168.0 249.13504 168.0 250.39006 144.0 254.074112 148.0 255.613495 328.0 255.638947 164.0 267.6138 172.0 279.929352 208.0 280.099213 144.0 280.139191 148.0 281.830658 172.0 284.872681 156.0 290.632355 280.0 291.077026 144.0 292.239471 188.0 293.864655 148.0 298.932434 152.0 304.581696 192.0 307.241241 164.0 307.653046 104.0 307.735382 116.0 307.838257 260.0 307.914795 224.0 308.002228 156.0 308.089935 3240.0 308.126312 23904.0 308.458679 108.0 308.603302 204.0 309.098114 692.0 309.129333 3540.0 310.083771 116.0 310.129852 304.0 311.12088 168.0 316.130463 172.0 326.093689 156.0 326.136078 112.0 327.127716 120.0 338.147888 164.0 346.844086 192.0 347.370636 188.0 348.291199 160.0 353.069305 168.0 368.805786 148.0 378.632294 180.0 381.631866 156.0 381.748535 188.0 392.466064 168.0 393.215576 180.0 410.139557 212.0 418.016754 152.0 418.281281 140.0 423.163788 156.0 435.215179 116.0 436.150482 208.0 452.942291 204.0 453.134094 108.0 455.083801 164.0 455.180359 13184.0 455.308716 156.0 456.183868 2724.0 456.385376 164.0 457.064056 100.0 457.183319 248.0 458.184082 120.0 459.255646 140.0 465.392334 172.0 761.212585 144.0 1548.695679 176.0 1553.641968 156.0 1588.54187 140.0 1684.783325 192.0 1763.963013 152.0 1779.243042 180.0 1867.753906 212.0 1891.083862 188.0 1899.212036 204.0 END IONS BEGIN IONS PEPMASS=327.136 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079190 SCANS=3075 50.280853 188.0 52.583057 164.0 58.639439 192.0 64.742073 160.0 81.640686 200.0 82.969627 140.0 88.671707 148.0 89.466255 200.0 91.054398 204.0 95.049683 200.0 95.08461 144.0 96.084778 192.0 96.631821 228.0 97.065948 376.0 103.052567 140.0 105.067062 172.0 106.076813 144.0 107.048698 504.0 107.085175 996.0 109.063591 140.0 110.446129 184.0 111.074257 188.0 112.570923 180.0 115.01033 168.0 117.07148 180.0 118.074631 172.0 123.081696 176.0 125.09771 404.0 128.000046 148.0 129.995621 160.0 130.030121 220.0 130.316238 208.0 131.051132 148.0 132.056091 340.0 132.10817 200.0 135.080933 1704.0 136.089737 104.0 139.029755 244.0 139.083588 160.0 141.009949 204.0 143.007675 340.0 143.072632 360.0 144.083572 184.0 145.061462 164.0 145.253296 168.0 147.874817 140.0 150.768951 196.0 153.008957 256.0 153.090363 2348.0 154.093323 188.0 154.98642 108.0 155.026428 160.0 156.034164 168.0 156.449631 168.0 156.985764 156.0 158.070908 160.0 165.009735 176.0 166.014053 272.0 166.999451 128.0 167.024414 1092.0 168.031815 280.0 169.023636 628.0 170.023071 168.0 171.107117 296.0 177.857941 156.0 179.024796 268.0 181.022568 160.0 181.119141 388.0 191.027557 172.0 191.088089 144.0 192.996567 160.0 193.037628 240.0 194.044601 156.0 195.003723 356.0 199.13205 1780.0 200.135239 604.0 201.135086 148.0 208.075592 180.0 210.109833 192.0 229.118195 144.0 231.898193 164.0 235.085892 1036.0 235.121506 196.0 236.08963 348.0 237.091583 200.0 239.047668 172.0 245.070297 640.0 247.068542 112.0 253.098724 776.0 255.09491 140.0 263.081757 516.0 264.084167 172.0 265.085205 292.0 266.071991 144.0 268.108185 144.0 271.016449 184.0 281.094025 808.0 282.098267 116.0 283.090118 316.0 284.093018 140.0 285.276733 164.0 309.118256 112.0 325.22171 144.0 329.113007 164.0 329.163818 216.0 329.189117 180.0 1828.144409 208.0 1857.080811 204.0 1886.944702 156.0 1934.339844 176.0 1978.115967 172.0 END IONS BEGIN IONS PEPMASS=315.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Progesterone aka "(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079191 SCANS=2154 47.390877 156.0 48.172318 140.0 48.467007 192.0 49.278187 164.0 54.295444 148.0 54.939701 168.0 56.505608 184.0 57.210968 152.0 57.926765 208.0 57.957066 160.0 58.058628 168.0 59.327244 148.0 59.345638 160.0 60.3619 140.0 61.153103 144.0 62.292999 160.0 62.580666 192.0 63.359428 176.0 64.369423 144.0 67.324783 156.0 67.62233 140.0 69.196045 212.0 69.365021 168.0 69.442955 172.0 70.913513 184.0 71.460953 140.0 71.513115 144.0 72.833664 184.0 74.138863 168.0 74.946503 176.0 77.231163 188.0 80.708168 172.0 81.744957 144.0 81.779152 144.0 82.007896 164.0 83.947777 200.0 87.241837 152.0 91.408104 144.0 92.875351 208.0 94.218994 240.0 95.049606 168.0 95.084755 204.0 96.982269 160.0 97.065186 8276.0 98.068314 568.0 98.791908 168.0 99.761627 172.0 99.829231 140.0 101.496605 144.0 101.572815 144.0 103.12928 180.0 103.175774 172.0 105.069923 304.0 107.085167 316.0 107.968925 176.0 108.059937 192.0 108.087921 172.0 108.42852 168.0 109.064728 12136.0 109.099419 548.0 109.294464 272.0 109.565125 148.0 110.067711 380.0 110.834679 100.0 111.077545 220.0 112.828606 200.0 114.113388 144.0 118.077271 144.0 119.086914 700.0 119.84761 160.0 120.052513 176.0 120.615799 216.0 121.06398 316.0 121.102448 484.0 121.744133 156.0 121.781471 204.0 121.957245 188.0 123.079819 836.0 123.115112 160.0 123.447586 140.0 123.615707 180.0 124.085487 296.0 125.087181 140.0 126.028313 220.0 126.363686 140.0 126.403961 156.0 128.074265 156.0 129.070099 148.0 129.513077 188.0 130.173035 160.0 130.552536 164.0 131.088577 312.0 131.678345 192.0 132.091354 344.0 133.101166 224.0 135.080185 292.0 135.115875 368.0 135.272247 260.0 137.095749 352.0 137.122162 188.0 138.851196 148.0 139.106949 356.0 139.781464 180.0 140.012161 156.0 140.184143 140.0 141.064484 164.0 141.31044 140.0 141.525818 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189.171387 172.0 189.840912 152.0 190.137772 204.0 191.140991 252.0 191.487076 184.0 192.143127 144.0 192.471558 188.0 192.656616 200.0 193.15419 196.0 193.179077 156.0 193.885132 172.0 193.998764 228.0 194.156815 152.0 195.113754 144.0 195.415131 156.0 196.123352 176.0 196.40686 156.0 196.903671 184.0 197.129639 252.0 198.142822 200.0 199.102127 148.0 199.27066 176.0 200.156662 140.0 200.813461 124.0 201.130173 240.0 201.164062 1184.0 201.663116 152.0 201.976959 140.0 202.138153 188.0 203.030548 148.0 203.144775 456.0 203.393723 180.0 203.512955 168.0 204.147339 200.0 205.15448 136.0 207.029114 132.0 207.176056 316.0 207.53891 176.0 208.122772 188.0 209.027618 156.0 209.131073 156.0 209.447128 156.0 210.138992 140.0 210.554657 156.0 211.142578 336.0 211.644852 148.0 212.160553 164.0 213.161469 688.0 214.124802 152.0 214.314148 172.0 215.144333 260.0 215.179169 436.0 215.779297 164.0 215.989853 204.0 216.144089 128.0 216.187302 144.0 216.944473 208.0 216.985504 232.0 219.168839 424.0 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273.222748 1204.0 273.255432 200.0 274.220886 184.0 274.927795 132.0 275.662415 152.0 279.211395 2016.0 280.212067 396.0 281.056305 144.0 281.217621 192.0 282.585266 168.0 283.506104 184.0 285.042999 180.0 286.072144 184.0 287.236938 240.0 288.426208 124.0 295.219666 176.0 295.920776 120.0 296.219055 164.0 297.17572 132.0 297.220825 6408.0 298.223785 668.0 299.059875 152.0 299.221039 128.0 299.523529 140.0 300.195587 148.0 301.013428 160.0 303.601868 184.0 303.762451 120.0 305.018433 140.0 306.26062 164.0 311.043976 152.0 312.798004 160.0 312.938812 140.0 313.205261 120.0 313.331451 180.0 313.379059 160.0 314.052368 184.0 314.232269 140.0 314.322083 160.0 314.595428 144.0 314.652252 148.0 314.693573 148.0 314.943542 120.0 314.976257 200.0 315.049896 200.0 315.087097 96.0 315.140472 144.0 315.187042 272.0 315.233124 117984.0 315.3573 108.0 315.46347 148.0 315.511749 124.0 315.555389 104.0 315.623352 104.0 315.656067 188.0 315.758392 104.0 315.813293 824.0 315.908875 96.0 315.972565 248.0 316.127686 208.0 316.235687 22988.0 316.355072 96.0 316.447418 144.0 316.503265 100.0 316.530518 188.0 316.595734 136.0 316.737488 132.0 316.985992 104.0 317.09491 104.0 317.193695 132.0 317.238892 2356.0 317.345123 96.0 318.001648 176.0 318.063354 176.0 318.103882 172.0 318.141174 156.0 318.236786 392.0 318.297028 252.0 318.345978 160.0 318.406372 248.0 318.528412 136.0 319.562286 168.0 320.315643 148.0 327.769897 108.0 333.241241 252.0 338.4505 140.0 357.254059 140.0 387.042328 168.0 438.475525 140.0 512.015686 152.0 588.238281 140.0 1357.615967 172.0 1362.35022 148.0 1365.709473 152.0 1389.77771 148.0 1450.481812 180.0 1460.839355 156.0 1483.864624 160.0 1489.082642 140.0 1497.242554 156.0 1548.964233 152.0 1595.413208 220.0 1598.93689 144.0 1600.943115 156.0 1618.03833 144.0 1625.941772 156.0 1650.058594 144.0 1660.504395 180.0 1678.492798 224.0 1681.878418 220.0 1705.246094 160.0 1722.350952 212.0 1736.18103 188.0 1753.606689 208.0 1758.644287 216.0 1782.478638 176.0 1799.982666 208.0 1809.012085 176.0 1809.477783 180.0 1832.451416 160.0 1845.604126 176.0 1883.331055 176.0 1895.347412 248.0 1898.22522 180.0 1901.139893 192.0 1921.980713 152.0 1926.817627 176.0 1938.647461 176.0 1956.407227 172.0 1960.212036 140.0 1960.793701 156.0 1967.232544 200.0 1979.29187 172.0 1982.861938 144.0 1991.157104 184.0 END IONS BEGIN IONS PEPMASS=306.206 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=zucapsaicin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079192 SCANS=1673 45.396885 152.0 46.091488 220.0 46.372974 152.0 46.448631 256.0 46.664833 144.0 46.742363 208.0 47.112122 184.0 47.170612 156.0 47.18565 172.0 47.345749 164.0 47.37999 152.0 47.401062 116.0 47.559631 176.0 47.602188 212.0 47.802887 184.0 48.158581 144.0 48.34164 156.0 48.410286 188.0 48.55719 156.0 48.76545 208.0 49.16795 156.0 49.268486 216.0 49.308666 148.0 49.744621 148.0 50.138451 204.0 50.200478 152.0 50.410816 164.0 50.436256 156.0 50.518272 168.0 50.564964 152.0 51.013817 160.0 51.099937 220.0 51.219517 224.0 51.479092 184.0 51.530514 144.0 51.872547 212.0 51.929901 224.0 51.984417 228.0 52.10503 156.0 52.174011 204.0 52.330132 160.0 52.509518 240.0 52.788242 144.0 53.118458 156.0 53.812641 168.0 54.056744 176.0 54.589241 168.0 54.618656 164.0 54.820358 200.0 55.075592 164.0 55.103661 204.0 55.216003 168.0 55.389175 204.0 56.769318 160.0 56.976452 168.0 57.523106 160.0 57.639397 172.0 57.672646 216.0 57.932915 180.0 58.020813 152.0 58.313778 224.0 58.342659 200.0 58.353302 200.0 59.048653 160.0 59.221603 152.0 59.377934 148.0 59.43623 176.0 59.600525 156.0 59.789669 208.0 59.823532 148.0 60.074718 208.0 60.791088 212.0 60.97123 152.0 61.182774 180.0 61.519505 160.0 61.808643 144.0 61.860291 176.0 61.951118 168.0 62.051418 188.0 62.078072 148.0 62.236557 232.0 62.296238 144.0 62.396816 144.0 62.543114 180.0 62.64389 192.0 62.881985 164.0 63.237598 176.0 63.462543 140.0 63.757797 144.0 64.064888 172.0 64.337585 164.0 64.522911 152.0 64.839844 224.0 64.977745 180.0 65.037125 144.0 65.15435 176.0 65.260422 172.0 65.509872 148.0 66.595261 144.0 66.900955 188.0 66.992149 160.0 67.018219 152.0 67.057327 184.0 67.142105 248.0 67.175545 136.0 67.189415 252.0 67.311821 188.0 67.692833 144.0 68.032227 160.0 68.045357 180.0 68.328041 156.0 68.500893 212.0 68.51902 180.0 68.890205 164.0 69.27565 240.0 69.389999 180.0 69.790138 148.0 69.909897 152.0 69.963165 148.0 70.03643 144.0 70.059753 148.0 70.234779 196.0 70.617271 232.0 71.051125 144.0 71.072937 156.0 71.11657 156.0 71.419411 112.0 71.452652 164.0 71.624359 204.0 71.890739 224.0 72.291245 152.0 72.423302 152.0 72.655533 208.0 72.736992 168.0 72.837173 144.0 73.030945 168.0 73.098991 164.0 73.347015 232.0 73.429489 176.0 74.099571 180.0 74.246986 188.0 74.343056 140.0 74.531944 156.0 74.557716 160.0 74.863937 216.0 74.950066 148.0 75.272629 152.0 75.692818 200.0 75.96492 156.0 76.023918 180.0 76.075981 196.0 76.159332 144.0 76.280968 160.0 76.71965 152.0 76.86441 204.0 76.949936 176.0 76.984856 152.0 77.121132 140.0 77.444824 176.0 77.464943 156.0 77.504387 188.0 77.786743 176.0 78.192764 216.0 78.576904 272.0 79.0476 204.0 79.404755 176.0 79.911018 140.0 80.099724 156.0 80.613556 148.0 80.747955 156.0 80.792351 180.0 80.969559 164.0 81.134407 140.0 81.172058 144.0 82.51889 216.0 82.544205 232.0 82.574944 160.0 83.11116 140.0 83.39991 176.0 83.430809 148.0 83.683701 184.0 84.340431 208.0 84.495872 160.0 84.739372 172.0 85.227417 168.0 85.451736 160.0 86.069191 228.0 86.240997 156.0 86.44381 180.0 86.535126 256.0 86.967056 184.0 87.20665 140.0 87.71666 188.0 88.304817 172.0 88.523781 216.0 88.537537 152.0 88.604317 160.0 88.939987 196.0 89.528458 152.0 89.578682 192.0 89.601921 212.0 90.129158 176.0 90.357094 176.0 90.389259 264.0 90.536919 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1919.907593 172.0 1920.116821 196.0 1925.519165 172.0 1926.637207 180.0 1928.472168 228.0 1930.614136 192.0 1932.06604 168.0 1937.625244 184.0 1938.895874 184.0 1939.579468 148.0 1940.526245 172.0 1942.008179 176.0 1948.512817 172.0 1949.743042 160.0 1950.244019 156.0 1951.097778 196.0 1952.802612 180.0 1955.204346 388.0 1958.743774 184.0 1959.633545 208.0 1961.775146 240.0 1962.515747 160.0 1965.223511 168.0 1968.957397 204.0 1969.955444 156.0 1971.33374 152.0 1973.446411 168.0 1978.055542 240.0 1982.519409 220.0 1983.095459 204.0 1984.008423 180.0 1984.744263 180.0 1985.861694 148.0 1990.352051 200.0 1990.680664 156.0 1991.666504 168.0 1992.43042 184.0 1996.501343 148.0 1999.321411 256.0 2001.733887 224.0 END IONS BEGIN IONS PEPMASS=269.073 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(ccc1OC(F)F)c2ccc(O)nn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079193 SCANS=1167 45.463917 140.0 45.502842 156.0 46.213135 180.0 46.526207 212.0 47.32653 160.0 48.229 184.0 48.918404 148.0 49.011719 144.0 50.024311 144.0 51.362007 140.0 52.198402 196.0 52.395592 208.0 52.596035 196.0 53.323135 148.0 54.090351 148.0 54.305744 148.0 54.628899 216.0 55.035664 168.0 55.242573 172.0 55.543278 152.0 56.042793 144.0 56.333717 148.0 57.218529 168.0 58.290924 236.0 59.37941 156.0 59.390144 200.0 59.798843 176.0 60.008347 160.0 60.902809 140.0 62.886658 140.0 63.077782 152.0 63.437115 144.0 63.779987 164.0 65.405144 156.0 65.571037 196.0 67.984558 140.0 68.573326 140.0 68.886833 160.0 71.123207 192.0 71.146713 272.0 72.609665 152.0 74.576553 152.0 75.024101 248.0 75.203499 236.0 76.53141 148.0 77.094841 176.0 79.611229 196.0 80.636703 196.0 81.281395 160.0 81.383713 236.0 82.676178 200.0 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1818.815796 140.0 1830.386475 148.0 1866.203979 144.0 1872.390991 152.0 1955.32959 140.0 1957.838623 156.0 1972.025146 152.0 1976.75647 144.0 1977.358276 144.0 1985.127563 156.0 1985.368164 128.0 1997.864258 176.0 1998.193359 176.0 END IONS BEGIN IONS PEPMASS=194.621 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=URAPIDIL HYDROCHLORIDE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079195 SCANS=1014 46.019947 188.0 46.42725 204.0 51.72076 236.0 52.925758 252.0 54.739391 152.0 55.619064 176.0 57.954185 152.0 60.105637 168.0 60.902931 160.0 62.035801 180.0 63.077908 184.0 64.798248 160.0 66.943359 192.0 68.764786 176.0 72.886513 212.0 73.966072 140.0 76.081268 192.0 78.071457 220.0 78.161171 228.0 79.408379 140.0 81.970261 184.0 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251.190384 164.0 276.16983 600.0 300.175507 244.0 367.30481 140.0 1235.541016 184.0 1236.197144 208.0 1242.217163 144.0 1243.880249 148.0 1385.199707 160.0 1388.379395 152.0 1485.509644 176.0 1500.791016 200.0 1542.872192 180.0 1556.36377 152.0 1574.206787 144.0 1595.337891 220.0 1603.289307 172.0 1609.271851 148.0 1615.99353 148.0 1635.647095 180.0 1649.496948 148.0 1673.974609 244.0 1674.846069 188.0 1695.262817 188.0 1713.67688 140.0 1721.256958 160.0 1724.470581 208.0 1739.454468 192.0 1740.973877 240.0 1751.619751 160.0 1755.595337 152.0 1762.732666 176.0 1767.70813 168.0 1772.531372 152.0 1773.956177 144.0 1895.612183 140.0 1897.189575 172.0 1898.342773 140.0 1906.337769 140.0 1909.076172 164.0 1911.781616 164.0 1913.844604 204.0 1919.054932 188.0 1926.219727 180.0 1942.711914 164.0 1945.572754 168.0 1963.72583 168.0 1966.407959 156.0 1972.794067 212.0 1982.556763 152.0 1988.205811 180.0 END IONS BEGIN IONS PEPMASS=278.19 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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212.0 1999.59021 164.0 2002.635132 152.0 2002.839966 184.0 2003.142822 168.0 END IONS BEGIN IONS PEPMASS=231.11 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_E2_F11_BE2_01_15736.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=TFMPP [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=FC(F)(F)c1cccc(c1)N2CCNCC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079198 SCANS=1057 44.974121 140.0 44.988804 144.0 45.075623 140.0 45.153156 176.0 45.510952 188.0 45.872982 128.0 45.933537 168.0 45.959171 156.0 46.041515 148.0 46.301178 140.0 46.544422 172.0 46.576511 196.0 46.735569 168.0 46.919437 144.0 46.957619 172.0 47.219849 160.0 47.278675 144.0 47.460865 144.0 47.774006 356.0 47.836128 140.0 48.164116 160.0 48.383991 176.0 48.451851 168.0 48.855843 156.0 48.939346 196.0 49.007599 212.0 49.092628 176.0 49.160984 160.0 49.181919 192.0 49.29755 136.0 49.384518 168.0 49.595943 168.0 49.964695 216.0 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192.0 200.521423 268.0 200.55423 160.0 201.019577 180.0 201.062988 1156.0 201.874252 108.0 202.082733 956.0 202.130096 184.0 202.287827 256.0 202.868179 112.0 203.090378 172.0 203.197449 96.0 203.981354 144.0 204.358505 152.0 204.46843 236.0 204.724655 168.0 205.685471 180.0 205.836777 192.0 206.142426 156.0 206.256744 168.0 206.476898 152.0 206.594162 148.0 207.361557 140.0 208.633148 152.0 208.728027 140.0 209.11319 180.0 209.147064 224.0 209.747177 172.0 209.845184 156.0 210.171112 184.0 210.38179 168.0 210.869949 152.0 211.04628 212.0 211.104111 1292.0 211.749466 176.0 211.861771 172.0 212.064148 600.0 212.103073 368.0 212.265305 156.0 212.950195 160.0 213.074142 208.0 213.496567 140.0 213.828217 140.0 214.083664 2760.0 214.378632 172.0 214.454407 164.0 215.09053 604.0 215.721222 184.0 215.922958 144.0 215.958069 168.0 216.019485 160.0 216.118958 160.0 217.155975 224.0 217.267441 216.0 217.430557 156.0 217.6203 172.0 217.969147 172.0 218.699341 180.0 219.700363 228.0 219.868546 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230.371704 272.0 230.416519 140.0 230.467392 176.0 230.510422 248.0 230.586075 176.0 230.670486 176.0 230.726883 416.0 230.775513 208.0 230.829498 264.0 230.870346 200.0 230.901901 240.0 230.974274 536.0 231.000717 200.0 231.065643 636.0 231.076813 788.0 231.113205 228932.0 231.217911 240.0 231.315018 412.0 231.34993 236.0 231.393723 1204.0 231.464966 360.0 231.484055 576.0 231.518906 120.0 231.576508 1640.0 231.611862 10464.0 231.653137 420.0 231.708237 200.0 231.768112 116.0 231.853287 200.0 231.912399 412.0 231.950806 384.0 232.024216 136.0 232.066055 248.0 232.114975 64864.0 232.22403 128.0 232.266464 128.0 232.29805 128.0 232.381485 140.0 232.613663 392.0 232.809067 216.0 232.872742 148.0 232.967896 280.0 233.074493 192.0 233.116653 3288.0 233.165939 132.0 233.201584 120.0 233.239304 108.0 233.281021 204.0 233.317566 196.0 233.364838 204.0 233.424774 292.0 233.515915 172.0 233.551132 256.0 233.590973 188.0 233.63765 280.0 233.660187 292.0 233.706848 176.0 233.750198 260.0 233.782837 284.0 233.812561 480.0 233.937546 352.0 234.074188 100.0 234.109528 180.0 234.576111 144.0 234.641373 124.0 234.828156 96.0 234.971024 172.0 235.026627 144.0 235.163254 100.0 235.341385 96.0 235.597092 108.0 237.876923 148.0 238.908417 136.0 239.175888 116.0 241.699234 140.0 242.32518 144.0 249.76474 112.0 267.001556 152.0 272.133636 128.0 273.153931 172.0 359.992035 124.0 380.283203 140.0 525.392883 140.0 631.390198 176.0 633.056702 148.0 805.961121 148.0 1171.416504 168.0 1291.862061 184.0 1341.503784 192.0 1357.002441 192.0 1361.390381 172.0 1449.294556 208.0 1480.633667 140.0 1510.041138 148.0 1534.829224 256.0 1544.638306 164.0 1563.083008 208.0 1589.610107 160.0 1592.436279 148.0 1612.849487 200.0 1616.2323 156.0 1629.276855 140.0 1630.080322 160.0 1632.089844 168.0 1636.313965 148.0 1640.95459 172.0 1653.653076 180.0 1659.66394 184.0 1705.249146 192.0 1708.521729 184.0 1711.171753 188.0 1713.733276 180.0 1716.35437 148.0 1716.947998 188.0 1722.709229 256.0 1729.282837 152.0 1729.34082 240.0 1742.168457 180.0 1745.052368 216.0 1752.734741 208.0 1763.642212 164.0 1782.927246 240.0 1787.678589 156.0 1793.321167 176.0 1802.612915 172.0 1806.88269 172.0 1810.598633 152.0 1831.185425 152.0 1832.744385 140.0 1833.161987 140.0 1834.431885 204.0 1838.841675 196.0 1840.830811 156.0 1856.002075 156.0 1862.644653 152.0 1864.139526 168.0 1870.701904 200.0 1873.347534 168.0 1873.621338 216.0 1879.216675 212.0 1882.332642 176.0 1890.423706 196.0 1893.245728 196.0 1895.862061 176.0 1905.927856 144.0 1909.031128 168.0 1911.849731 160.0 1912.102051 160.0 1916.186035 200.0 1928.114258 144.0 1930.133545 144.0 1931.559082 144.0 1937.047485 164.0 1948.891113 152.0 1951.677368 236.0 1952.697388 180.0 1952.978882 172.0 1960.753052 148.0 1962.304565 156.0 1967.67749 148.0 1975.224365 140.0 1979.543335 140.0 1980.827515 220.0 1983.122437 152.0 2001.974731 152.0 END IONS BEGIN IONS PEPMASS=459.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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184.0 333.057953 156.0 439.090515 224.0 444.999054 196.0 459.093323 160.0 1125.636841 144.0 1300.902588 176.0 1373.95166 244.0 1385.417725 160.0 1414.834229 148.0 1435.835938 156.0 1535.801025 148.0 1547.397705 212.0 1597.989868 244.0 1618.766846 176.0 1754.290405 204.0 1758.227295 200.0 1792.778931 156.0 1811.942627 176.0 1819.329346 156.0 1820.38208 240.0 1823.177002 152.0 1836.10022 216.0 1868.263794 168.0 1878.670288 160.0 1887.177124 184.0 1903.475586 184.0 1921.98999 140.0 1956.689697 184.0 1971.764526 188.0 1973.523682 176.0 1986.444824 232.0 1988.645386 152.0 END IONS BEGIN IONS PEPMASS=245.097 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Flurbiprofen [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079200 SCANS=1763 46.493713 180.0 52.348152 184.0 61.949596 216.0 64.033081 208.0 67.023155 188.0 67.181305 224.0 71.000854 228.0 73.148407 180.0 76.082985 164.0 76.56115 180.0 85.683777 144.0 104.217758 172.0 108.885201 176.0 109.467484 212.0 110.074295 164.0 115.053192 180.0 116.827637 144.0 121.044472 212.0 124.076698 160.0 128.814423 160.0 132.910248 144.0 134.491272 184.0 135.051102 300.0 139.055634 204.0 150.049118 160.0 152.06221 124.0 153.069534 356.0 155.423416 160.0 159.06131 332.0 160.062973 144.0 160.115646 144.0 160.88974 168.0 161.746689 152.0 165.071533 148.0 165.40329 140.0 169.538376 188.0 170.070038 172.0 171.059952 340.0 172.069366 220.0 173.073257 144.0 176.060471 284.0 177.069382 784.0 178.077255 4708.0 179.054672 196.0 179.085587 4088.0 180.087601 956.0 180.150421 128.0 180.289856 168.0 180.464706 108.0 183.060608 1368.0 183.10141 176.0 184.067764 2372.0 184.098343 132.0 185.070938 632.0 185.926575 192.0 188.847198 204.0 196.069839 440.0 197.076431 1456.0 198.077362 264.0 198.109665 180.0 198.880783 148.0 199.052368 156.0 199.091858 17272.0 199.258392 180.0 200.09436 2368.0 200.2034 156.0 201.104645 276.0 202.407593 152.0 207.098282 168.0 227.419571 140.0 245.095596 140.0 1136.611694 148.0 1486.000244 160.0 1903.158081 272.0 1947.758789 152.0 END IONS BEGIN IONS PEPMASS=338.052 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=FAMOTIDINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079201 SCANS=946 50.86977 164.0 53.031521 152.0 57.465824 168.0 73.569496 140.0 79.500648 140.0 82.345512 240.0 82.359962 176.0 92.54982 168.0 99.938904 176.0 113.016541 620.0 114.022247 176.0 115.561897 164.0 118.182571 176.0 128.02507 168.0 129.715088 204.0 130.860077 152.0 133.016907 212.0 136.427856 252.0 138.010437 788.0 138.104446 140.0 139.041611 152.0 140.476883 152.0 147.005051 668.0 148.005829 168.0 150.810791 156.0 152.305435 152.0 155.039093 5696.0 156.038544 484.0 156.086685 140.0 156.970657 148.0 157.034866 332.0 157.054825 360.0 162.146942 184.0 168.095474 156.0 172.000824 164.0 174.005417 200.0 187.752106 164.0 187.989441 144.0 189.026794 18048.0 189.083817 132.0 189.918213 172.0 189.973083 200.0 190.026535 1400.0 190.799683 148.0 191.022217 704.0 191.253571 156.0 191.438034 176.0 191.611557 140.0 192.022278 140.0 193.37883 152.0 197.233902 188.0 200.036148 248.0 227.020645 144.0 235.916611 156.0 237.607086 176.0 242.051285 852.0 246.90625 148.0 249.131683 160.0 258.824432 172.0 258.981354 156.0 259.079559 15300.0 259.380524 112.0 260.080933 1588.0 261.075348 1620.0 261.879944 104.0 262.076355 176.0 267.112396 140.0 289.909851 140.0 313.499725 140.0 321.016846 112.0 323.025848 144.0 337.100281 152.0 337.266144 168.0 338.053345 2156.0 339.050964 256.0 340.036926 172.0 341.103882 176.0 342.049255 176.0 1076.384399 140.0 1284.127686 180.0 1504.672119 188.0 1512.804932 156.0 1701.13562 164.0 1770.429077 184.0 1813.91333 144.0 1846.344482 148.0 1979.093628 140.0 END IONS BEGIN IONS PEPMASS=240.159 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=SALBUTAMOL SULFATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079202 SCANS=754 47.31163 164.0 58.519279 164.0 59.460926 176.0 59.668297 212.0 63.147564 144.0 65.088654 176.0 67.302185 168.0 67.933929 144.0 70.600716 204.0 74.350098 168.0 76.538635 184.0 78.126091 160.0 89.856651 160.0 95.755661 152.0 103.056259 280.0 104.059502 148.0 105.056725 168.0 106.065231 192.0 106.159157 160.0 107.055138 148.0 108.449677 164.0 117.06028 228.0 118.063744 476.0 119.067146 168.0 120.08181 652.0 121.065178 1044.0 121.531693 140.0 122.06765 152.0 122.64666 144.0 123.072693 172.0 124.47406 152.0 130.065964 868.0 131.051544 236.0 131.067505 156.0 132.044754 200.0 133.053101 664.0 134.055603 180.0 135.828918 188.0 136.054001 184.0 136.079468 124.0 143.050552 176.0 144.34845 268.0 147.072449 172.0 148.037491 188.0 148.076523 7260.0 148.163437 188.0 148.186386 120.0 148.774567 200.0 149.079361 864.0 150.080124 192.0 150.11763 140.0 152.770203 152.0 157.847321 200.0 163.078598 184.0 166.087128 5848.0 167.089798 648.0 170.009766 152.0 185.973022 176.0 198.006363 140.0 204.134949 228.0 207.049728 180.0 207.18721 204.0 209.447952 180.0 221.477402 164.0 222.149246 4852.0 223.154007 496.0 224.158813 144.0 224.94751 144.0 240.16066 3216.0 241.165192 240.0 249.886505 156.0 259.119415 164.0 326.616882 196.0 356.822876 172.0 1595.022095 176.0 1760.321045 152.0 1821.170288 176.0 1842.133057 140.0 1884.487427 184.0 END IONS BEGIN IONS PEPMASS=374.145 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof 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176.0 1989.733887 216.0 1991.121704 212.0 1991.216675 140.0 2001.211792 148.0 2002.120117 196.0 2002.324951 140.0 END IONS BEGIN IONS PEPMASS=266.082 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone" [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079204 SCANS=1178 45.151878 160.0 45.245544 152.0 45.261612 140.0 45.305809 144.0 45.621178 204.0 45.744942 228.0 45.937641 144.0 46.652664 176.0 46.662182 164.0 47.214436 172.0 47.583691 168.0 47.929646 140.0 48.662724 176.0 48.686329 232.0 48.814178 152.0 49.043892 160.0 49.600208 144.0 50.450466 152.0 50.471672 144.0 50.601845 140.0 50.925163 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1843.694824 140.0 1851.565552 184.0 1855.833008 152.0 1860.946655 144.0 1862.878906 164.0 1864.296631 160.0 1871.728882 176.0 1881.014038 140.0 1889.785767 204.0 1907.459839 176.0 1908.929199 172.0 1912.391724 180.0 1912.748535 204.0 1919.265137 184.0 1921.428101 160.0 1931.737671 152.0 1932.208862 232.0 1935.000732 224.0 1936.286621 156.0 1938.442993 272.0 1939.117798 164.0 1953.139648 140.0 1955.955322 144.0 1976.409302 180.0 1989.671387 164.0 1990.399414 168.0 1997.607178 176.0 2001.977295 224.0 END IONS BEGIN IONS PEPMASS=531.156 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg 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1431.123535 168.0 1561.228516 156.0 1585.963989 160.0 1593.280273 156.0 1595.464966 112.0 1644.933838 144.0 1706.089722 188.0 1739.463501 220.0 1767.390991 232.0 1802.547485 140.0 1817.00061 156.0 1823.360596 164.0 1856.844849 156.0 1864.949707 176.0 1871.522217 176.0 1878.873901 144.0 1886.309204 140.0 1898.872681 188.0 1900.998169 184.0 1923.417725 140.0 1960.306152 156.0 1967.980103 204.0 END IONS BEGIN IONS PEPMASS=347.092 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Raclopride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079206 SCANS=1155 45.443977 168.0 45.742329 144.0 45.959309 272.0 47.709515 172.0 49.110905 236.0 49.261658 176.0 50.665661 148.0 52.024773 184.0 52.116692 248.0 53.339348 172.0 54.427776 204.0 55.04771 164.0 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1885.671997 148.0 1890.350586 200.0 1905.663452 188.0 1907.331909 280.0 1921.064209 160.0 1928.92334 188.0 1932.640137 240.0 1933.130127 152.0 1935.467285 168.0 1936.640747 140.0 1946.919556 188.0 1947.086426 148.0 1947.859375 164.0 1952.95752 188.0 1953.555664 172.0 1960.273438 144.0 1963.191284 200.0 1972.41748 200.0 1980.221436 168.0 1984.138062 176.0 1992.036133 176.0 2002.309326 204.0 END IONS BEGIN IONS PEPMASS=189.139 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1H-Cyclopenta[b]quinolin-9-amine, 2,3,5,6,7,8-hexahydro-, monohydrochloride- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Nc1c2CCCc2nc3CCCCc13 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079208 SCANS=1023 45.020962 192.0 45.398956 192.0 45.447979 144.0 45.545982 148.0 45.885101 176.0 45.945793 272.0 46.010571 152.0 46.037575 176.0 46.075397 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172.0 1939.639038 152.0 1944.55957 192.0 1959.191284 144.0 1967.666504 212.0 1980.258423 144.0 1983.92688 172.0 1995.948242 176.0 1998.830322 144.0 END IONS BEGIN IONS PEPMASS=256.181 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003592_G2_H11_BE3_01_15737.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="N'-benzyl-N,N-dimethyl-N'-pyridin-2-ylethane-1,2-diamine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCN(Cc1ccccc1)c2ccccn2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079210 SCANS=1068 44.887539 156.0 44.966251 172.0 45.168007 216.0 45.692535 168.0 45.882431 180.0 45.922886 196.0 46.144524 156.0 46.690819 168.0 46.852798 160.0 47.530964 148.0 48.038647 172.0 48.13802 148.0 48.256851 176.0 48.439529 192.0 48.778114 172.0 49.066284 180.0 49.405647 180.0 50.604763 168.0 50.779163 112.0 50.830135 200.0 50.845745 204.0 51.931503 192.0 52.089394 192.0 52.305088 144.0 52.32571 172.0 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ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Thiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079212 SCANS=2858 56.398273 180.0 59.077976 200.0 89.760643 144.0 122.070091 156.0 123.709404 180.0 130.20787 228.0 146.843933 164.0 154.821609 140.0 158.836899 196.0 165.067429 152.0 187.341141 188.0 189.066772 168.0 191.133102 184.0 193.540024 156.0 196.069046 204.0 208.032166 124.0 208.062332 144.0 209.073853 492.0 210.079376 240.0 219.05864 160.0 219.536118 204.0 220.068436 4384.0 220.128769 120.0 221.073029 640.0 222.072006 184.0 226.194473 184.0 230.640274 168.0 232.032761 264.0 233.042801 224.0 234.048569 524.0 234.641281 180.0 237.04097 112.0 239.027649 380.0 239.880478 152.0 240.039413 372.0 241.042725 192.0 244.010254 148.0 251.035217 304.0 252.039917 4732.0 252.932327 196.0 253.046982 3856.0 254.047012 504.0 255.046997 160.0 269.042419 272.0 280.75647 180.0 285.031738 140.0 298.001343 140.0 298.957245 160.0 300.021545 160.0 300.950989 228.0 311.955231 340.0 312.708344 156.0 312.962769 108.0 313.955139 568.0 314.966797 112.0 316.939056 428.0 318.939331 1012.0 319.940613 168.0 320.011292 148.0 330.951965 504.0 331.067627 184.0 331.516846 172.0 331.965515 8536.0 332.032166 664.0 332.96582 1008.0 333.962555 7788.0 334.023865 156.0 334.921082 148.0 334.967316 864.0 335.962921 172.0 346.94873 332.0 362.941925 160.0 363.953247 180.0 365.002563 128.0 378.931458 244.0 380.916718 292.0 389.723602 144.0 409.379089 208.0 409.942749 988.0 410.303467 116.0 410.390503 156.0 410.491302 204.0 410.898682 244.0 410.950378 7024.0 411.091888 528.0 411.944611 1992.0 412.097198 140.0 412.44046 140.0 412.469574 152.0 412.881958 152.0 412.947632 4640.0 413.040131 132.0 413.086395 200.0 413.286621 172.0 413.320435 112.0 413.948364 776.0 414.432343 180.0 414.944519 280.0 415.210632 144.0 428.963593 504.0 429.988495 160.0 430.961456 404.0 501.204803 180.0 1350.893066 148.0 END IONS BEGIN IONS PEPMASS=377.713 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=VINDESINE SULFATE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC[C@]1(O)C[C@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](O)[C@]7(O)C(=O)N INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079213 SCANS=1031 46.734489 140.0 46.837955 148.0 48.388432 152.0 49.219906 244.0 49.465969 180.0 49.516376 160.0 51.900108 212.0 52.112537 216.0 54.193256 192.0 56.14307 204.0 57.784908 164.0 58.402325 156.0 58.482967 204.0 58.677956 156.0 59.052921 204.0 59.594749 172.0 59.756187 260.0 60.099777 172.0 60.283531 156.0 61.108448 204.0 61.3592 236.0 62.478985 212.0 62.814526 148.0 65.495781 140.0 66.587547 180.0 67.632675 172.0 68.060562 148.0 69.209831 156.0 69.777267 300.0 69.902016 160.0 70.60099 200.0 70.950935 144.0 71.133797 212.0 71.555756 160.0 72.288307 164.0 74.002403 164.0 74.357246 156.0 74.68541 212.0 74.907463 236.0 75.200584 184.0 75.677704 180.0 75.949783 188.0 77.053459 164.0 77.111122 184.0 77.434792 180.0 77.804779 176.0 77.876778 168.0 78.012077 212.0 79.215591 180.0 79.293556 144.0 79.349503 184.0 80.046791 160.0 81.639458 176.0 82.09687 172.0 82.344116 144.0 82.564606 176.0 82.977455 260.0 83.514977 168.0 84.273338 144.0 84.366547 160.0 85.075508 160.0 85.295944 168.0 86.635674 144.0 87.183029 152.0 87.676201 144.0 87.894379 208.0 87.916771 160.0 88.01757 172.0 88.049316 176.0 88.443825 172.0 88.707939 188.0 88.724808 160.0 89.015633 196.0 89.150887 160.0 89.938141 156.0 90.142105 236.0 90.700417 160.0 90.829353 172.0 91.058296 200.0 91.370758 160.0 91.570633 148.0 92.58886 136.0 93.069092 424.0 93.866516 144.0 94.045937 156.0 94.065239 164.0 94.18689 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1428.676758 228.0 1429.767822 140.0 1453.587402 160.0 1462.60083 208.0 1468.795654 156.0 1475.301758 176.0 1480.466431 180.0 1496.568848 200.0 1502.873657 164.0 1512.162354 140.0 1521.611572 256.0 1532.49231 184.0 1535.633911 180.0 1549.548218 216.0 1577.144409 180.0 1590.357666 216.0 1597.015991 156.0 1635.220947 164.0 1642.956421 140.0 1644.909302 208.0 1674.512573 148.0 1681.924072 140.0 1685.468506 220.0 1689.842773 232.0 1730.87439 196.0 1738.094116 144.0 1740.252197 148.0 1741.290161 236.0 1744.098511 172.0 1751.212402 164.0 1753.453613 252.0 1758.357544 164.0 1761.547119 164.0 1762.842041 152.0 1767.491333 172.0 1768.855591 152.0 1769.207153 212.0 1770.312378 176.0 1773.671997 220.0 1775.39917 176.0 1775.466187 212.0 1779.18335 160.0 1780.207642 152.0 1811.456543 168.0 1821.992676 156.0 1823.496704 220.0 1828.327393 168.0 1836.873169 148.0 1841.351562 184.0 1842.490234 152.0 1844.147949 192.0 1846.31958 256.0 1864.279663 236.0 1865.80957 192.0 1868.527222 144.0 1872.064941 140.0 1879.728271 164.0 1881.678955 156.0 1885.739014 148.0 1902.994873 188.0 1910.155762 204.0 1915.143433 180.0 1918.213257 252.0 1920.713135 184.0 1922.894409 144.0 1931.168335 208.0 1943.204468 200.0 1944.371582 196.0 1948.322876 192.0 1963.568359 252.0 1971.275269 152.0 1977.271118 200.0 1977.651733 172.0 1980.16626 160.0 1982.434204 152.0 1987.932251 204.0 END IONS BEGIN IONS PEPMASS=494.266 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=IMATINIB MESYLATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079218 SCANS=1037 66.340912 240.0 66.407394 192.0 70.143509 156.0 71.67366 140.0 77.92421 192.0 84.083427 204.0 87.538345 180.0 92.456238 156.0 98.084641 196.0 99.095932 176.0 105.032646 188.0 107.074074 152.0 107.579247 148.0 109.074867 164.0 111.087883 188.0 112.099068 144.0 115.425583 168.0 119.047333 324.0 120.057808 172.0 121.080582 164.0 123.767189 172.0 129.050156 192.0 131.017868 164.0 131.059921 452.0 132.042755 164.0 132.066101 176.0 133.494431 188.0 137.117523 184.0 137.409012 164.0 142.124222 164.0 143.649216 140.0 146.061295 164.0 148.111328 156.0 149.083603 156.0 150.72113 168.0 158.05304 160.0 160.809845 152.0 161.138123 184.0 166.574722 184.0 167.088867 156.0 168.106644 164.0 172.072815 176.0 173.09288 184.0 174.11264 188.0 179.080612 244.0 180.090469 228.0 182.384033 152.0 185.079117 140.0 186.096252 148.0 189.140381 336.0 190.102982 168.0 190.143234 128.0 192.064621 204.0 192.095581 212.0 193.087967 124.0 194.093964 276.0 200.40889 184.0 201.15625 172.0 203.092636 96.0 204.081848 284.0 206.084854 180.0 207.076294 176.0 207.096329 168.0 209.06871 148.0 209.109009 200.0 212.777237 152.0 214.12355 248.0 214.718079 140.0 217.133713 2292.0 218.134644 448.0 219.092911 136.0 220.076218 168.0 221.107574 904.0 221.484177 144.0 222.091431 3672.0 223.096497 1400.0 224.09845 184.0 224.712601 144.0 225.088684 152.0 229.095688 148.0 231.091263 168.0 231.56955 216.0 235.10228 140.0 236.082901 152.0 237.099274 152.0 238.110001 572.0 239.107452 140.0 241.100067 164.0 246.104401 144.0 246.985687 152.0 247.086685 3196.0 247.637421 232.0 248.089325 628.0 249.098068 192.0 250.114044 152.0 251.10968 176.0 251.551422 184.0 257.469879 156.0 260.092072 160.0 261.105988 196.0 261.21994 168.0 262.091797 148.0 262.682373 160.0 263.115601 180.0 264.112366 1992.0 264.62262 128.0 265.095367 796.0 265.149414 220.0 265.377075 172.0 271.651581 128.0 273.104248 140.0 274.101013 628.0 275.101227 152.0 276.122467 316.0 277.153595 148.0 279.128571 148.0 280.123688 140.0 282.077332 148.0 282.657715 200.0 283.180817 172.0 286.148438 152.0 288.103424 140.0 289.90451 164.0 290.130249 1632.0 291.128265 652.0 293.569153 176.0 295.974792 156.0 308.852875 160.0 309.160767 172.0 311.133392 124.0 314.679413 172.0 315.156219 172.0 323.138367 144.0 324.119415 200.0 325.198853 176.0 326.1539 160.0 328.166656 188.0 332.384094 140.0 333.121002 136.0 334.120819 140.0 334.189941 188.0 335.902191 204.0 337.145538 184.0 338.121735 136.0 340.679352 160.0 341.156128 124.0 343.373718 164.0 348.184937 164.0 348.586151 152.0 350.132416 328.0 350.621735 164.0 351.128418 612.0 351.159943 488.0 352.130707 276.0 352.158112 436.0 353.14389 152.0 355.174011 140.0 361.128784 156.0 362.138 136.0 364.108612 144.0 364.151978 396.0 365.129669 272.0 366.172852 916.0 367.168213 352.0 369.166687 156.0 370.188446 376.0 375.900757 156.0 376.153625 1472.0 376.342712 96.0 377.147156 968.0 377.66629 196.0 377.707458 380.0 378.041565 152.0 378.139191 936.0 379.141693 3104.0 379.202026 228.0 379.251892 116.0 380.146393 1032.0 380.685364 188.0 381.150116 232.0 382.181885 188.0 385.9263 152.0 390.172455 128.0 392.160217 156.0 392.775299 152.0 394.166351 25228.0 394.437683 200.0 395.170807 6460.0 395.294708 144.0 395.366608 116.0 395.951935 148.0 396.103577 160.0 396.170868 600.0 396.493286 100.0 397.183655 108.0 397.863708 144.0 398.17868 132.0 400.432983 196.0 405.699432 152.0 407.079651 176.0 410.199005 136.0 410.52832 184.0 412.18869 112.0 413.683838 196.0 415.215302 112.0 416.006653 140.0 417.221313 152.0 417.90863 172.0 430.071808 160.0 431.16629 148.0 439.200226 180.0 451.751801 188.0 455.031921 200.0 456.221466 140.0 456.693481 180.0 467.48764 196.0 470.73877 172.0 472.557678 232.0 473.328125 164.0 475.760437 160.0 476.255219 276.0 477.252228 276.0 478.254272 260.0 483.068481 140.0 483.252228 160.0 485.407227 236.0 486.855377 156.0 492.307251 168.0 493.337433 100.0 493.475067 164.0 493.632965 180.0 493.803101 128.0 493.904785 148.0 493.955505 116.0 494.196594 1040.0 494.267822 46440.0 494.540131 116.0 494.666412 172.0 494.771667 188.0 494.825623 240.0 495.141693 160.0 495.193237 312.0 495.269531 16144.0 495.384064 140.0 495.421082 164.0 495.630829 104.0 495.855591 120.0 495.977692 104.0 496.197632 160.0 496.272522 2884.0 496.37558 176.0 496.847473 132.0 497.274719 416.0 497.401886 116.0 497.456879 96.0 497.60434 252.0 497.740845 164.0 497.827698 120.0 498.009857 192.0 498.054047 136.0 498.100586 100.0 498.214478 136.0 498.24588 160.0 498.313477 104.0 498.386871 108.0 499.357086 120.0 522.694214 152.0 1223.84314 176.0 1236.870117 144.0 1432.809814 200.0 1594.447998 144.0 1823.556152 172.0 1859.127075 172.0 1914.202881 144.0 1917.966431 180.0 1938.460938 180.0 END IONS BEGIN IONS PEPMASS=303.243 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=5-Nonyloxytryptamine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079219 SCANS=1626 44.916187 208.0 45.033134 200.0 45.136036 152.0 45.255123 264.0 45.434715 144.0 45.753227 144.0 45.842125 196.0 46.213459 172.0 46.344795 188.0 46.843395 160.0 47.303589 200.0 47.588749 148.0 47.616211 192.0 47.731686 148.0 48.034641 200.0 48.145061 184.0 48.197556 244.0 48.211372 196.0 48.250076 140.0 48.642899 236.0 49.558395 196.0 49.590626 168.0 49.627075 144.0 49.725269 212.0 49.843235 144.0 49.86853 212.0 49.976814 220.0 50.064457 168.0 50.282608 152.0 50.30378 140.0 50.723907 248.0 50.986488 148.0 51.13155 180.0 51.244045 196.0 51.322437 164.0 51.49295 148.0 51.772564 152.0 51.901535 200.0 52.720615 160.0 52.88549 172.0 52.95499 200.0 53.601471 160.0 53.706882 144.0 53.815887 164.0 53.862621 164.0 54.128799 160.0 54.344269 208.0 54.646938 148.0 55.087746 196.0 55.29327 140.0 55.41766 200.0 55.500504 112.0 55.747074 148.0 57.066975 168.0 57.152706 144.0 57.220436 144.0 57.345467 168.0 57.60651 164.0 57.63068 156.0 57.692646 140.0 58.188049 144.0 58.203232 176.0 58.384068 164.0 58.938946 196.0 59.050541 172.0 59.292439 152.0 59.381363 176.0 59.520069 108.0 59.636234 140.0 59.982559 172.0 60.00877 184.0 60.039608 144.0 60.095139 228.0 60.124458 188.0 60.204739 168.0 60.26189 180.0 60.599182 164.0 60.866062 192.0 61.085102 184.0 61.285934 220.0 61.87632 164.0 61.920166 144.0 62.156883 164.0 62.238503 152.0 62.255779 160.0 62.770359 168.0 62.91954 196.0 63.02607 184.0 63.645397 164.0 63.735939 140.0 63.875843 144.0 63.890797 160.0 64.176842 164.0 64.189636 168.0 64.26297 196.0 64.371506 140.0 64.771339 212.0 65.154739 148.0 65.553825 120.0 65.871613 140.0 65.910393 160.0 65.939476 164.0 66.051041 236.0 66.259872 156.0 66.318741 188.0 66.417114 148.0 66.548569 176.0 66.987801 152.0 67.845619 200.0 68.024429 144.0 68.105728 212.0 68.461784 200.0 68.654594 176.0 68.666138 144.0 68.897232 168.0 69.080727 148.0 69.234657 204.0 69.267784 176.0 69.654282 184.0 69.931961 148.0 70.040184 164.0 70.231873 156.0 70.255226 156.0 70.713066 188.0 71.325279 140.0 71.337044 152.0 71.355537 232.0 71.61805 152.0 71.650063 164.0 71.918182 352.0 72.344154 220.0 72.423737 148.0 72.503372 188.0 72.951469 192.0 73.216896 176.0 73.327637 252.0 74.089737 160.0 74.163422 176.0 74.240578 176.0 74.295464 188.0 74.561607 188.0 74.983261 160.0 75.050491 196.0 75.064285 140.0 75.198853 140.0 75.267418 156.0 75.8284 248.0 75.928955 152.0 76.246666 160.0 76.408379 144.0 76.603355 144.0 76.955643 168.0 77.504852 140.0 77.729301 160.0 77.966606 148.0 78.244286 144.0 78.556213 140.0 78.930634 204.0 79.033226 184.0 79.2705 196.0 79.737236 176.0 79.788788 152.0 80.160782 188.0 80.603317 164.0 81.653831 144.0 81.738388 168.0 82.378426 164.0 82.414558 176.0 82.673141 140.0 83.829819 136.0 84.156433 188.0 84.512848 148.0 84.769203 148.0 84.823166 216.0 84.914024 140.0 85.161804 188.0 85.387871 212.0 86.08448 184.0 86.298828 140.0 86.365402 176.0 86.509911 164.0 88.146576 180.0 88.183823 168.0 88.208122 204.0 88.486862 188.0 88.602432 204.0 88.623589 140.0 88.670441 184.0 88.777298 168.0 88.827942 280.0 89.357712 172.0 89.455574 164.0 89.61377 192.0 89.708 232.0 89.768333 216.0 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104.096436 196.0 105.069931 1412.0 105.181587 164.0 105.557503 156.0 105.840164 144.0 106.066498 280.0 106.087784 140.0 106.112389 200.0 106.467369 156.0 106.668724 184.0 106.81884 140.0 106.897018 148.0 106.997871 172.0 107.048866 328.0 107.407959 160.0 107.476036 208.0 108.256134 176.0 108.487389 172.0 110.060265 156.0 110.250359 172.0 110.344421 368.0 110.819519 164.0 111.348137 168.0 112.02964 184.0 112.067566 148.0 112.337418 176.0 112.599144 236.0 113.024048 168.0 113.324715 144.0 113.430679 196.0 113.545174 196.0 114.190811 188.0 114.390823 160.0 114.650673 200.0 114.944954 196.0 115.019653 140.0 115.054382 4148.0 115.173386 144.0 116.021088 168.0 116.058838 488.0 116.589584 176.0 117.057877 2024.0 117.675224 152.0 117.947426 204.0 118.042549 156.0 118.063637 244.0 118.702026 176.0 119.115364 176.0 119.443596 140.0 119.74614 236.0 119.771317 168.0 120.077026 156.0 121.273369 160.0 121.418068 196.0 121.729691 228.0 121.749451 240.0 121.901031 144.0 122.019722 168.0 123.059639 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152.0 139.69548 172.0 139.756653 144.0 140.04892 156.0 140.616776 144.0 140.726517 172.0 140.992294 144.0 141.058319 176.0 141.541107 156.0 142.065125 5804.0 142.572998 148.0 142.696609 168.0 143.049789 104.0 143.073364 2348.0 143.20108 148.0 143.6492 144.0 144.050171 160.0 144.078674 456.0 145.053436 340.0 145.080399 164.0 145.247086 188.0 145.568695 164.0 145.660278 152.0 146.06041 468.0 146.103561 464.0 146.241837 168.0 146.277939 148.0 146.516357 188.0 147.106293 136.0 147.172363 156.0 147.77774 180.0 148.075485 1348.0 148.964539 144.0 149.077972 172.0 149.54567 212.0 149.657654 168.0 149.694168 224.0 149.742874 144.0 150.293808 160.0 150.613617 168.0 150.755325 156.0 150.892197 140.0 150.950882 144.0 152.337601 176.0 153.016861 176.0 153.16954 144.0 153.19664 220.0 153.818054 172.0 153.853149 204.0 154.257751 148.0 154.665894 168.0 155.104309 140.0 155.449051 156.0 155.533432 184.0 156.184433 208.0 156.254089 156.0 156.412628 164.0 157.057541 136.0 157.455551 164.0 157.752899 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282.209473 180.0 282.527191 240.0 282.828369 176.0 283.407715 160.0 283.637054 212.0 284.202881 180.0 284.495758 232.0 284.840057 164.0 285.167877 268.0 285.194397 288.0 285.275848 308.0 285.321899 160.0 285.376648 264.0 285.453491 120.0 285.498871 104.0 285.516388 280.0 285.5672 112.0 285.630646 164.0 285.678833 312.0 285.762207 132.0 285.794922 140.0 285.859589 356.0 285.925171 176.0 285.969513 368.0 285.999298 276.0 286.073456 376.0 286.136292 444.0 286.218719 270796.0 286.306274 136.0 286.358612 124.0 286.436951 196.0 286.481812 252.0 286.54126 244.0 286.578125 536.0 286.60672 252.0 286.652649 264.0 286.728302 252.0 286.771423 6264.0 286.816559 400.0 286.854401 188.0 286.910309 324.0 286.942474 188.0 286.990204 216.0 287.02243 220.0 287.075623 172.0 287.111572 228.0 287.220856 81336.0 287.323792 240.0 287.357025 172.0 287.410461 272.0 287.671722 108.0 287.703033 104.0 287.856506 108.0 287.901398 116.0 288.036469 124.0 288.12384 168.0 288.222931 7496.0 288.382812 160.0 288.493927 144.0 288.557465 100.0 288.613312 108.0 288.71344 140.0 288.76593 216.0 288.815948 268.0 288.887024 196.0 288.915802 236.0 288.964203 164.0 289.080688 280.0 289.138641 312.0 289.192444 268.0 289.227417 300.0 289.260468 140.0 289.300934 124.0 289.373413 344.0 289.509064 144.0 289.647919 140.0 289.774933 192.0 289.848816 112.0 289.933289 96.0 289.972748 112.0 290.134491 144.0 290.316772 136.0 290.500793 164.0 290.578278 144.0 290.916962 124.0 291.1427 144.0 291.423004 124.0 292.01825 112.0 297.057739 152.0 297.09082 96.0 297.950287 148.0 300.190979 152.0 301.064056 168.0 301.231445 156.0 302.267029 196.0 302.661652 160.0 303.139771 140.0 303.175385 156.0 303.243011 3660.0 304.244904 468.0 304.293304 100.0 304.725372 144.0 305.155243 220.0 315.612152 140.0 423.796234 156.0 743.506348 140.0 765.774719 152.0 770.220337 144.0 875.195923 180.0 961.459717 96.0 1017.832825 268.0 1128.840698 156.0 1149.874878 144.0 1151.110229 204.0 1177.391357 156.0 1217.785889 240.0 1247.609619 160.0 1266.769165 172.0 1321.221313 148.0 1327.044189 160.0 1328.342285 204.0 1330.744385 180.0 1341.861572 212.0 1346.568115 176.0 1353.369019 220.0 1364.888794 160.0 1365.146118 172.0 1370.003906 180.0 1374.936768 188.0 1391.406372 204.0 1429.308594 140.0 1440.889648 204.0 1442.469116 148.0 1478.047241 156.0 1489.839111 176.0 1490.699585 144.0 1504.934204 172.0 1514.260254 176.0 1518.460938 240.0 1566.469727 148.0 1572.525391 172.0 1573.685791 180.0 1583.847778 152.0 1593.025513 168.0 1623.483154 156.0 1624.718384 164.0 1636.661621 200.0 1640.198364 176.0 1641.875366 160.0 1642.197998 140.0 1650.208618 172.0 1675.408447 140.0 1682.144287 148.0 1698.796875 192.0 1699.116821 188.0 1702.835327 144.0 1706.796387 160.0 1719.812744 152.0 1720.562622 128.0 1728.647461 140.0 1729.839233 144.0 1733.557983 140.0 1734.138184 168.0 1734.859253 188.0 1735.729858 148.0 1736.683594 176.0 1736.857666 208.0 1737.936157 204.0 1758.540894 192.0 1759.192017 212.0 1764.438354 156.0 1769.38269 216.0 1776.539551 160.0 1783.164551 144.0 1786.418579 164.0 1789.515625 176.0 1798.637085 156.0 1802.403687 140.0 1804.812622 168.0 1809.754028 140.0 1817.28894 196.0 1820.242798 156.0 1821.983887 176.0 1823.114014 184.0 1823.470947 144.0 1824.805542 160.0 1826.855103 252.0 1827.195435 188.0 1827.978149 196.0 1835.533936 176.0 1836.463501 140.0 1847.277222 144.0 1850.657715 160.0 1850.828979 196.0 1851.471313 188.0 1853.312988 168.0 1860.937988 144.0 1864.898193 168.0 1874.735107 164.0 1877.269531 152.0 1877.416138 156.0 1877.778442 228.0 1892.113892 140.0 1892.347656 156.0 1895.855713 160.0 1899.306396 168.0 1899.471191 200.0 1900.191284 188.0 1907.169434 184.0 1914.159058 160.0 1921.131592 140.0 1925.478394 168.0 1932.66394 160.0 1935.578735 164.0 1936.318604 160.0 1938.811157 184.0 1939.258179 140.0 1943.300781 232.0 1950.243286 124.0 1956.985596 168.0 1957.839722 144.0 1958.086304 176.0 1964.062012 208.0 1969.260742 140.0 1971.495972 172.0 1972.512329 160.0 1973.263794 164.0 1977.81958 180.0 1979.04126 220.0 1984.561279 140.0 1984.738647 200.0 1988.917114 184.0 1989.387573 144.0 1989.849121 212.0 1991.065674 156.0 1991.554199 168.0 1992.362549 140.0 1994.637451 148.0 1994.770752 168.0 1995.144165 196.0 1998.915283 168.0 1999.778564 176.0 END IONS BEGIN IONS PEPMASS=416.28 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Salmeterol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079220 SCANS=1207 45.840809 200.0 46.240555 196.0 46.92247 176.0 47.664326 156.0 47.767437 220.0 50.877151 200.0 51.46944 176.0 52.358543 176.0 52.377266 140.0 53.055008 220.0 55.217854 160.0 55.897305 148.0 56.331165 176.0 56.538994 152.0 58.223015 176.0 60.215588 148.0 62.863468 156.0 63.233276 168.0 65.566711 152.0 69.587898 144.0 72.164871 144.0 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1948.578735 140.0 1962.237915 180.0 1967.231201 180.0 1971.965698 164.0 1978.971802 212.0 END IONS BEGIN IONS PEPMASS=413.208 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=VINCRISTINE SULFATE [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079221 SCANS=1075 45.063908 204.0 45.350288 176.0 47.050735 140.0 48.366329 164.0 50.064144 248.0 51.842819 168.0 56.275932 148.0 56.452251 140.0 56.835728 180.0 57.055008 144.0 57.140736 144.0 57.268688 180.0 57.977272 148.0 58.054585 196.0 58.46476 152.0 61.346786 368.0 62.07695 140.0 65.420166 140.0 66.09803 152.0 67.145851 200.0 67.937531 232.0 68.504684 160.0 70.427238 200.0 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1834.026978 172.0 1847.159546 176.0 1889.649414 148.0 1889.865723 160.0 1894.869995 224.0 1897.946899 160.0 1899.542725 148.0 1904.781128 152.0 1911.628052 156.0 1931.799927 216.0 1939.444336 220.0 1941.99585 140.0 1945.953491 164.0 1947.428711 144.0 1957.489624 184.0 1972.983032 160.0 1987.040161 148.0 1989.771484 216.0 END IONS BEGIN IONS PEPMASS=825.407 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=VINCRISTINE SULFATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC[C@]1(O)C[C@@H]2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079222 SCANS=1079 77.221344 176.0 109.095757 168.0 116.914452 144.0 122.101532 200.0 124.111702 232.0 134.102341 196.0 138.133926 204.0 140.107605 148.0 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501.268585 216.0 507.252991 152.0 511.200836 168.0 529.307068 344.0 531.242981 140.0 532.248108 152.0 540.275696 120.0 541.291687 112.0 542.28656 160.0 548.762024 148.0 550.731323 172.0 552.296936 112.0 554.272766 140.0 556.284729 116.0 557.27771 164.0 562.22937 148.0 564.272278 128.0 566.273987 244.0 571.312561 176.0 572.312012 172.0 576.299316 164.0 584.285828 148.0 587.292847 148.0 588.296509 148.0 589.368713 168.0 590.281982 144.0 596.248352 104.0 598.984253 192.0 599.292603 352.0 600.281982 144.0 602.286316 116.0 604.307983 232.0 606.332703 196.0 612.294556 172.0 616.29425 160.0 623.301758 108.0 627.322021 144.0 628.3526 152.0 636.313171 124.0 637.380066 144.0 639.401611 144.0 646.340332 232.0 648.321106 128.0 649.386169 164.0 650.313232 112.0 654.27771 160.0 655.337524 116.0 659.368958 236.0 661.32782 168.0 663.352234 120.0 664.30835 252.0 664.343018 148.0 665.326477 112.0 665.349609 96.0 670.134766 180.0 674.32782 100.0 676.310486 140.0 677.304749 140.0 678.309021 144.0 678.342896 388.0 679.337952 104.0 682.011353 148.0 683.332214 144.0 687.341614 148.0 687.432922 172.0 688.360535 108.0 691.346985 172.0 694.32959 112.0 695.31842 100.0 696.350525 216.0 697.351929 220.0 701.325745 140.0 705.366272 1164.0 706.140991 180.0 706.370056 448.0 707.36554 188.0 715.33429 132.0 716.373901 136.0 717.351379 100.0 719.394958 172.0 723.380493 768.0 724.371033 164.0 725.378662 292.0 733.364014 448.0 734.369202 252.0 736.328369 148.0 737.393921 120.0 747.375671 248.0 748.373718 408.0 749.379028 236.0 765.383362 1912.0 765.533264 196.0 766.388428 708.0 767.390442 340.0 768.392151 140.0 775.365479 236.0 776.372986 100.0 777.662781 140.0 778.376465 136.0 781.552795 192.0 783.393738 568.0 785.361023 128.0 789.18866 152.0 793.369934 148.0 800.860046 204.0 806.763611 156.0 807.395752 1676.0 807.566528 160.0 808.400269 1000.0 809.401428 216.0 810.306335 192.0 812.080627 140.0 813.34021 140.0 822.382141 164.0 823.389282 1036.0 824.398071 420.0 825.148315 100.0 825.201172 144.0 825.298035 204.0 825.407776 11124.0 825.54718 164.0 825.684875 136.0 826.413513 5484.0 826.5401 164.0 826.627563 140.0 827.032898 156.0 827.29364 124.0 827.411377 1908.0 828.067749 156.0 828.136475 164.0 828.336975 156.0 828.42041 376.0 829.374084 148.0 829.418762 244.0 829.944336 160.0 830.378967 324.0 831.365723 136.0 833.190125 292.0 END IONS BEGIN IONS PEPMASS=294.147 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Irinotecan hydrochloride [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079223 SCANS=1054 46.121418 152.0 70.145042 140.0 70.468796 176.0 98.099335 148.0 110.060013 636.0 111.0625 304.0 115.258636 212.0 116.456177 164.0 122.547722 196.0 124.110085 144.0 135.053207 156.0 138.06044 388.0 139.921158 148.0 142.074127 156.0 144.56163 180.0 148.061981 160.0 150.066711 164.0 156.569931 216.0 157.065918 208.0 158.636276 144.0 159.062714 160.0 162.051163 212.0 163.076355 180.0 165.062302 252.0 166.068756 184.0 166.589813 144.0 167.117889 1212.0 167.260971 232.0 167.567413 260.0 168.080505 200.0 169.072815 144.0 169.114227 140.0 173.034592 144.0 174.55777 232.0 175.567627 356.0 176.071686 184.0 176.176529 156.0 179.583008 336.0 180.080399 284.0 181.080719 140.0 181.857239 144.0 182.082764 192.0 182.550369 172.0 186.071091 156.0 186.587006 548.0 187.095108 136.0 187.207657 172.0 187.592377 296.0 190.289276 288.0 194.087555 564.0 194.593597 224.0 195.088028 312.0 195.147263 312.0 198.547623 200.0 199.595062 208.0 200.08078 384.0 200.588272 624.0 201.054245 172.0 201.089539 584.0 201.594452 460.0 202.08847 140.0 202.113937 184.0 202.587265 172.0 203.078629 232.0 204.096619 220.0 206.603592 212.0 207.073029 184.0 207.474182 208.0 208.103653 216.0 208.606628 172.0 209.085571 152.0 209.580872 148.0 210.238327 168.0 211.104965 140.0 211.266937 172.0 212.093643 196.0 214.082367 180.0 214.58493 368.0 215.09581 368.0 215.181625 148.0 215.589447 832.0 215.616867 380.0 216.096848 260.0 216.579453 188.0 217.582336 160.0 218.10228 212.0 220.587158 164.0 221.119568 168.0 222.09137 216.0 222.122528 876.0 222.596741 340.0 222.628708 152.0 223.101227 820.0 223.127106 192.0 223.604797 460.0 224.57692 124.0 224.607758 216.0 228.123611 132.0 228.599808 196.0 228.628555 464.0 229.0979 136.0 229.132538 784.0 229.606705 2164.0 229.636322 1140.0 230.10881 568.0 230.137909 712.0 230.616501 212.0 231.112183 140.0 232.132141 176.0 234.080612 156.0 235.123199 188.0 235.61174 144.0 236.105392 200.0 236.578125 140.0 236.624039 144.0 237.082703 356.0 237.129532 788.0 237.585678 200.0 237.638504 440.0 238.141953 184.0 238.593658 180.0 239.920517 148.0 241.331436 144.0 241.585037 156.0 242.593079 204.0 242.625732 720.0 242.88295 176.0 243.13205 696.0 243.631699 1132.0 243.982239 188.0 244.135956 1144.0 244.638931 376.0 245.633408 192.0 246.110184 168.0 246.641266 180.0 247.14032 172.0 247.644806 152.0 249.102829 120.0 249.15065 212.0 249.641632 180.0 250.10321 148.0 250.170227 152.0 250.642639 148.0 251.140747 156.0 251.602753 1060.0 252.077576 156.0 252.102509 212.0 252.599518 192.0 253.134918 144.0 253.492874 236.0 255.983322 152.0 257.131775 736.0 257.621765 316.0 257.648285 220.0 258.060516 148.0 258.135437 244.0 258.630768 188.0 258.656982 184.0 259.135925 176.0 259.16156 152.0 259.611542 168.0 260.627747 176.0 262.117676 176.0 263.111938 108.0 264.121185 304.0 264.635925 224.0 265.108612 272.0 265.144348 156.0 265.628204 404.0 265.649628 324.0 266.143372 432.0 271.144897 236.0 271.643188 392.0 272.151733 4808.0 272.652222 2096.0 272.813049 196.0 272.921539 172.0 273.105682 192.0 273.15564 484.0 273.645386 160.0 274.116394 116.0 274.604309 180.0 275.1185 584.0 276.124908 116.0 276.583435 176.0 277.119904 172.0 278.142212 220.0 279.109772 168.0 279.318665 140.0 279.627502 316.0 280.133728 212.0 284.127533 152.0 285.147339 260.0 285.337067 176.0 286.131287 544.0 286.635834 272.0 287.685181 140.0 289.141998 140.0 289.416199 144.0 290.100494 176.0 290.476959 216.0 291.111084 376.0 292.117828 280.0 292.159912 168.0 292.202698 236.0 292.444641 120.0 292.665588 144.0 292.741547 104.0 293.053864 208.0 293.087341 160.0 293.130463 728.0 293.198425 104.0 293.239349 252.0 293.546478 160.0 293.602753 184.0 293.638153 316.0 293.667786 136.0 293.70517 156.0 293.776642 256.0 293.86731 124.0 293.944763 156.0 294.049591 188.0 294.147583 80988.0 294.284027 232.0 294.339539 96.0 294.382599 260.0 294.423584 272.0 294.464417 232.0 294.49646 236.0 294.522156 104.0 294.552673 236.0 294.648407 33252.0 294.728821 156.0 294.822662 232.0 294.878601 228.0 294.912445 136.0 294.97699 148.0 295.018616 144.0 295.054749 232.0 295.149567 5736.0 295.206573 108.0 295.264984 228.0 295.33609 180.0 295.448273 124.0 295.537384 124.0 295.568024 112.0 295.650848 1172.0 296.143768 304.0 296.185028 164.0 296.392242 120.0 296.595581 276.0 296.890717 108.0 296.927948 192.0 296.969543 216.0 297.149658 200.0 297.204895 204.0 297.24762 120.0 297.272949 132.0 297.310699 100.0 297.377838 136.0 298.632019 116.0 299.019165 192.0 302.131561 148.0 303.154358 164.0 304.117126 144.0 304.144867 144.0 305.148834 220.0 306.13324 188.0 306.896637 140.0 307.105835 448.0 310.119781 184.0 314.662048 660.0 316.140137 160.0 316.205872 164.0 317.133453 152.0 318.097839 144.0 318.148315 156.0 319.104309 348.0 319.143494 176.0 320.151886 396.0 321.15448 408.0 322.158752 200.0 323.127014 156.0 324.109253 200.0 328.173218 160.0 330.133942 176.0 330.177338 164.0 331.139832 420.0 332.143066 168.0 333.156799 292.0 334.047424 184.0 335.101349 284.0 335.137482 152.0 336.138367 140.0 337.119171 144.0 339.878326 164.0 342.949036 184.0 345.120972 176.0 345.173035 148.0 346.111328 316.0 347.140747 240.0 348.145599 800.0 349.035248 144.0 349.154846 4720.0 349.366272 192.0 350.156921 1260.0 351.16272 204.0 351.46756 212.0 352.157349 160.0 353.129944 152.0 358.197113 176.0 360.164001 216.0 361.156189 124.0 362.170776 172.0 363.136414 208.0 364.103668 164.0 365.088226 132.0 371.322083 148.0 372.167694 132.0 373.115295 104.0 373.17984 264.0 374.183472 360.0 375.116058 196.0 375.151886 144.0 375.19043 196.0 376.172394 124.0 376.900116 160.0 377.162903 104.0 384.269531 164.0 385.194733 156.0 386.164093 148.0 386.191467 176.0 387.14917 180.0 391.161743 132.0 392.15564 128.0 393.142151 656.0 394.147675 268.0 395.149872 184.0 400.168915 100.0 401.178986 96.0 402.136536 148.0 402.180847 372.0 404.160919 1588.0 405.163086 340.0 406.167816 140.0 412.813171 144.0 414.136566 148.0 414.214783 140.0 417.163574 160.0 418.168274 144.0 419.102814 212.0 428.163086 144.0 429.068573 172.0 430.204163 284.0 431.169586 144.0 431.210907 224.0 432.120636 144.0 432.195953 196.0 432.234619 124.0 440.184296 232.0 440.213531 200.0 443.175018 168.0 444.166931 136.0 445.159821 236.0 446.18454 168.0 447.775848 136.0 448.14563 372.0 449.138794 208.0 450.155426 156.0 456.186493 364.0 458.20636 4624.0 459.209503 1380.0 459.329193 168.0 460.166595 228.0 460.213593 780.0 461.220062 236.0 462.161621 144.0 473.150452 208.0 474.153748 208.0 474.196564 248.0 475.240814 140.0 484.190094 176.0 487.279572 168.0 502.197876 2100.0 503.193512 524.0 504.20166 320.0 505.222961 180.0 505.589874 152.0 586.48114 164.0 783.73877 160.0 1017.304077 160.0 1984.82373 192.0 END IONS BEGIN IONS PEPMASS=587.286 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Irinotecan hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCc1c2Cn3c(cc4c(COC(=O)[C@]4(O)CC)c3=O)-c2nc5ccc(OC(=O)N6CCC(CC6)N7CCCCC7)cc15 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079224 SCANS=1065 46.542828 172.0 48.174065 144.0 51.881458 184.0 54.715549 256.0 59.261791 172.0 60.631721 156.0 60.726292 156.0 61.434044 268.0 64.387474 196.0 76.32663 212.0 80.310532 188.0 85.735817 168.0 85.933121 144.0 88.767921 156.0 89.032516 148.0 89.179062 212.0 92.044678 192.0 92.659439 192.0 93.05452 156.0 96.089333 176.0 96.614868 144.0 97.634834 180.0 98.096855 624.0 98.427017 216.0 99.055931 200.0 99.097534 156.0 108.056618 148.0 110.060356 1932.0 111.068108 208.0 111.102547 168.0 111.503601 164.0 112.076088 612.0 112.322647 172.0 113.191269 264.0 120.613571 128.0 124.055222 216.0 124.112724 9088.0 125.116928 1060.0 126.108727 100.0 128.054962 148.0 136.06842 156.0 136.226349 160.0 137.103516 152.0 138.835831 264.0 140.156921 188.0 145.549469 152.0 149.214828 212.0 149.3069 124.0 150.12709 708.0 151.130966 160.0 153.825455 140.0 154.119339 156.0 159.376923 192.0 161.889328 148.0 161.950104 200.0 167.118195 19284.0 167.17926 168.0 168.120819 2872.0 168.147903 156.0 169.124878 240.0 175.554749 216.0 184.529831 160.0 188.673187 164.0 188.902908 164.0 194.08194 344.0 195.119019 184.0 195.149139 8336.0 196.071487 156.0 196.152145 1120.0 197.170563 104.0 198.16954 160.0 200.01178 140.0 207.086365 308.0 208.099976 152.0 213.160599 160.0 215.596786 184.0 224.178833 164.0 231.085175 188.0 235.114441 212.0 235.829117 144.0 241.109207 148.0 243.097458 160.0 246.11113 360.0 246.148071 204.0 247.122391 600.0 249.101486 160.0 251.078094 176.0 260.133759 144.0 262.10202 200.0 262.730713 140.0 263.92572 144.0 265.133148 180.0 270.975677 172.0 272.087494 180.0 273.076202 160.0 273.102509 112.0 273.31012 144.0 274.113586 444.0 275.117676 420.0 276.014893 152.0 276.122253 128.0 278.400787 220.0 281.033783 144.0 282.707855 188.0 285.141327 164.0 286.677216 180.0 287.144684 144.0 288.120056 148.0 288.638458 168.0 290.125702 164.0 291.110443 132.0 292.121552 248.0 298.135834 156.0 299.164246 140.0 300.084076 140.0 301.092773 216.0 302.100769 148.0 302.177063 188.0 303.113525 328.0 303.147583 984.0 304.122833 144.0 305.095062 156.0 305.12851 152.0 306.088715 160.0 306.124908 120.0 307.102081 316.0 307.200592 144.0 315.143524 144.0 316.118896 700.0 317.12915 268.0 318.134033 1440.0 318.198578 156.0 319.108002 284.0 319.141144 608.0 320.116608 184.0 321.152161 108.0 322.089539 180.0 325.134186 152.0 329.12616 668.0 329.190521 252.0 329.852509 152.0 330.12619 292.0 331.099274 156.0 331.143097 6272.0 331.988647 216.0 332.148132 1624.0 333.084473 124.0 333.148102 308.0 333.715149 160.0 334.08609 324.0 334.132843 132.0 334.16626 196.0 334.432495 120.0 334.564758 144.0 335.136932 632.0 336.140839 188.0 338.090668 168.0 339.095673 212.0 340.090363 168.0 341.631531 100.0 342.102448 172.0 343.130676 216.0 344.153717 224.0 345.116913 148.0 345.160278 300.0 346.094055 1916.0 346.158722 132.0 346.367493 152.0 347.100983 592.0 347.143066 488.0 348.110992 1988.0 349.08197 320.0 349.110382 268.0 349.159973 300.0 350.091644 160.0 350.129913 164.0 351.083954 144.0 351.133667 284.0 352.338104 160.0 353.186646 164.0 353.826538 156.0 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1694.238892 140.0 1755.537476 188.0 1764.881348 196.0 1779.166138 224.0 1794.671997 140.0 1823.640869 216.0 1860.663086 200.0 1893.490601 140.0 1893.914917 196.0 1907.511963 184.0 1919.779541 204.0 1994.095215 176.0 END IONS BEGIN IONS PEPMASS=243.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(5R,9R,Z)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2-ol" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C/C=C\1/[C@@H]2Cc3nc(O)ccc3[C@@]1(N)CC(=C2)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079225 SCANS=989 45.009075 140.0 55.146824 168.0 56.552402 184.0 56.796635 176.0 58.803005 140.0 59.198963 140.0 59.488743 212.0 61.410622 140.0 63.604092 176.0 63.882175 212.0 64.576042 212.0 67.295876 144.0 68.030968 272.0 68.661156 156.0 68.991394 168.0 69.167633 148.0 70.448845 144.0 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192.0 245.153488 540.0 1095.343018 176.0 1467.925415 172.0 1520.469604 152.0 1533.792847 180.0 1556.918091 116.0 1596.792358 160.0 1744.022583 140.0 1751.028076 188.0 1796.391724 164.0 1840.678467 256.0 1895.70752 176.0 1956.958252 144.0 1964.863892 204.0 1973.492798 176.0 1988.321533 168.0 END IONS BEGIN IONS PEPMASS=264.176 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Metylperon [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079226 SCANS=1077 45.224384 184.0 45.350288 176.0 45.468311 188.0 45.523354 152.0 45.575741 156.0 45.655052 148.0 45.916321 184.0 45.945999 152.0 46.27206 184.0 47.283112 172.0 47.299534 144.0 47.361153 228.0 47.418697 160.0 47.487251 156.0 47.562717 184.0 47.680836 148.0 47.711075 148.0 47.917515 160.0 48.284698 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1958.302979 216.0 1997.152832 248.0 2002.065674 144.0 END IONS BEGIN IONS PEPMASS=345.196 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=SB 205607 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c5cccc(O)c5 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079228 SCANS=990 53.346745 200.0 82.075188 196.0 105.854172 140.0 107.051361 140.0 109.081039 212.0 133.057785 176.0 147.070908 144.0 156.08168 396.0 157.091064 152.0 158.096939 172.0 158.32579 148.0 162.091919 160.0 168.07959 160.0 168.098801 188.0 169.085983 360.0 170.096481 580.0 173.084564 180.0 180.076462 176.0 181.081665 144.0 182.105103 276.0 188.10878 324.0 195.099777 152.0 198.091019 236.0 199.089508 164.0 199.124664 340.0 200.104599 312.0 200.127121 140.0 206.105057 112.0 207.104813 176.0 208.112534 208.0 210.102997 176.0 211.123245 172.0 212.133347 172.0 222.640732 160.0 225.112442 204.0 226.122467 136.0 227.128326 332.0 243.146591 212.0 244.151276 396.0 245.000198 144.0 245.157394 116.0 265.129913 120.0 266.171112 140.0 272.109833 128.0 274.129303 192.0 284.115021 208.0 286.118256 444.0 288.219208 144.0 300.14093 148.0 300.387451 152.0 302.153168 1152.0 303.156189 316.0 310.418182 196.0 311.169067 164.0 314.142822 156.0 315.147461 296.0 335.27124 140.0 343.063782 148.0 344.248138 156.0 345.049927 144.0 345.195953 10448.0 345.284088 136.0 346.200043 1980.0 347.200775 320.0 END IONS BEGIN IONS PEPMASS=288.115 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=R(+)-SCH-23390 hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c3ccccc3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079229 SCANS=1076 45.077271 172.0 46.128307 180.0 53.179783 140.0 59.653206 140.0 63.523266 168.0 64.58094 144.0 65.578018 152.0 65.878151 176.0 66.133636 172.0 67.803078 200.0 68.346626 188.0 68.628288 188.0 68.719002 180.0 69.405418 228.0 70.714821 196.0 76.683594 168.0 82.044662 176.0 83.364159 188.0 86.334053 148.0 86.685783 196.0 90.0364 240.0 90.482651 176.0 91.054527 692.0 91.083374 232.0 93.606468 156.0 93.926392 244.0 96.38427 176.0 97.055656 176.0 98.150879 204.0 103.057732 316.0 104.068123 212.0 105.070122 1312.0 106.075607 144.0 110.620689 188.0 111.42598 140.0 112.090866 184.0 112.643631 168.0 112.950127 152.0 115.057076 416.0 116.065041 172.0 117.071602 168.0 119.078812 184.0 120.05732 188.0 120.081909 140.0 121.060799 184.0 122.920715 188.0 125.018166 104.0 127.01445 164.0 128.062927 444.0 128.650406 220.0 129.069916 1604.0 130.073135 180.0 131.049896 140.0 132.055527 316.0 132.080582 156.0 134.095047 920.0 137.010315 300.0 139.970993 260.0 140.246643 184.0 141.011734 1484.0 142.014954 140.0 142.074524 140.0 143.006958 668.0 143.049652 548.0 144.058167 1768.0 145.06456 508.0 146.060806 192.0 146.078384 160.0 146.81781 148.0 147.074722 412.0 147.585709 164.0 147.926819 152.0 148.073959 136.0 149.010849 192.0 149.643204 184.0 151.536057 152.0 153.009613 504.0 153.16478 160.0 154.015762 140.0 154.928543 152.0 155.02565 1456.0 156.031158 228.0 156.777161 140.0 157.024353 432.0 158.031158 392.0 159.067734 176.0 160.075195 408.0 161.081818 320.0 162.087723 280.0 165.012573 196.0 165.070557 296.0 165.641174 140.0 166.074356 296.0 166.207764 152.0 167.025681 236.0 167.087326 240.0 167.110855 120.0 169.022614 600.0 173.553864 212.0 173.902771 140.0 174.091858 152.0 174.115433 188.0 174.706833 152.0 176.109039 164.0 177.069244 172.0 177.769119 152.0 178.077606 152.0 179.025101 1824.0 179.08786 128.0 179.11441 180.0 180.028061 400.0 180.085297 148.0 180.676056 184.0 181.023239 680.0 181.100021 216.0 182.038452 536.0 182.583176 252.0 183.047104 132.0 184.053635 380.0 185.040131 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230.054108 236.0 231.054733 320.0 231.091919 140.0 234.072159 220.0 235.588562 168.0 236.587982 148.0 238.111923 152.0 238.15799 152.0 240.022949 256.0 240.967438 216.0 242.053421 676.0 242.105728 144.0 244.020248 152.0 245.077911 252.0 245.150146 188.0 246.292023 172.0 246.560715 148.0 247.589981 164.0 248.088165 184.0 248.128922 148.0 248.750076 164.0 249.475723 148.0 250.124649 192.0 250.633911 188.0 251.226639 176.0 251.902176 168.0 252.285416 132.0 253.149963 108.0 255.051636 152.0 256.05954 200.0 257.073273 1024.0 257.818329 168.0 257.891846 192.0 258.081696 340.0 259.073181 692.0 259.165497 172.0 260.073059 156.0 261.085083 284.0 262.88266 144.0 266.580811 156.0 267.768707 120.0 269.131317 260.0 271.122253 116.0 272.416199 204.0 277.124023 212.0 278.134705 2024.0 278.319183 240.0 278.635315 728.0 278.769836 144.0 279.14563 416.0 279.408234 168.0 279.667786 188.0 280.014038 160.0 280.098602 136.0 280.430511 156.0 282.126221 204.0 286.088104 152.0 286.153076 168.0 286.387817 248.0 286.69101 220.0 287.140259 192.0 287.497009 152.0 287.628448 360.0 287.70163 180.0 287.828247 156.0 287.856842 176.0 287.897369 204.0 287.948578 116.0 287.989929 164.0 288.045715 140.0 288.116058 81868.0 288.202759 144.0 288.254761 256.0 288.434875 152.0 288.500763 176.0 288.532318 156.0 288.669525 160.0 288.79187 208.0 288.941132 112.0 289.04599 136.0 289.118347 12564.0 289.349213 140.0 289.433746 124.0 289.628845 128.0 289.7789 128.0 290.113037 23252.0 290.330719 156.0 290.634613 312.0 290.733765 100.0 290.959534 140.0 291.041168 144.0 291.115662 2492.0 291.225525 136.0 292.028046 108.0 292.159332 156.0 292.238861 184.0 292.2789 112.0 299.127777 116.0 302.180878 188.0 303.143463 176.0 306.109528 152.0 309.413086 160.0 317.138275 216.0 318.610901 188.0 327.119934 216.0 333.128693 140.0 359.093292 112.0 360.100922 140.0 361.117279 104.0 362.117188 216.0 472.187805 140.0 557.268494 584.0 558.283813 136.0 1114.477417 172.0 1227.125977 160.0 1301.63269 188.0 1495.938965 140.0 1558.989136 148.0 1626.453491 252.0 1643.684082 140.0 1667.582397 188.0 1677.610596 240.0 1755.606201 160.0 1763.219849 140.0 1767.242065 156.0 1778.882812 192.0 1787.758301 224.0 1846.920044 200.0 1855.466309 164.0 1884.479126 180.0 1944.654297 152.0 1964.028931 148.0 1981.567749 156.0 1984.501343 176.0 END IONS BEGIN IONS PEPMASS=478.22 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LACIDIPINE [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccccc2/C=C/C(=O)OC(C)(C)C)/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079230 SCANS=2912 66.352173 140.0 75.01075 200.0 77.364647 188.0 78.098137 140.0 84.985611 100.0 90.353752 176.0 102.826981 192.0 103.067291 156.0 103.536606 200.0 104.264923 140.0 107.676147 188.0 111.469849 152.0 116.623833 140.0 119.182571 144.0 119.867989 152.0 120.114349 164.0 125.021217 144.0 125.729897 156.0 126.458481 140.0 129.371246 140.0 130.728531 152.0 131.450897 256.0 131.706604 152.0 133.082947 160.0 134.695023 160.0 136.38884 192.0 136.423706 164.0 142.212708 204.0 145.662186 152.0 146.395737 160.0 148.403748 168.0 150.06192 168.0 150.381485 140.0 151.285904 160.0 153.926498 176.0 158.130402 156.0 159.690964 176.0 160.527069 172.0 168.889221 144.0 170.639633 192.0 172.783447 164.0 173.286118 148.0 174.304169 160.0 176.000488 176.0 179.036758 180.0 179.275421 120.0 179.99675 192.0 180.138306 160.0 180.833923 128.0 181.467911 368.0 182.17688 180.0 186.068481 160.0 186.655365 184.0 187.365738 164.0 188.265854 148.0 190.37175 184.0 191.072647 168.0 192.144348 148.0 193.332489 180.0 194.08873 148.0 194.677002 248.0 196.061676 260.0 197.962036 148.0 198.054459 152.0 198.528107 200.0 199.955246 160.0 200.611542 196.0 201.158798 140.0 203.207718 144.0 204.128006 156.0 205.010468 140.0 205.523743 172.0 205.854858 184.0 206.417801 156.0 206.904205 152.0 207.118973 232.0 207.775421 156.0 208.596741 164.0 209.569473 144.0 210.480927 168.0 210.68454 160.0 214.315521 176.0 217.070633 192.0 217.996613 172.0 218.131805 180.0 219.35112 124.0 220.112518 172.0 220.841583 140.0 221.093063 208.0 222.361496 152.0 223.074707 100.0 224.08989 116.0 224.771973 164.0 224.968964 140.0 225.097336 312.0 226.012009 144.0 226.282349 112.0 227.525558 148.0 230.090729 320.0 231.093979 156.0 231.475357 140.0 231.599533 192.0 231.654053 164.0 232.044998 168.0 232.518204 176.0 233.061768 160.0 234.013107 112.0 235.617996 144.0 236.263046 156.0 238.129807 152.0 239.076385 152.0 239.513901 164.0 240.102676 852.0 240.559219 140.0 241.104996 208.0 241.266647 224.0 242.105164 148.0 243.861145 172.0 245.062332 196.0 246.522644 144.0 246.850876 144.0 248.140884 156.0 249.035233 164.0 252.123276 244.0 252.413589 164.0 253.055908 184.0 253.118225 176.0 254.400116 152.0 256.480469 168.0 256.708618 192.0 256.938019 136.0 258.687714 140.0 259.059174 176.0 259.090118 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456.132294 236.0 457.058716 160.0 457.13681 140.0 460.130676 160.0 462.084869 152.0 462.41864 244.0 464.312286 152.0 464.642578 140.0 466.798737 144.0 470.39624 144.0 470.584625 132.0 470.806519 100.0 471.119904 144.0 471.245605 152.0 471.363678 152.0 471.52356 192.0 471.888062 112.0 472.0159 96.0 472.748627 116.0 472.819641 112.0 472.911896 152.0 473.096619 108.0 474.13324 236.0 475.132446 252.0 475.824127 244.0 476.088928 104.0 476.128845 168.0 476.514709 116.0 476.835358 176.0 476.953339 120.0 477.08313 368.0 477.114532 108.0 477.146942 196.0 477.225769 184.0 477.266907 116.0 477.309448 124.0 477.355713 176.0 477.516968 160.0 477.550842 236.0 477.599701 120.0 477.694824 268.0 477.751312 212.0 477.798279 120.0 477.850464 228.0 477.989105 112.0 478.039032 260.0 478.102661 332.0 478.147369 248.0 478.221039 157708.0 478.509979 132.0 478.610504 332.0 478.664124 188.0 478.740234 184.0 478.819641 160.0 478.892853 220.0 478.93927 1756.0 479.003632 184.0 479.026581 188.0 479.101532 244.0 479.155548 164.0 479.223938 66136.0 479.426758 248.0 479.562714 108.0 479.621857 240.0 479.746185 160.0 479.809204 104.0 479.936462 116.0 479.980255 152.0 480.067261 112.0 480.227478 8996.0 480.338654 288.0 480.424286 136.0 480.563293 196.0 480.723907 188.0 480.750488 244.0 480.793762 100.0 480.885834 140.0 481.162201 160.0 481.226166 1528.0 481.459961 100.0 481.590393 144.0 481.639893 116.0 481.671082 112.0 481.718079 276.0 481.789856 132.0 481.837708 148.0 481.883087 144.0 481.988983 288.0 482.033417 260.0 482.099152 412.0 482.154938 100.0 482.228027 128.0 482.318207 112.0 482.376129 184.0 482.453766 244.0 482.739685 160.0 482.985687 128.0 483.162292 148.0 483.532898 124.0 486.120056 104.0 491.429504 108.0 492.243256 108.0 496.228027 168.0 497.247711 148.0 509.540527 168.0 514.724487 96.0 524.136963 156.0 524.90271 148.0 535.507385 152.0 633.831055 152.0 638.894348 100.0 707.488647 140.0 738.920044 104.0 818.010803 160.0 927.667114 140.0 1027.537964 152.0 1043.845459 144.0 1048.312866 156.0 1095.585938 148.0 1840.079346 148.0 END IONS BEGIN IONS PEPMASS=456.238 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=LACIDIPINE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCO/C(=C\1/C(C(=C(C)N=C1C)C(=O)OCC)c2ccccc2/C=C/C(=O)OC(C)(C)C)/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079231 SCANS=2914 52.782711 148.0 73.595375 156.0 76.932854 244.0 82.531944 216.0 100.974586 184.0 103.587242 172.0 105.67601 156.0 124.299004 220.0 129.072601 224.0 130.069427 172.0 132.539337 236.0 135.379608 140.0 137.6539 160.0 143.041748 156.0 144.050049 172.0 145.984238 164.0 152.741058 144.0 155.081818 140.0 165.072556 360.0 166.097061 272.0 167.084091 156.0 168.723724 180.0 175.059128 204.0 178.046722 360.0 179.047409 152.0 179.086746 176.0 180.865631 236.0 182.096298 140.0 182.397232 212.0 183.07254 152.0 184.076187 176.0 185.062622 192.0 188.082932 160.0 191.076843 144.0 191.722473 148.0 192.079208 148.0 193.056839 176.0 193.083511 180.0 194.092316 420.0 195.076263 356.0 195.104584 284.0 196.055328 412.0 196.112305 128.0 197.114441 308.0 199.038498 156.0 199.078339 108.0 201.051544 144.0 201.093124 152.0 207.04451 176.0 208.048065 180.0 208.113312 336.0 209.114471 164.0 209.140381 176.0 210.088409 148.0 211.330704 184.0 218.093597 148.0 220.110352 324.0 221.090103 172.0 222.052948 140.0 222.087326 440.0 222.12709 144.0 223.096893 152.0 224.074448 144.0 224.139832 152.0 225.079422 148.0 227.084457 172.0 227.106216 240.0 227.207443 180.0 227.36647 140.0 229.068268 188.0 234.089447 468.0 235.046097 180.0 235.096497 456.0 236.106216 1116.0 237.080566 192.0 237.108307 240.0 238.091324 304.0 238.123627 292.0 239.073303 364.0 239.091705 212.0 239.701828 164.0 240.071732 192.0 240.101349 2176.0 241.101562 428.0 241.130646 200.0 242.112137 96.0 242.383957 156.0 245.06691 136.0 246.098862 576.0 247.057297 168.0 247.091705 156.0 252.12149 296.0 253.104874 124.0 253.131897 164.0 254.085098 264.0 254.115631 144.0 262.087677 1208.0 263.084808 252.0 264.102631 1620.0 265.101074 332.0 265.165253 180.0 266.080963 320.0 266.112793 152.0 267.094604 272.0 267.119812 336.0 268.13266 2440.0 269.13678 144.0 270.134094 208.0 278.085052 164.0 279.091614 156.0 280.095459 1320.0 281.102966 284.0 282.112854 1572.0 283.117828 756.0 285.114258 240.0 290.081177 636.0 292.090607 244.0 292.133667 424.0 294.572174 192.0 295.170258 152.0 297.410797 144.0 298.105347 152.0 303.870911 176.0 308.092163 736.0 308.128998 776.0 309.095123 176.0 310.143005 2268.0 310.817841 176.0 311.147186 448.0 312.149963 156.0 313.144043 264.0 317.020599 140.0 325.201996 192.0 326.098846 292.0 326.147034 180.0 327.104309 152.0 328.797455 160.0 333.9664 136.0 334.105804 160.0 336.11676 548.0 337.128052 132.0 352.111389 164.0 353.223663 168.0 354.13269 9564.0 354.227295 264.0 354.582794 144.0 354.935181 140.0 355.135803 3232.0 356.136139 360.0 356.171448 284.0 357.147156 240.0 371.142792 168.0 380.150452 212.0 382.163574 1360.0 383.173004 924.0 384.174774 144.0 391.033264 148.0 398.160522 412.0 399.153595 240.0 399.238525 148.0 399.954651 200.0 400.174103 4756.0 400.24527 156.0 401.179321 980.0 402.184052 560.0 403.099396 192.0 410.19696 2920.0 411.200287 660.0 411.96463 188.0 412.219452 228.0 412.946869 192.0 426.561798 208.0 432.166412 168.0 455.222382 140.0 456.087799 172.0 456.239105 1264.0 457.239838 520.0 459.257812 176.0 END IONS BEGIN IONS PEPMASS=280.183 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Sibutramine hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)CC(N(C)C)C1(CCC1)c2ccc(Cl)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079232 SCANS=1251 45.033112 160.0 45.091896 196.0 45.192192 152.0 45.520596 184.0 45.559849 152.0 45.648254 288.0 45.664394 188.0 45.798988 168.0 45.848839 196.0 45.924339 160.0 45.966164 140.0 46.032879 180.0 46.496868 176.0 46.526512 152.0 46.915596 260.0 46.926506 208.0 47.274822 164.0 47.395325 140.0 47.698627 144.0 47.777012 188.0 47.787323 160.0 48.034618 160.0 48.182606 180.0 48.330269 188.0 48.34549 192.0 48.542202 152.0 48.590748 188.0 48.73521 172.0 48.922901 140.0 49.067791 148.0 49.236629 148.0 49.349819 208.0 49.418354 160.0 49.57238 176.0 49.603214 148.0 49.632656 160.0 49.742088 140.0 49.930367 164.0 50.028862 144.0 50.065472 164.0 50.142956 184.0 50.188023 136.0 50.36306 140.0 50.401146 192.0 50.416748 208.0 50.493092 176.0 50.993568 156.0 51.016312 180.0 51.147182 164.0 51.245445 152.0 51.282497 188.0 51.729584 224.0 51.890038 152.0 52.073715 140.0 52.083771 248.0 52.101009 328.0 52.123997 140.0 52.190117 224.0 52.200184 148.0 52.230385 148.0 52.370003 140.0 52.597824 336.0 52.810226 152.0 52.982487 252.0 53.319122 144.0 53.33802 152.0 53.441273 188.0 53.667034 172.0 53.748718 192.0 53.776443 232.0 53.789722 164.0 53.960506 280.0 54.074604 160.0 54.105343 160.0 54.141949 140.0 54.166851 148.0 54.291058 204.0 54.395603 148.0 54.419094 184.0 54.513103 160.0 54.595425 148.0 54.617485 164.0 54.722649 244.0 54.738167 148.0 54.779797 196.0 55.052475 172.0 55.173428 144.0 55.219269 144.0 55.407913 172.0 55.835979 180.0 55.881893 236.0 55.947842 148.0 56.092342 148.0 56.172863 180.0 56.221386 152.0 56.26091 144.0 56.283306 152.0 56.744144 144.0 56.871811 152.0 56.889668 144.0 56.991795 156.0 57.253536 164.0 57.395187 220.0 57.450211 124.0 57.473621 160.0 57.558151 232.0 57.654831 152.0 57.683548 200.0 57.922634 192.0 57.960506 204.0 58.429379 188.0 58.45097 208.0 58.520988 252.0 58.557533 192.0 58.718132 196.0 58.749596 200.0 58.845745 224.0 59.129623 152.0 59.307735 156.0 59.459576 216.0 59.481064 188.0 59.603928 164.0 59.871445 164.0 59.977905 172.0 59.994862 312.0 60.087395 144.0 60.107452 160.0 60.173824 172.0 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1721.463013 172.0 1722.867065 264.0 1723.293457 172.0 1724.124512 180.0 1726.123535 216.0 1728.340332 160.0 1728.53894 168.0 1730.50061 208.0 1731.461182 176.0 1734.44397 148.0 1734.800415 168.0 1734.966187 148.0 1737.868896 164.0 1739.337769 160.0 1739.770264 196.0 1741.27478 196.0 1742.86731 256.0 1743.897827 144.0 1744.77063 168.0 1745.843262 160.0 1746.580933 236.0 1746.849609 156.0 1747.891968 168.0 1748.264038 176.0 1749.254517 144.0 1752.835815 168.0 1755.803467 172.0 1756.712646 156.0 1759.683594 184.0 1759.967529 180.0 1760.829346 152.0 1761.39563 168.0 1762.523438 172.0 1762.682129 172.0 1765.415649 220.0 1766.252075 152.0 1767.105347 140.0 1769.205933 176.0 1769.339966 188.0 1769.582764 168.0 1769.766846 180.0 1775.758545 228.0 1776.312134 168.0 1777.881104 160.0 1779.131714 160.0 1779.635498 160.0 1780.105713 172.0 1780.903564 172.0 1781.432739 188.0 1781.962036 200.0 1784.954224 164.0 1786.429199 196.0 1788.975952 156.0 1789.422119 188.0 1790.904175 188.0 1791.485352 184.0 1792.125732 260.0 1793.684814 216.0 1795.615601 156.0 1795.683105 160.0 1796.830322 156.0 1796.914673 140.0 1797.412476 208.0 1797.505249 192.0 1798.357666 200.0 1799.517212 188.0 1799.843384 164.0 1802.774536 160.0 1804.380493 148.0 1809.626099 188.0 1811.108032 156.0 1812.150024 180.0 1813.175293 140.0 1813.870361 216.0 1815.67627 140.0 1818.195923 212.0 1820.471069 160.0 1821.481812 148.0 1822.033936 184.0 1822.739136 204.0 1824.124512 148.0 1824.20105 188.0 1824.438965 200.0 1825.289185 180.0 1827.322021 168.0 1827.517822 152.0 1828.02832 224.0 1828.955933 208.0 1831.408203 188.0 1831.800049 164.0 1834.75708 204.0 1835.225952 200.0 1836.104248 164.0 1841.797119 152.0 1841.925293 208.0 1843.044434 220.0 1845.830933 228.0 1847.02832 192.0 1847.156616 156.0 1848.782227 140.0 1850.348633 144.0 1851.59021 188.0 1852.15686 180.0 1852.69519 196.0 1853.11499 208.0 1853.560547 248.0 1854.182251 188.0 1857.237305 160.0 1858.121948 196.0 1860.851196 152.0 1860.914673 120.0 1861.005737 156.0 1861.183716 168.0 1861.769897 172.0 1865.782593 160.0 1865.988892 168.0 1867.261597 160.0 1867.519531 152.0 1869.274536 152.0 1869.472534 160.0 1873.062744 148.0 1874.105103 144.0 1874.794556 192.0 1875.485474 224.0 1876.087769 200.0 1876.863281 204.0 1877.294434 160.0 1877.906738 156.0 1878.924683 268.0 1880.262085 208.0 1880.473999 160.0 1881.151123 204.0 1881.306519 144.0 1882.593872 176.0 1883.283936 176.0 1885.875977 176.0 1886.420532 140.0 1886.989624 224.0 1887.181396 144.0 1888.314209 188.0 1888.988892 188.0 1889.931885 196.0 1892.407227 180.0 1893.896729 168.0 1894.407837 152.0 1894.667725 140.0 1895.109619 148.0 1895.302612 196.0 1896.548096 144.0 1896.842773 212.0 1897.258911 140.0 1899.019165 204.0 1899.574341 148.0 1899.860596 204.0 1900.502563 152.0 1901.127319 224.0 1901.804321 164.0 1902.327271 160.0 1903.159424 128.0 1903.323608 148.0 1906.546387 248.0 1908.8573 128.0 1909.38916 156.0 1910.024048 164.0 1910.093628 164.0 1910.171997 176.0 1911.372559 144.0 1912.93042 140.0 1914.018677 196.0 1914.619629 168.0 1915.717041 184.0 1916.788696 148.0 1917.564331 148.0 1919.76123 152.0 1924.481934 172.0 1926.377075 152.0 1926.516846 228.0 1926.82251 188.0 1927.958496 176.0 1931.394409 220.0 1932.330444 144.0 1934.106934 164.0 1934.291504 240.0 1934.912354 200.0 1936.803833 184.0 1939.301025 152.0 1939.616455 196.0 1940.422974 236.0 1940.668457 184.0 1940.914062 156.0 1941.06311 144.0 1941.34375 156.0 1941.536621 144.0 1942.518921 164.0 1943.238281 180.0 1946.292725 220.0 1950.175659 152.0 1953.19165 180.0 1953.622681 152.0 1953.892212 168.0 1954.824585 152.0 1956.71167 164.0 1958.833984 176.0 1959.195068 148.0 1959.868774 152.0 1960.005737 196.0 1960.58728 176.0 1960.772339 168.0 1960.93103 236.0 1961.239502 144.0 1961.415771 172.0 1961.724243 148.0 1962.328003 236.0 1962.950195 200.0 1963.884644 176.0 1964.899048 168.0 1965.057861 220.0 1965.384399 188.0 1967.025879 164.0 1968.21521 152.0 1970.063599 144.0 1971.185669 140.0 1973.059448 156.0 1974.836792 220.0 1977.712402 156.0 1978.28772 252.0 1978.447144 156.0 1979.500732 168.0 1979.562744 140.0 1980.6698 184.0 1982.258057 148.0 1982.565796 148.0 1983.130493 152.0 1983.212769 148.0 1983.838013 180.0 1984.78186 176.0 1985.85498 152.0 1987.815552 140.0 1988.143921 156.0 1989.333252 240.0 1989.7771 176.0 1990.824829 148.0 1993.48291 96.0 1993.649902 176.0 1993.880981 196.0 1994.58313 184.0 1996.447876 188.0 1996.734741 164.0 1997.204224 200.0 2000.783325 212.0 2001.219604 168.0 2001.923096 160.0 2003.286377 132.0 END IONS BEGIN IONS PEPMASS=289.216 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=DEHYDROEPIANDROSTERONE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CCC1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079233 SCANS=1383 45.28458 188.0 45.890648 164.0 46.068794 156.0 46.557762 152.0 47.049313 144.0 47.961555 208.0 50.050003 220.0 51.994774 180.0 52.871014 192.0 53.322052 184.0 53.737068 140.0 53.769169 224.0 54.002937 144.0 54.934216 148.0 56.473122 148.0 57.334911 140.0 57.51741 168.0 57.58989 144.0 58.783188 184.0 59.247997 156.0 60.906338 180.0 62.603313 156.0 62.682079 148.0 63.128815 152.0 63.567616 140.0 64.325203 148.0 65.629234 152.0 66.777695 160.0 69.739014 240.0 71.651741 144.0 71.901299 168.0 72.683113 140.0 73.64669 160.0 76.535431 160.0 78.964226 172.0 79.277588 172.0 79.78878 148.0 81.147438 168.0 81.233521 184.0 82.192459 180.0 83.442215 188.0 84.606178 176.0 85.811386 164.0 86.143074 148.0 86.859955 160.0 89.333244 156.0 89.44239 176.0 90.977348 240.0 91.054352 164.0 91.155884 164.0 91.307968 192.0 91.380257 156.0 93.069702 148.0 93.33889 148.0 95.085457 184.0 95.427139 236.0 95.524376 268.0 96.593346 208.0 96.744026 144.0 96.896782 200.0 97.065399 8644.0 97.10215 104.0 97.236015 172.0 98.068268 1160.0 98.125801 212.0 98.672012 148.0 99.067574 164.0 99.778282 152.0 101.780296 140.0 103.688667 148.0 104.252846 176.0 105.070244 680.0 105.745705 232.0 106.069328 152.0 106.11853 140.0 107.045975 328.0 107.087578 368.0 107.150269 180.0 108.141457 248.0 108.821396 180.0 108.993271 192.0 109.041588 156.0 109.065033 13420.0 109.102715 204.0 109.600418 184.0 109.688423 104.0 110.06926 1092.0 111.272537 156.0 112.810432 144.0 114.446167 156.0 114.7743 232.0 114.855339 140.0 115.830055 184.0 116.604622 220.0 117.072655 216.0 118.702995 152.0 119.087082 340.0 119.678619 204.0 120.105759 180.0 120.173386 152.0 121.064171 692.0 121.101173 816.0 121.264587 156.0 122.103767 176.0 122.878647 176.0 123.079735 2728.0 124.088226 132.0 127.083839 140.0 127.153404 156.0 127.317291 216.0 128.86705 176.0 128.984573 148.0 129.070129 364.0 130.073425 172.0 130.226242 184.0 131.083557 476.0 133.101318 752.0 134.109451 128.0 134.427353 192.0 135.11528 312.0 136.082352 148.0 137.094238 360.0 137.131485 164.0 138.435089 168.0 139.077484 188.0 139.850769 208.0 141.041916 220.0 141.072632 288.0 142.304565 168.0 142.546844 236.0 143.085297 404.0 143.182022 224.0 143.563324 176.0 143.878281 164.0 145.100876 736.0 145.247086 152.0 145.443832 164.0 146.106888 152.0 147.117401 1088.0 147.162689 152.0 147.735474 148.0 148.096146 176.0 148.117035 320.0 148.639191 156.0 148.695007 184.0 148.966949 148.0 149.095718 344.0 149.128418 160.0 150.099136 204.0 151.075607 172.0 151.108902 264.0 151.158798 180.0 151.496674 144.0 152.117432 144.0 152.198105 188.0 153.019318 168.0 153.452927 144.0 153.494843 156.0 154.66835 184.0 155.088776 228.0 155.203476 156.0 155.563202 176.0 156.515411 156.0 156.943985 144.0 157.101166 760.0 157.320709 184.0 158.107727 152.0 158.611481 180.0 159.115433 1004.0 159.256332 164.0 159.912552 176.0 160.121353 180.0 161.100189 328.0 161.132065 1000.0 162.038773 144.0 163.116013 300.0 163.145905 224.0 164.154694 168.0 165.039566 168.0 168.532654 140.0 169.099747 452.0 169.782944 160.0 170.808868 196.0 171.118866 488.0 172.125397 176.0 173.133606 1076.0 174.545761 148.0 175.009659 172.0 175.109879 336.0 175.148346 1468.0 175.180481 200.0 175.74202 184.0 177.127441 892.0 178.126434 328.0 178.789383 160.0 179.139496 140.0 179.802078 144.0 180.951233 124.0 182.117996 156.0 183.119583 104.0 183.503876 152.0 183.544312 188.0 184.124496 216.0 184.576965 156.0 184.905823 216.0 185.13681 492.0 186.134613 172.0 186.737152 152.0 187.109955 176.0 187.148224 1176.0 188.14592 264.0 188.533783 164.0 189.088959 204.0 189.126709 332.0 189.165909 580.0 190.139481 180.0 190.166031 192.0 191.140457 212.0 193.801086 120.0 194.279297 196.0 195.519562 224.0 197.136139 548.0 198.133331 140.0 198.618073 176.0 198.803253 148.0 199.146011 412.0 199.875778 196.0 201.163605 496.0 202.170868 148.0 203.144562 440.0 203.380432 164.0 203.835449 144.0 204.95372 240.0 205.287216 140.0 206.29509 160.0 207.359879 152.0 208.091354 220.0 208.703339 144.0 208.809738 192.0 209.132355 124.0 209.572586 176.0 210.602463 148.0 211.148041 568.0 211.507477 176.0 212.826538 160.0 213.16626 456.0 214.163132 160.0 215.147644 156.0 215.187836 176.0 215.74585 196.0 217.160934 704.0 218.026245 160.0 218.440811 228.0 218.720352 148.0 219.170044 144.0 220.277267 180.0 220.862534 204.0 224.146042 148.0 225.157318 148.0 227.178162 408.0 227.237701 252.0 227.450775 200.0 228.183762 284.0 229.160416 280.0 229.197144 256.0 229.82222 144.0 229.93689 176.0 230.160278 384.0 230.75853 172.0 230.789108 172.0 230.858307 164.0 231.174637 160.0 231.375702 176.0 232.017975 152.0 235.201294 124.0 236.361221 176.0 238.126999 200.0 240.059677 140.0 241.689285 164.0 242.012543 168.0 242.622894 164.0 243.180634 144.0 244.208817 120.0 244.306076 148.0 244.931763 148.0 245.185074 332.0 249.474594 196.0 251.715546 152.0 253.194809 2860.0 254.197006 844.0 254.508347 204.0 255.201218 292.0 255.77681 184.0 256.174835 160.0 256.401062 184.0 256.630676 128.0 256.701691 176.0 260.949738 208.0 262.550079 240.0 263.101837 196.0 263.211609 180.0 269.964264 152.0 271.204865 5172.0 272.208801 1192.0 273.139038 140.0 273.216583 176.0 274.175964 132.0 274.443176 140.0 275.621521 236.0 276.292694 184.0 277.163452 172.0 278.015686 176.0 279.560944 184.0 281.921997 140.0 284.086823 108.0 284.303009 172.0 284.618561 184.0 285.902649 172.0 286.670471 160.0 287.874756 148.0 287.926636 100.0 288.116669 300.0 288.212555 300.0 288.284485 204.0 288.360291 212.0 288.425171 100.0 288.487915 176.0 288.525513 120.0 288.680328 156.0 288.814148 408.0 288.929565 236.0 288.98938 176.0 289.043365 188.0 289.072479 304.0 289.102692 232.0 289.139191 264.0 289.166046 288.0 289.176086 356.0 289.218506 130284.0 289.298523 204.0 289.378357 112.0 289.470673 180.0 289.501862 100.0 289.562164 120.0 289.774261 1276.0 290.034851 136.0 290.059265 164.0 290.113007 316.0 290.181152 268.0 290.220337 26032.0 290.334656 212.0 290.530243 108.0 290.561523 260.0 290.778656 196.0 291.052032 132.0 291.093536 160.0 291.152863 224.0 291.223755 3456.0 291.559174 128.0 291.674072 180.0 291.805969 196.0 291.906708 136.0 291.99115 248.0 292.027008 148.0 292.079193 208.0 292.154083 156.0 292.231049 572.0 292.281769 292.0 292.349976 240.0 292.426819 108.0 292.966705 128.0 293.183868 144.0 293.477264 148.0 293.606598 140.0 294.637909 112.0 307.228485 340.0 307.67868 152.0 308.234161 104.0 330.232147 148.0 333.375366 144.0 372.147736 176.0 421.227722 120.0 421.276062 188.0 488.182404 156.0 705.685364 180.0 1193.522339 152.0 1252.218384 272.0 1321.43103 168.0 1340.811768 220.0 1385.199219 180.0 1411.463623 156.0 1415.24231 148.0 1480.466064 148.0 1488.187744 140.0 1488.418091 168.0 1507.035034 212.0 1530.443481 200.0 1539.949585 184.0 1541.566772 196.0 1542.059204 156.0 1544.788086 184.0 1558.170044 216.0 1587.025513 188.0 1591.389282 220.0 1601.544556 192.0 1605.138794 188.0 1606.901489 148.0 1608.050537 148.0 1608.824829 164.0 1626.010132 160.0 1648.874756 152.0 1649.295044 140.0 1651.106079 204.0 1655.208862 188.0 1663.705811 148.0 1680.560913 188.0 1690.038818 192.0 1709.255615 164.0 1721.505005 152.0 1728.523193 164.0 1729.37561 160.0 1742.809937 272.0 1763.526978 140.0 1776.623291 140.0 1808.915771 236.0 1810.778442 180.0 1821.966797 176.0 1822.077271 180.0 1842.33606 144.0 1842.780273 144.0 1844.173218 168.0 1860.053589 140.0 1868.698853 164.0 1887.545288 156.0 1890.460449 188.0 1900.893921 176.0 1905.669556 164.0 1908.981201 176.0 1910.207642 160.0 1926.028442 204.0 1928.579834 140.0 1929.620117 164.0 1944.318481 148.0 1945.65271 184.0 1983.187012 140.0 1998.986328 196.0 2002.60083 184.0 END IONS BEGIN IONS PEPMASS=133.587 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Mirtazapine aka "2-methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN2C(C1)c3ccccc3Cc4cccnc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079234 SCANS=1023 45.087902 192.0 45.224323 200.0 45.797657 208.0 47.764645 172.0 47.936745 212.0 47.967068 172.0 48.169914 144.0 48.29155 212.0 48.714321 144.0 49.337254 168.0 49.625664 168.0 50.358837 140.0 50.529884 148.0 51.390892 164.0 52.522808 184.0 52.58918 240.0 54.805943 148.0 55.121243 212.0 56.02232 184.0 56.177357 192.0 56.558403 168.0 56.583851 184.0 56.805649 148.0 56.904697 188.0 57.160221 192.0 57.262592 200.0 57.316822 220.0 58.986313 164.0 59.019947 208.0 60.050392 256.0 60.263424 172.0 60.934296 168.0 61.066425 172.0 63.723213 196.0 65.463554 236.0 66.138405 172.0 66.266342 148.0 66.345757 140.0 67.163704 232.0 67.862 160.0 68.2939 156.0 68.756866 204.0 68.784927 228.0 69.468353 192.0 72.337364 236.0 72.569466 188.0 73.981834 232.0 74.197693 140.0 75.262711 184.0 75.494263 180.0 75.953224 164.0 78.184425 140.0 80.199974 212.0 82.051765 160.0 82.98468 236.0 83.03727 172.0 83.534958 220.0 84.218506 180.0 85.349236 160.0 85.833504 164.0 86.661583 144.0 86.798744 148.0 87.266647 216.0 87.552505 164.0 87.622131 176.0 88.1483 168.0 88.233704 116.0 88.576736 192.0 89.78717 148.0 90.0392 232.0 90.306549 204.0 91.045425 600.0 91.054703 780.0 91.542038 336.0 92.051262 192.0 92.311066 204.0 92.326363 172.0 93.056953 176.0 94.061348 188.0 94.223564 192.0 94.562546 1488.0 95.005692 164.0 95.064079 216.0 95.446571 200.0 95.541 216.0 95.565224 324.0 95.74041 152.0 95.948898 256.0 96.1381 160.0 96.545372 180.0 96.890892 264.0 97.039986 272.0 97.073174 156.0 97.47599 196.0 97.546341 344.0 97.910339 148.0 98.048904 588.0 98.366783 120.0 99.008385 200.0 99.091583 172.0 100.013008 180.0 100.150391 160.0 100.255989 164.0 100.806763 160.0 102.033081 168.0 102.543854 212.0 103.044853 596.0 103.312035 192.0 103.542007 180.0 104.049599 2664.0 104.550941 400.0 104.661705 164.0 104.961235 176.0 105.05867 1688.0 105.559166 368.0 106.07547 144.0 107.060745 332.0 107.144073 168.0 107.471893 180.0 107.85601 196.0 108.068726 1188.0 108.542694 192.0 109.02079 192.0 109.044281 380.0 109.076111 136.0 109.513863 212.0 109.545189 536.0 110.047234 692.0 110.553375 1548.0 110.840454 232.0 110.945244 152.0 111.057602 868.0 111.566093 244.0 111.680199 152.0 112.060905 188.0 112.552666 176.0 113.043076 220.0 113.079048 200.0 113.24263 168.0 114.838264 144.0 114.910797 176.0 115.053841 892.0 115.107254 188.0 115.18618 180.0 115.348579 236.0 115.902885 168.0 116.058006 356.0 116.555115 200.0 117.057259 1924.0 117.557625 732.0 117.634186 168.0 117.922302 124.0 118.064995 10228.0 118.347626 144.0 118.565132 928.0 118.600845 144.0 119.060593 2260.0 119.086159 156.0 119.567955 192.0 119.908607 124.0 120.061691 456.0 120.081757 188.0 121.075264 444.0 122.063675 168.0 122.082527 236.0 122.572159 196.0 122.849953 196.0 123.554672 180.0 124.068245 200.0 124.56076 452.0 125.043594 148.0 125.073723 272.0 125.573097 680.0 126.045837 148.0 126.07518 956.0 126.480995 236.0 126.573196 152.0 126.7351 112.0 127.051712 316.0 127.079346 176.0 127.475998 172.0 128.05777 640.0 129.044205 176.0 129.065735 252.0 130.033249 164.0 130.065903 1000.0 130.235321 156.0 130.562592 168.0 131.062866 1716.0 131.570511 196.0 132.06752 2316.0 132.577881 556.0 132.723907 120.0 133.081421 1144.0 133.338058 152.0 133.397827 148.0 133.548386 156.0 133.586853 61108.0 133.650299 132.0 133.71788 136.0 133.734375 108.0 133.838898 172.0 133.862564 152.0 133.965576 240.0 133.997681 140.0 134.059235 140.0 134.087402 8392.0 134.263733 156.0 134.302277 188.0 134.538132 228.0 134.590302 1200.0 134.711319 180.0 134.77832 144.0 135.004562 124.0 135.054703 632.0 135.090973 780.0 135.244263 100.0 135.470703 120.0 136.059128 168.0 136.102356 100.0 138.04483 136.0 139.055954 1192.0 139.947281 164.0 140.059906 872.0 141.066284 440.0 141.815414 100.0 142.062912 260.0 142.872299 104.0 143.070648 508.0 143.108185 196.0 143.568085 152.0 143.822037 208.0 144.080963 1496.0 144.791672 216.0 145.076874 4220.0 145.87619 212.0 146.076218 292.0 146.090088 156.0 147.098846 180.0 148.085571 188.0 148.336014 164.0 150.046066 176.0 151.054291 408.0 152.06134 1724.0 153.065521 224.0 154.063034 432.0 154.079788 364.0 154.097092 360.0 155.062744 276.0 155.789169 188.0 156.069626 156.0 157.075882 1748.0 157.777863 168.0 157.977936 144.0 158.088165 1216.0 159.093292 208.0 159.404541 252.0 160.112213 124.0 161.115326 140.0 162.106293 384.0 162.304886 188.0 162.680359 164.0 163.054916 664.0 164.054825 336.0 165.067917 848.0 165.267197 196.0 166.066055 1548.0 167.071945 6004.0 167.884735 168.0 168.079742 1880.0 169.078827 716.0 170.055344 140.0 170.094269 344.0 171.08989 156.0 172.080597 164.0 174.104187 164.0 174.272812 200.0 175.011902 156.0 175.123703 368.0 175.420258 164.0 176.062943 144.0 176.118973 1616.0 177.053848 268.0 177.125229 164.0 178.067154 768.0 178.122009 168.0 179.071014 880.0 179.810074 168.0 180.080505 3876.0 181.081085 1856.0 182.096161 1300.0 182.151886 128.0 183.096161 368.0 185.10614 172.0 190.061691 636.0 191.07222 1256.0 192.039734 152.0 192.07872 1288.0 193.081421 1072.0 193.729553 180.0 194.083832 4084.0 194.142609 168.0 195.091751 6048.0 195.157913 144.0 195.520981 100.0 196.054245 200.0 196.096329 916.0 197.067154 140.0 197.103577 472.0 204.08226 300.0 205.074509 984.0 206.084381 1684.0 207.09256 4540.0 207.236633 168.0 207.320694 120.0 207.451584 168.0 207.804337 160.0 207.86171 168.0 208.038483 204.0 208.097443 1372.0 208.541092 152.0 208.757965 220.0 208.849991 164.0 209.034119 180.0 209.108093 22676.0 209.473419 116.0 210.111877 2936.0 210.255981 140.0 211.118744 644.0 212.121552 184.0 218.088547 452.0 219.088898 720.0 220.09761 316.0 221.10881 660.0 222.10791 256.0 223.121948 2616.0 224.125717 160.0 225.131729 228.0 226.137924 204.0 233.086304 164.0 234.113388 176.0 235.121872 2972.0 236.128479 228.0 237.131409 128.0 238.132874 348.0 242.102325 140.0 249.140656 156.0 846.729065 128.0 1021.747864 152.0 1047.508545 140.0 1257.075684 160.0 1301.709961 236.0 1317.512451 144.0 1324.196045 152.0 1366.955566 148.0 1390.916138 224.0 1404.674683 140.0 1422.897095 176.0 1432.658691 144.0 1452.843384 152.0 1464.496338 168.0 1482.710571 148.0 1507.822998 160.0 1517.731689 180.0 1550.221558 180.0 1557.588623 228.0 1586.953979 196.0 1604.444946 188.0 1604.987061 144.0 1630.933472 172.0 1651.58313 196.0 1652.060303 168.0 1654.026733 228.0 1669.263062 156.0 1711.288452 148.0 1716.974243 140.0 1722.016846 176.0 1733.822876 160.0 1739.338379 208.0 1758.87439 140.0 1768.168579 228.0 1769.851196 204.0 1770.906372 200.0 1786.864136 188.0 1796.915283 180.0 1797.818115 188.0 1806.241577 152.0 1817.695923 152.0 1827.994873 144.0 1833.555786 156.0 1833.794434 160.0 1841.310913 228.0 1869.980835 164.0 1880.513062 160.0 1887.813232 152.0 1888.072632 152.0 1905.365234 168.0 1917.865601 144.0 1932.182373 196.0 1932.602417 144.0 1939.520752 196.0 1952.330322 168.0 1972.812622 148.0 1978.996704 180.0 1981.990479 156.0 1997.802734 176.0 END IONS BEGIN IONS PEPMASS=266.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Mirtazapine aka "2-methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN1CCN2C(C1)c3ccccc3Cc4cccnc24 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079235 SCANS=1033 44.955708 164.0 45.525997 184.0 45.636185 192.0 46.240532 148.0 46.96199 188.0 47.855492 168.0 49.8587 184.0 50.061279 180.0 50.872864 172.0 51.041935 216.0 54.473469 140.0 56.381935 156.0 57.804581 156.0 58.008156 164.0 58.160732 172.0 58.546913 152.0 58.845783 156.0 58.955761 160.0 59.98103 140.0 60.698391 164.0 61.420017 152.0 61.899815 200.0 63.255402 196.0 63.834499 160.0 65.124229 140.0 65.296204 140.0 65.309074 164.0 67.501793 236.0 67.639221 176.0 67.917778 176.0 68.626572 192.0 71.028076 160.0 71.207848 116.0 71.337051 228.0 72.600014 172.0 72.835922 192.0 73.336372 168.0 73.621086 152.0 74.63726 172.0 75.27137 220.0 81.490265 172.0 82.042778 148.0 82.745552 232.0 83.507698 148.0 84.981911 152.0 85.073677 148.0 85.595833 168.0 85.918373 160.0 85.958969 188.0 86.049408 196.0 87.903709 180.0 88.092278 152.0 89.369011 168.0 92.051086 160.0 93.050697 184.0 93.970673 144.0 95.826149 176.0 96.266975 172.0 97.623055 148.0 97.874924 232.0 98.213898 284.0 99.333473 228.0 100.467369 156.0 100.814789 160.0 101.361092 184.0 101.52948 196.0 102.81501 172.0 103.544846 164.0 104.063965 144.0 104.450081 216.0 104.614906 200.0 105.068474 144.0 105.224472 204.0 106.216988 164.0 106.903206 156.0 107.066223 128.0 108.216003 160.0 109.163124 168.0 113.208229 144.0 113.50914 208.0 113.954872 160.0 114.552681 288.0 115.05658 356.0 115.275955 192.0 116.061981 172.0 116.422035 164.0 116.454254 140.0 116.572411 212.0 116.996132 152.0 117.047798 180.0 119.06395 188.0 121.075401 296.0 122.398178 152.0 123.767189 172.0 124.367966 196.0 126.0494 148.0 127.922142 144.0 128.03923 152.0 128.555481 180.0 129.102173 144.0 129.586563 208.0 130.06424 164.0 131.066605 124.0 131.088501 256.0 131.348419 148.0 132.690781 140.0 133.076782 160.0 133.197952 168.0 133.572632 140.0 133.680756 188.0 135.088654 264.0 135.674057 160.0 135.96167 160.0 136.5448 180.0 141.069046 180.0 141.986633 140.0 143.068924 136.0 143.389328 216.0 144.07782 656.0 144.365738 224.0 144.770172 260.0 145.084244 164.0 149.389206 156.0 150.17186 144.0 150.98909 176.0 151.051178 144.0 151.744232 188.0 152.490479 188.0 152.746185 216.0 152.763397 164.0 153.351898 148.0 153.371613 156.0 153.428314 144.0 154.255295 204.0 155.084503 208.0 155.176224 144.0 155.406891 160.0 156.066223 172.0 156.095139 224.0 157.046265 156.0 157.086182 156.0 159.103012 172.0 160.098892 176.0 160.552505 148.0 162.081879 156.0 163.295334 140.0 163.402161 156.0 164.81723 180.0 165.070129 180.0 166.070145 240.0 167.047714 144.0 167.076675 688.0 167.408035 268.0 168.080322 280.0 169.171494 144.0 170.100739 144.0 171.097763 260.0 171.916199 204.0 174.259735 180.0 175.678741 140.0 176.468399 152.0 176.84668 140.0 176.873154 196.0 177.069077 164.0 178.067398 552.0 179.072144 192.0 179.444687 168.0 180.081467 1448.0 181.080475 252.0 182.096527 1656.0 182.542664 160.0 182.588379 176.0 183.097229 312.0 183.350266 156.0 183.807236 132.0 184.11644 196.0 184.754333 168.0 185.100784 172.0 187.774872 148.0 189.921921 144.0 190.264923 148.0 190.591766 184.0 190.744446 180.0 191.048157 144.0 191.071487 148.0 192.082443 524.0 193.084839 208.0 193.899261 208.0 194.08461 3932.0 194.157791 156.0 194.413544 168.0 194.808365 160.0 194.832809 160.0 194.878906 108.0 194.944077 212.0 194.982361 136.0 195.032883 228.0 195.06311 336.0 195.092041 75120.0 195.15303 108.0 195.192566 228.0 195.431946 104.0 195.531876 140.0 195.554764 144.0 195.831985 100.0 196.095215 7184.0 196.430695 212.0 196.603683 228.0 197.097672 688.0 197.257462 104.0 197.412582 116.0 197.572769 136.0 202.196381 164.0 203.071838 148.0 204.086426 144.0 204.520004 128.0 205.075302 336.0 206.10141 240.0 206.51532 196.0 207.09198 916.0 207.523315 144.0 208.095367 324.0 209.107452 6556.0 209.399796 176.0 209.46315 164.0 210.110977 1148.0 210.44368 160.0 211.11528 268.0 211.238419 148.0 211.771011 156.0 212.556641 140.0 213.053131 216.0 213.422241 140.0 217.083618 232.0 217.239395 184.0 217.526978 144.0 218.093353 476.0 219.091049 504.0 219.13562 196.0 220.098267 320.0 221.114883 372.0 221.658966 212.0 222.112564 268.0 223.123154 1364.0 223.227234 100.0 224.124512 396.0 224.211655 140.0 224.414352 160.0 230.096924 148.0 231.1185 140.0 232.112015 140.0 233.106644 648.0 233.138428 128.0 233.627579 208.0 234.112457 236.0 235.122192 2056.0 235.966721 192.0 236.12674 796.0 237.108475 148.0 237.138763 208.0 237.356781 144.0 241.09079 192.0 243.283218 124.0 243.992035 168.0 247.633591 356.0 248.131821 164.0 250.12886 184.0 252.056747 240.0 254.066513 120.0 255.080246 140.0 256.66571 180.0 259.101166 168.0 261.432281 184.0 262.111725 176.0 264.148865 912.0 264.404541 180.0 265.153046 480.0 265.198029 216.0 265.460632 164.0 265.535217 184.0 265.629272 192.0 265.717499 124.0 265.785004 240.0 265.818848 140.0 265.914795 208.0 266.017151 136.0 266.073975 212.0 266.166351 89828.0 266.357086 112.0 266.391083 140.0 266.673065 96.0 266.699738 188.0 266.796631 100.0 266.881927 168.0 266.954376 140.0 267.022675 164.0 267.076324 220.0 267.105865 156.0 267.169037 11816.0 267.250397 204.0 267.53772 140.0 267.581146 116.0 267.945099 96.0 268.00174 152.0 268.071106 136.0 268.171326 1312.0 268.522095 124.0 268.737152 176.0 268.840393 152.0 268.899933 140.0 268.973511 136.0 269.08194 288.0 269.142273 132.0 277.127075 168.0 380.153534 204.0 380.180695 148.0 397.193634 156.0 1054.173706 244.0 1099.213745 160.0 1444.858887 216.0 1549.415039 188.0 1642.867676 228.0 1697.681763 152.0 1712.474854 228.0 1769.625732 168.0 1772.892578 152.0 1782.685791 168.0 1923.749756 200.0 1927.688843 240.0 1949.623291 152.0 1954.09021 168.0 1966.515259 196.0 END IONS BEGIN IONS PEPMASS=156.07 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" [M+2H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079236 SCANS=1034 45.269859 148.0 46.569996 164.0 47.228336 160.0 47.544827 144.0 48.052586 156.0 48.427208 208.0 48.879787 204.0 49.013462 144.0 50.009186 188.0 50.587925 184.0 50.656994 212.0 50.670063 140.0 50.78347 224.0 51.328148 192.0 51.555122 148.0 52.844978 140.0 52.999905 148.0 53.247971 180.0 54.266541 216.0 54.375092 248.0 54.389771 160.0 54.472 180.0 54.486691 156.0 55.098095 176.0 55.20895 196.0 55.386559 256.0 56.286327 152.0 58.568233 152.0 58.609367 160.0 62.317047 188.0 62.617504 156.0 63.510513 152.0 64.563286 152.0 64.752129 204.0 65.765053 148.0 65.850624 176.0 65.884552 172.0 65.96373 172.0 66.151382 180.0 67.015373 212.0 67.698166 144.0 67.945671 216.0 68.318596 164.0 68.996399 156.0 72.525414 148.0 72.875229 148.0 73.812477 152.0 75.402657 156.0 76.697464 196.0 78.22493 144.0 78.734489 172.0 79.139435 192.0 79.817245 204.0 80.310547 156.0 80.499725 160.0 80.707008 296.0 81.875206 152.0 82.264671 176.0 83.438599 204.0 83.968491 164.0 84.95256 168.0 85.081017 164.0 85.511147 144.0 86.293289 156.0 86.55233 152.0 87.021431 176.0 88.030365 340.0 88.309105 156.0 88.899246 272.0 89.040047 240.0 90.023094 148.0 91.437363 156.0 91.469719 196.0 92.510078 144.0 92.797447 212.0 92.824287 196.0 93.059494 236.0 93.621788 148.0 94.038216 184.0 94.536057 308.0 95.083336 168.0 95.535324 548.0 95.730705 216.0 96.038635 196.0 96.5438 952.0 97.044098 184.0 97.556206 192.0 97.908401 224.0 98.306618 176.0 98.541595 184.0 99.706749 140.0 100.031036 152.0 100.299866 188.0 100.51326 164.0 100.557167 140.0 101.037949 276.0 101.294975 228.0 101.531487 160.0 101.549538 176.0 102.039108 1252.0 102.544586 1988.0 103.04641 660.0 103.531822 232.0 103.729225 140.0 104.246773 144.0 104.883797 140.0 105.485962 148.0 106.53595 192.0 106.950546 164.0 107.03701 224.0 107.074783 128.0 107.537025 696.0 107.568924 192.0 107.647377 180.0 108.04216 216.0 108.131134 144.0 108.427292 180.0 108.483253 192.0 108.50399 176.0 108.544388 9512.0 108.598465 100.0 109.004204 144.0 109.045937 1536.0 109.079727 172.0 109.499321 216.0 109.55143 2512.0 110.051643 380.0 110.576622 160.0 111.266258 152.0 111.55407 168.0 112.006485 140.0 112.153984 148.0 112.487259 164.0 113.029427 200.0 113.525726 624.0 114.040421 1508.0 114.314217 172.0 114.331245 176.0 114.542992 3384.0 115.021805 148.0 115.047768 4044.0 115.551025 3624.0 115.896492 176.0 116.054398 1984.0 116.542953 552.0 116.557503 708.0 116.655472 204.0 116.982956 204.0 117.059357 396.0 117.086563 152.0 117.192116 224.0 117.554367 184.0 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248.0 266.07373 6108.0 266.252441 208.0 266.912109 156.0 267.080505 7956.0 268.075775 2532.0 269.077484 2008.0 269.276489 120.0 270.083252 680.0 270.102875 928.0 271.098724 448.0 276.064545 188.0 278.075745 648.0 279.081177 1016.0 280.085449 828.0 281.081909 420.0 282.028992 152.0 282.104523 3692.0 283.108002 568.0 284.10141 620.0 285.101959 244.0 292.098206 280.0 294.105194 396.0 295.103943 116.0 296.101471 256.0 312.075714 188.0 312.146027 172.0 414.520599 120.0 422.539368 140.0 927.535034 220.0 1024.976196 156.0 1106.212891 196.0 1203.713745 196.0 1263.824097 148.0 1284.804565 156.0 1286.331787 164.0 1348.789551 184.0 1371.713745 196.0 1418.164185 268.0 1428.864868 148.0 1460.08252 196.0 1468.315186 148.0 1485.386963 156.0 1491.660522 204.0 1493.390625 196.0 1502.73584 152.0 1528.225586 236.0 1563.320679 152.0 1585.274048 216.0 1629.487427 140.0 1701.30835 172.0 1715.57312 212.0 1729.276611 188.0 1759.200562 268.0 1762.83374 144.0 1778.377441 168.0 1786.057129 228.0 1799.962769 264.0 1821.015869 180.0 1857.196655 164.0 1858.861084 192.0 1870.971436 176.0 1874.158081 168.0 1884.529175 236.0 1886.274902 148.0 1898.62146 152.0 1922.458008 220.0 1926.264771 184.0 1932.734253 148.0 1934.213257 188.0 1941.713257 140.0 1977.306519 152.0 1982.079712 152.0 1993.997803 212.0 1996.380371 140.0 1997.127441 184.0 END IONS BEGIN IONS PEPMASS=311.131 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079237 SCANS=1036 45.645596 164.0 45.975639 172.0 46.089069 168.0 47.671169 140.0 47.818169 108.0 48.008446 148.0 48.190651 180.0 48.722672 176.0 49.446373 168.0 52.007702 164.0 55.003582 188.0 55.711422 168.0 59.871635 140.0 60.261898 200.0 62.902893 204.0 63.559692 168.0 63.785213 144.0 64.194389 176.0 68.771744 148.0 68.993088 156.0 69.820496 164.0 71.416084 152.0 71.469917 168.0 71.791656 192.0 72.371254 156.0 74.041786 188.0 76.088608 184.0 77.831116 148.0 83.877319 192.0 84.657471 176.0 85.31617 216.0 87.713478 220.0 89.235474 160.0 89.713661 152.0 90.814178 216.0 93.808678 188.0 93.934021 160.0 95.789131 172.0 96.720558 148.0 96.879173 172.0 98.332275 208.0 99.244225 232.0 100.062805 152.0 100.170341 196.0 101.411194 148.0 102.301033 184.0 102.903831 204.0 104.389069 216.0 104.509079 172.0 107.321358 140.0 107.794044 148.0 108.690659 144.0 109.075005 728.0 111.570885 148.0 112.996559 156.0 113.39254 164.0 115.932922 160.0 116.477882 176.0 118.042564 144.0 119.126244 184.0 119.200111 172.0 119.456665 176.0 120.116692 144.0 121.345726 156.0 121.426857 160.0 122.039528 172.0 123.16124 160.0 126.550438 144.0 127.856873 152.0 127.971672 228.0 128.801575 148.0 130.064453 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262.11496 176.0 262.147186 148.0 262.4534 188.0 264.059357 340.0 264.113342 176.0 264.876404 188.0 265.063629 280.0 265.125122 840.0 265.622772 192.0 266.072601 2352.0 266.99826 212.0 267.080811 7008.0 267.240631 152.0 268.084137 2004.0 269.077911 1820.0 270.08374 1064.0 270.134399 172.0 270.211914 172.0 270.320862 168.0 270.596252 128.0 271.113373 152.0 272.107239 168.0 272.461914 172.0 273.639099 312.0 273.675537 216.0 274.123505 140.0 276.056519 108.0 277.067841 228.0 278.073059 968.0 278.584259 124.0 278.696472 180.0 279.082886 5828.0 279.362427 168.0 279.6409 348.0 280.087433 4968.0 280.937073 184.0 281.089081 2140.0 282.104065 11096.0 282.36853 188.0 282.637024 168.0 283.106171 2220.0 284.101746 3596.0 284.209106 168.0 285.105286 384.0 287.408997 160.0 289.609772 164.0 291.064636 188.0 291.917542 268.0 292.08786 2416.0 293.09613 1624.0 294.104492 17080.0 294.328796 200.0 295.10672 3080.0 295.492188 112.0 296.103088 4292.0 296.605133 168.0 296.646271 164.0 296.958313 272.0 297.103424 632.0 301.134552 348.0 302.13562 172.0 304.109772 152.0 306.611389 156.0 307.874298 160.0 308.631775 180.0 308.967316 112.0 309.114777 388.0 310.05658 100.0 310.140045 208.0 310.576202 144.0 310.697327 156.0 310.790192 252.0 310.869537 104.0 310.941071 168.0 311.029816 216.0 311.07486 312.0 311.132019 81848.0 311.238495 176.0 311.301636 148.0 311.351837 340.0 311.650024 284.0 312.004944 188.0 312.13443 11004.0 312.925385 100.0 313.057434 192.0 313.128967 19120.0 313.614349 104.0 313.699799 144.0 313.98703 120.0 314.083038 164.0 314.13147 2072.0 314.213165 144.0 314.32486 132.0 314.974243 156.0 323.621552 124.0 347.123596 176.0 417.729614 160.0 421.562134 160.0 453.153076 140.0 478.3992 152.0 629.709778 160.0 694.62616 252.0 791.491272 120.0 1827.382812 184.0 2000.277222 156.0 2002.53894 228.0 END IONS BEGIN IONS PEPMASS=321.019 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC1N=C(c2ccccc2Cl)c3cc(Cl)ccc3NC1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079238 SCANS=1252 47.892643 176.0 47.905041 140.0 50.507233 156.0 51.824108 140.0 54.147808 152.0 57.969601 152.0 61.840286 208.0 69.862038 164.0 69.975204 152.0 70.088463 140.0 71.491745 168.0 74.654404 168.0 78.256569 164.0 80.715889 204.0 83.653214 148.0 86.385704 144.0 86.98053 176.0 87.344727 204.0 88.081017 208.0 89.09446 148.0 89.63028 152.0 89.885239 184.0 90.221428 208.0 92.644066 168.0 92.956589 152.0 93.057327 300.0 94.059387 192.0 94.695518 256.0 95.734535 160.0 97.642654 148.0 97.817772 148.0 99.030136 180.0 99.710655 276.0 99.9095 172.0 100.022926 144.0 102.036583 276.0 102.603149 172.0 102.853294 188.0 102.889481 164.0 103.039078 180.0 104.011108 144.0 104.167465 160.0 107.222343 208.0 108.34848 148.0 108.371269 176.0 108.535019 148.0 111.012306 148.0 111.791664 160.0 114.029175 192.0 114.288612 204.0 114.582428 144.0 115.952133 144.0 116.295296 168.0 117.43779 144.0 118.055008 528.0 120.295547 180.0 120.612282 176.0 121.102402 164.0 122.686722 140.0 123.368866 172.0 123.884491 160.0 125.825966 160.0 126.02697 172.0 127.01873 184.0 127.640831 140.0 128.026779 1772.0 129.065903 156.0 129.8517 140.0 129.990082 160.0 130.023651 180.0 130.482971 164.0 131.311829 172.0 133.119766 180.0 133.890167 180.0 134.526535 144.0 136.830933 160.0 137.07782 172.0 137.159393 228.0 138.010361 3892.0 139.011597 516.0 139.803635 160.0 140.007751 1560.0 141.010361 148.0 143.089096 228.0 144.090775 168.0 145.715134 152.0 146.229736 208.0 148.040375 208.0 148.083969 140.0 148.731339 180.0 149.718445 168.0 150.462143 196.0 150.767471 168.0 151.131821 192.0 151.780914 156.0 152.018845 176.0 153.021988 800.0 153.179321 236.0 154.067383 172.0 155.022125 152.0 156.020874 428.0 162.147659 144.0 162.363144 176.0 163.005325 3544.0 163.654022 156.0 164.008331 416.0 164.053421 188.0 164.265671 164.0 164.881012 156.0 165.002808 1116.0 165.116211 164.0 165.981766 160.0 166.006149 632.0 166.065491 160.0 167.011597 156.0 168.000839 128.0 168.646286 184.0 169.813995 140.0 170.860825 192.0 170.983124 152.0 171.441467 200.0 171.764771 232.0 173.165741 156.0 173.490662 168.0 173.574554 144.0 173.692581 216.0 173.802765 172.0 174.246475 188.0 174.809158 156.0 177.054932 260.0 179.044876 164.0 180.015579 172.0 180.443085 148.0 181.019135 180.0 181.533981 192.0 181.994385 236.0 183.733032 144.0 184.078522 184.0 184.911163 152.0 186.633743 176.0 187.109863 184.0 188.028473 176.0 189.129929 176.0 193.07811 148.0 193.989059 176.0 194.084427 1992.0 194.120361 112.0 195.089478 456.0 195.363663 168.0 195.438782 176.0 196.366425 160.0 197.073257 152.0 197.254333 148.0 197.528366 140.0 198.839645 148.0 199.213089 204.0 199.581253 200.0 200.080994 168.0 201.574112 172.0 203.48317 180.0 204.072739 140.0 204.939377 152.0 205.074585 512.0 205.57811 204.0 206.000671 160.0 206.05574 404.0 206.103516 168.0 207.067642 128.0 207.176407 144.0 208.686005 204.0 210.686142 156.0 210.943329 160.0 212.034515 152.0 212.881622 168.0 213.026398 132.0 214.04483 812.0 215.441818 176.0 216.045029 180.0 218.340714 188.0 221.070496 172.0 222.070892 168.0 223.08046 140.0 223.559311 172.0 228.770309 168.0 228.972778 148.0 229.053589 29992.0 229.139481 164.0 229.461182 124.0 229.601913 144.0 229.986465 96.0 230.056183 3876.0 230.341858 152.0 230.63739 216.0 231.050476 6596.0 231.297745 104.0 231.501129 140.0 231.633011 148.0 231.70874 184.0 231.743225 116.0 232.053711 588.0 233.440674 160.0 239.037766 1208.0 240.044632 340.0 241.030701 316.0 241.257538 144.0 241.894791 156.0 241.966003 140.0 243.022202 148.0 246.11673 176.0 248.014282 368.0 248.467239 212.0 249.054245 164.0 250.019638 592.0 251.466034 148.0 251.908096 160.0 252.01059 156.0 255.035583 144.0 255.665298 180.0 256.250946 104.0 257.045532 764.0 258.044403 188.0 259.04306 300.0 260.045258 176.0 260.737457 144.0 263.016205 520.0 265.027954 2028.0 266.032806 512.0 267.027679 716.0 268.028412 272.0 270.76593 152.0 272.999695 264.0 273.701691 164.0 273.925659 188.0 274.022369 168.0 274.853455 124.0 274.913635 196.0 274.951477 124.0 275.01413 40008.0 275.150574 272.0 275.226044 180.0 275.426575 108.0 275.693848 104.0 275.82785 128.0 276.016418 5432.0 276.101898 160.0 276.309204 236.0 276.652313 160.0 276.778259 148.0 276.946625 124.0 277.010651 22464.0 277.256134 152.0 277.748474 96.0 277.924438 224.0 278.014984 2204.0 278.417236 252.0 279.00705 112.0 279.488861 140.0 279.612091 120.0 280.043457 104.0 280.823486 168.0 284.218994 192.0 286.049011 132.0 289.118683 148.0 290.728394 140.0 291.007477 896.0 291.151031 176.0 292.018127 460.0 293.006714 680.0 294.020721 212.0 294.756866 172.0 295.023468 156.0 296.954681 196.0 297.630737 160.0 299.394775 144.0 299.661835 184.0 301.211945 676.0 301.316071 172.0 302.223083 116.0 302.442047 124.0 302.734192 152.0 302.810394 192.0 303.009033 19452.0 303.167236 172.0 303.194946 152.0 303.399445 224.0 303.730377 120.0 304.013245 3304.0 304.257507 252.0 304.299896 260.0 304.353577 184.0 304.823364 108.0 304.938812 128.0 305.006226 12736.0 305.076599 164.0 306.008179 2028.0 306.1026 152.0 306.203583 156.0 306.639069 152.0 307.001648 140.0 308.055084 180.0 308.989105 156.0 314.305084 160.0 318.919556 196.0 319.104401 164.0 319.410217 176.0 319.684174 144.0 319.872803 248.0 320.005829 196.0 320.068634 140.0 320.12204 140.0 320.216461 188.0 320.803589 124.0 320.930908 204.0 321.020416 58388.0 321.101807 224.0 321.244141 108.0 321.377655 96.0 321.819336 220.0 321.863281 116.0 322.02356 6740.0 322.287231 144.0 322.501648 180.0 322.800659 152.0 322.930695 172.0 322.957062 192.0 323.016754 21200.0 323.173279 128.0 324.020416 2348.0 324.11377 116.0 324.157257 116.0 325.009369 268.0 326.306488 132.0 333.393402 156.0 336.369049 140.0 349.612274 140.0 359.588898 192.0 385.148346 152.0 506.073944 144.0 1267.958862 272.0 1381.208862 168.0 1451.515625 180.0 1504.848511 144.0 1563.547852 148.0 1690.226318 140.0 1723.511597 176.0 1791.569702 168.0 1836.906006 196.0 1848.029175 224.0 1873.682983 160.0 1881.306519 176.0 END IONS BEGIN IONS PEPMASS=315.189 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_A27B27C27D27_BE4_01_15740.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079239 SCANS=1152 45.034451 184.0 45.062504 164.0 48.27771 296.0 49.358215 196.0 49.758942 192.0 51.666626 168.0 51.819817 152.0 52.125439 168.0 53.551918 144.0 54.719036 192.0 54.912071 156.0 54.993221 220.0 56.446186 188.0 56.942226 176.0 56.957249 152.0 57.520412 188.0 57.54306 196.0 58.963371 148.0 58.992413 148.0 59.520992 196.0 60.244873 200.0 60.811607 164.0 61.133312 172.0 61.58075 148.0 62.130184 156.0 64.393845 208.0 64.705658 168.0 64.845024 164.0 65.39431 148.0 66.25013 168.0 66.940414 184.0 67.483772 152.0 67.634277 148.0 68.23304 152.0 68.846001 152.0 69.489906 220.0 69.757278 200.0 70.437157 168.0 71.043961 120.0 71.30172 156.0 71.345421 184.0 71.557404 244.0 71.928284 160.0 72.190155 220.0 73.983536 216.0 75.074608 144.0 75.781586 148.0 76.938156 184.0 77.760857 156.0 78.019073 184.0 78.77684 152.0 80.03846 160.0 80.287323 168.0 80.505043 168.0 81.215561 172.0 82.459709 168.0 83.502197 144.0 84.976364 168.0 85.354736 204.0 85.612358 224.0 85.988449 156.0 86.535614 192.0 88.234261 208.0 88.525192 172.0 88.743515 176.0 89.130173 176.0 89.653305 144.0 89.755096 156.0 91.157516 156.0 91.188576 148.0 91.304138 168.0 91.403061 264.0 91.770676 152.0 91.820251 176.0 91.869843 180.0 92.383728 172.0 92.577042 220.0 92.866432 144.0 93.20623 140.0 93.562668 124.0 93.615959 168.0 93.930115 144.0 94.063255 148.0 96.88298 132.0 97.206551 140.0 97.536491 144.0 97.804001 140.0 98.096031 844.0 98.440804 188.0 99.147041 180.0 99.778252 172.0 100.009003 188.0 100.111389 204.0 100.545135 148.0 101.479294 188.0 102.037941 192.0 102.982529 140.0 103.233131 156.0 103.356529 208.0 103.664314 196.0 104.124825 160.0 104.855209 140.0 105.048912 140.0 105.291801 200.0 105.44503 160.0 105.83165 176.0 106.738586 156.0 107.012245 168.0 107.909737 164.0 108.301971 160.0 108.700974 152.0 108.925201 200.0 109.043633 172.0 109.320229 140.0 109.528427 200.0 109.605507 164.0 109.643021 228.0 109.993416 192.0 110.520065 152.0 110.595406 144.0 111.409012 232.0 111.493057 160.0 112.046684 180.0 112.109833 384.0 112.132843 144.0 112.430161 168.0 112.47242 160.0 112.616005 256.0 113.119797 136.0 113.199699 208.0 114.031311 164.0 114.258842 168.0 114.565399 144.0 115.051628 264.0 116.905403 144.0 116.946556 152.0 119.20005 164.0 119.282639 188.0 119.9095 208.0 120.48774 140.0 121.117752 208.0 121.679146 164.0 123.094917 144.0 123.340149 152.0 123.514832 192.0 123.621033 148.0 124.109406 168.0 124.33683 148.0 124.40786 160.0 124.736626 152.0 124.761078 140.0 126.004646 164.0 126.357887 196.0 126.987343 276.0 127.341957 140.0 127.922386 148.0 128.063156 184.0 129.052353 180.0 129.068344 220.0 129.212936 264.0 130.063766 556.0 130.248917 180.0 130.972244 248.0 131.06871 200.0 131.42363 180.0 131.937515 144.0 132.741165 152.0 134.182816 196.0 135.961609 164.0 136.691299 188.0 136.793701 212.0 136.884201 156.0 137.098816 140.0 137.168732 192.0 137.72641 144.0 138.126114 192.0 138.957748 196.0 140.055573 144.0 140.536484 204.0 141.073471 240.0 141.529205 152.0 142.071472 160.0 142.157364 144.0 142.409012 184.0 142.444641 192.0 142.805939 144.0 143.085495 588.0 143.694473 164.0 144.081131 432.0 144.320236 188.0 144.580963 140.0 144.801224 148.0 145.086624 404.0 146.027649 144.0 146.494614 184.0 147.684631 148.0 148.040405 184.0 148.105789 180.0 150.183975 172.0 150.535416 140.0 150.833481 200.0 151.026123 152.0 151.092697 220.0 151.117157 160.0 151.134277 192.0 151.962433 152.0 152.065491 208.0 153.069962 924.0 153.736557 184.0 153.783447 212.0 154.064423 7772.0 155.071274 3900.0 155.81398 172.0 156.079498 1200.0 156.101608 372.0 156.224182 180.0 157.083115 204.0 158.100128 364.0 158.125519 220.0 158.791962 140.0 158.962555 152.0 160.615479 156.0 161.380676 228.0 161.608307 216.0 162.350494 232.0 162.525528 156.0 162.814911 236.0 163.173187 176.0 163.66423 200.0 163.944443 140.0 164.875916 236.0 165.070923 1048.0 166.077896 776.0 167.073608 5904.0 167.137253 100.0 168.047211 156.0 168.079361 4140.0 168.654068 148.0 168.708359 180.0 168.753632 152.0 169.086197 1176.0 169.173996 148.0 169.479599 176.0 169.801041 156.0 170.05011 384.0 170.09639 2924.0 170.338333 332.0 170.631989 148.0 170.915482 160.0 171.100479 488.0 172.117371 868.0 172.84639 160.0 173.739822 172.0 174.120422 144.0 175.011871 176.0 175.876083 156.0 176.193436 144.0 176.59523 176.0 176.899521 172.0 177.023956 148.0 177.925461 188.0 178.080704 208.0 179.085587 1720.0 179.551254 176.0 179.92215 232.0 180.081512 5504.0 180.385895 100.0 180.53833 200.0 180.828857 168.0 180.943405 148.0 181.002319 148.0 181.095474 1468.0 181.294296 144.0 181.412231 148.0 182.096558 2264.0 182.393158 140.0 182.64476 228.0 182.830414 188.0 182.991913 168.0 183.101685 888.0 183.280106 140.0 183.692596 188.0 183.940842 156.0 183.988724 152.0 184.108704 868.0 185.117386 616.0 185.420349 184.0 186.132721 344.0 186.166382 116.0 186.538605 164.0 186.610397 220.0 186.63385 152.0 187.530975 152.0 187.690231 180.0 187.965729 140.0 188.151337 160.0 188.424438 172.0 188.648529 204.0 189.047852 164.0 189.343506 164.0 190.237381 172.0 190.49826 140.0 190.72908 140.0 190.987534 160.0 191.050812 160.0 191.083496 864.0 192.079575 1796.0 192.263168 188.0 192.547516 152.0 192.674576 196.0 192.760239 152.0 192.804443 148.0 192.99649 136.0 193.088745 8372.0 193.129639 120.0 193.476593 140.0 193.911469 156.0 194.094406 3048.0 194.860489 164.0 194.938293 196.0 194.963303 152.0 195.102875 1920.0 195.132858 244.0 195.536194 168.0 196.073715 172.0 196.112167 3792.0 196.327408 184.0 197.111404 852.0 197.942596 220.0 198.127213 2716.0 198.28891 168.0 199.133667 484.0 199.820358 152.0 201.252136 196.0 201.384857 232.0 202.153839 144.0 202.224579 140.0 202.643692 204.0 203.321396 152.0 203.628006 156.0 205.404099 188.0 205.5867 196.0 205.655197 152.0 206.095367 1060.0 206.552811 188.0 206.641068 164.0 207.103958 668.0 207.210815 140.0 207.590576 124.0 207.850204 148.0 207.956375 200.0 208.025269 172.0 208.112762 31876.0 208.184235 148.0 208.420502 104.0 208.574753 128.0 209.115509 4264.0 209.572525 144.0 210.127472 3276.0 210.247391 104.0 210.315063 124.0 210.475327 180.0 210.841171 124.0 211.085022 144.0 211.129807 812.0 211.255661 160.0 211.964996 160.0 212.13092 428.0 213.135727 476.0 213.806107 224.0 214.059372 152.0 214.231201 188.0 216.46553 152.0 216.661774 156.0 216.749664 184.0 217.262756 196.0 218.155502 192.0 218.958771 156.0 219.621918 160.0 219.779388 156.0 220.120667 148.0 220.560867 144.0 221.79126 100.0 222.126068 196.0 223.050766 144.0 223.119553 400.0 223.991058 148.0 224.065521 172.0 224.127747 792.0 224.160355 204.0 224.241333 176.0 225.13916 1708.0 225.181152 212.0 225.757935 180.0 225.982269 180.0 226.145035 588.0 227.156174 156.0 227.787018 208.0 230.686798 176.0 231.458527 112.0 231.536118 144.0 232.005783 164.0 232.118561 160.0 232.764282 168.0 232.943466 228.0 233.109512 112.0 234.068771 172.0 234.614136 220.0 234.876389 212.0 235.767914 224.0 236.303024 144.0 237.134399 224.0 238.152496 196.0 238.938431 188.0 239.058441 156.0 239.152969 388.0 239.221558 212.0 239.255417 236.0 239.304688 168.0 239.461731 200.0 240.145355 164.0 241.090668 148.0 241.177216 172.0 241.375061 140.0 241.483307 156.0 242.712723 176.0 243.556854 168.0 244.083527 156.0 244.116043 964.0 244.156708 140.0 244.342468 172.0 244.931686 184.0 246.137009 684.0 246.248657 120.0 246.776031 144.0 246.933929 176.0 247.125092 152.0 247.295319 180.0 248.960068 188.0 250.627243 148.0 251.163895 176.0 252.132462 156.0 252.156265 172.0 252.603561 244.0 252.986465 144.0 253.16893 108.0 253.257675 160.0 254.180237 128.0 254.755981 144.0 255.096863 284.0 255.331299 148.0 256.112671 972.0 256.213013 200.0 257.113892 308.0 258.133789 916.0 258.230377 144.0 259.132843 112.0 259.710114 184.0 260.125031 192.0 261.805573 144.0 262.479065 168.0 262.582245 176.0 262.837555 124.0 262.985565 284.0 265.055298 152.0 265.169495 364.0 265.379425 140.0 266.841187 172.0 266.967255 148.0 267.186432 2980.0 267.250244 144.0 268.191589 520.0 268.305481 164.0 268.605499 196.0 269.187836 100.0 269.911865 164.0 269.998505 136.0 270.117432 500.0 270.445099 140.0 270.890411 160.0 271.121338 244.0 272.132721 596.0 272.357117 116.0 273.145538 404.0 273.392303 244.0 274.14389 280.0 274.753113 164.0 275.228394 152.0 277.203156 176.0 277.35614 168.0 277.557831 180.0 279.241486 144.0 280.116882 180.0 280.37677 188.0 281.153809 152.0 281.871765 148.0 282.012146 180.0 282.115753 144.0 282.473572 140.0 282.674316 148.0 283.832672 128.0 284.487518 148.0 285.996796 140.0 286.161774 176.0 287.216553 224.0 287.847656 220.0 288.185425 152.0 292.642151 204.0 293.193298 136.0 293.821381 148.0 293.930573 156.0 294.142181 216.0 295.611786 144.0 297.170837 140.0 297.274963 160.0 298.345398 188.0 299.160706 148.0 299.263977 140.0 299.977112 168.0 300.052948 148.0 300.187164 160.0 301.54071 144.0 302.795898 144.0 303.791382 152.0 305.524872 240.0 305.674469 152.0 306.273285 156.0 307.141205 140.0 307.936981 176.0 309.977966 136.0 310.554993 156.0 311.091858 144.0 311.612305 164.0 311.659454 148.0 312.033356 156.0 312.276001 160.0 312.348114 112.0 312.766449 132.0 312.795624 148.0 313.137329 268.0 313.169769 528.0 313.219177 132.0 313.310211 144.0 313.403137 168.0 313.620972 152.0 313.667053 104.0 313.867737 348.0 313.939636 156.0 314.016663 228.0 314.075684 112.0 314.128723 164.0 314.178619 176.0 314.226562 236.0 314.305359 264.0 314.336884 100.0 314.461792 180.0 314.513336 232.0 314.660858 396.0 314.698883 100.0 314.770874 156.0 314.815918 204.0 314.874878 192.0 314.904114 388.0 314.936737 236.0 314.976379 348.0 315.008606 300.0 315.040588 392.0 315.122864 492.0 315.191254 188792.0 315.296021 252.0 315.42514 172.0 315.474426 176.0 315.52948 792.0 315.57016 212.0 315.607574 280.0 315.660309 148.0 315.734802 264.0 315.773285 6168.0 315.819702 312.0 315.886475 236.0 316.003601 216.0 316.108246 428.0 316.193542 68372.0 316.401001 96.0 316.440918 140.0 316.496887 168.0 316.57254 152.0 316.616333 156.0 316.833191 168.0 316.869995 104.0 316.981079 244.0 317.189117 14264.0 317.277252 228.0 317.334503 140.0 317.476715 132.0 317.511719 232.0 317.594543 108.0 317.708008 152.0 317.805359 100.0 317.866913 216.0 317.916779 188.0 317.960876 188.0 318.056793 192.0 318.118622 448.0 318.189606 2328.0 318.282562 212.0 318.317108 160.0 318.34729 248.0 318.408813 116.0 318.440918 104.0 318.465973 252.0 318.836273 100.0 318.986572 100.0 319.215179 228.0 319.27475 116.0 319.382446 204.0 319.572388 112.0 319.662628 132.0 320.077789 100.0 324.818359 188.0 326.724762 104.0 330.431 180.0 330.916718 124.0 332.047729 100.0 333.795258 104.0 335.220245 188.0 337.448212 132.0 354.092285 244.0 354.283325 148.0 424.017365 160.0 678.08136 140.0 713.7323 120.0 1077.101074 172.0 1146.448486 204.0 1428.713745 156.0 1550.973633 216.0 1558.861084 156.0 1594.892212 160.0 1643.770508 156.0 1647.589478 140.0 1677.347168 156.0 1685.304199 140.0 1704.551636 164.0 1738.674072 156.0 1760.101318 156.0 1816.575684 140.0 1835.157959 196.0 1880.771606 208.0 1906.120728 212.0 1922.980713 228.0 1931.036133 148.0 1932.435791 140.0 1949.94751 164.0 1960.17334 164.0 END IONS BEGIN IONS PEPMASS=306.135 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCN(C(=O)C)c1cccc(c1)c2ccnc3c(C#N)cnn23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079240 SCANS=1197 47.322811 176.0 48.665779 156.0 49.273033 160.0 50.30666 216.0 51.039146 148.0 51.342461 232.0 51.448051 200.0 52.203148 148.0 53.18269 144.0 60.00267 160.0 67.051292 144.0 67.075745 156.0 67.706421 172.0 68.026154 208.0 73.501671 160.0 74.286972 192.0 75.899567 220.0 76.099106 184.0 80.598053 172.0 84.227753 160.0 85.452347 164.0 86.22683 176.0 88.376541 184.0 89.966545 184.0 91.05439 216.0 91.812767 164.0 92.466148 180.0 92.709366 200.0 93.057732 216.0 93.864685 156.0 94.244942 140.0 94.951508 148.0 99.075867 160.0 100.070869 168.0 102.613403 180.0 103.673622 140.0 109.441124 184.0 110.966362 156.0 112.015022 208.0 114.152664 200.0 114.418633 180.0 115.543343 252.0 115.633217 236.0 116.220375 180.0 116.482292 160.0 117.056694 168.0 117.228867 140.0 117.688316 164.0 118.063934 672.0 118.518898 140.0 119.036758 248.0 119.062439 120.0 121.391891 144.0 122.733231 160.0 124.63237 148.0 126.1054 176.0 126.288742 236.0 127.663536 348.0 129.073502 136.0 130.042496 176.0 130.068878 180.0 130.508194 148.0 131.280121 140.0 134.406754 188.0 135.060547 164.0 136.073669 148.0 136.777618 144.0 136.991852 176.0 138.198853 192.0 138.617981 148.0 139.366501 160.0 139.425247 144.0 140.048721 160.0 140.348022 184.0 142.048447 312.0 142.986969 184.0 143.036957 144.0 143.06041 348.0 144.00502 156.0 144.046249 200.0 144.077835 248.0 145.051926 184.0 145.075516 364.0 146.097504 836.0 147.068726 168.0 147.096497 336.0 147.750168 148.0 151.004868 224.0 152.416901 184.0 152.82753 180.0 154.05777 236.0 155.060455 1224.0 155.268143 168.0 156.076004 512.0 156.991562 144.0 157.074585 196.0 158.089935 164.0 158.466324 184.0 159.398544 200.0 159.666199 152.0 160.184692 188.0 160.247665 216.0 160.572845 148.0 161.047348 172.0 161.745209 180.0 161.952835 156.0 162.693283 148.0 163.374344 148.0 165.047791 348.0 166.45163 164.0 166.901291 144.0 167.060883 144.0 167.343842 284.0 168.051117 124.0 169.06218 292.0 169.327026 160.0 170.071564 608.0 170.361969 200.0 171.062012 204.0 171.100067 176.0 173.024628 156.0 175.43103 220.0 175.700027 200.0 179.074463 208.0 179.114426 156.0 179.917084 168.0 180.598495 144.0 181.071487 188.0 182.070374 932.0 183.075577 116.0 184.094421 116.0 185.401657 184.0 186.077072 176.0 187.088409 216.0 188.076141 288.0 188.110672 148.0 188.788254 168.0 189.480759 152.0 192.057938 204.0 192.528488 200.0 193.060257 164.0 193.083969 148.0 193.565491 180.0 194.063721 276.0 194.233398 180.0 195.069214 188.0 196.083939 296.0 197.094986 208.0 198.107773 120.0 199.099472 148.0 200.538727 228.0 200.853622 188.0 201.741196 176.0 202.43364 120.0 202.723343 164.0 203.066376 140.0 203.884018 140.0 204.697617 216.0 205.107864 164.0 205.672638 200.0 207.600952 168.0 207.798874 172.0 208.07373 784.0 208.678055 180.0 209.082062 5984.0 209.76593 140.0 210.084488 804.0 210.582504 140.0 210.906113 140.0 210.935013 144.0 211.10849 204.0 211.279144 184.0 211.519318 156.0 211.675659 140.0 212.072556 200.0 216.149734 148.0 218.064087 148.0 218.12056 164.0 219.065918 7488.0 220.070099 988.0 220.366165 180.0 221.001846 148.0 221.081131 820.0 221.250458 152.0 221.570312 144.0 222.08989 3464.0 223.092651 684.0 224.06572 152.0 225.035172 144.0 225.274094 156.0 227.06546 124.0 227.097 164.0 228.088211 200.0 228.788757 160.0 230.091125 152.0 232.07103 288.0 234.076523 1336.0 234.215317 156.0 235.08551 7244.0 235.136093 156.0 235.856262 96.0 235.983246 184.0 236.04599 192.0 236.09346 39312.0 236.348877 108.0 236.818634 228.0 236.961395 100.0 237.094971 5512.0 237.202347 168.0 237.468918 156.0 237.830627 128.0 238.080551 736.0 238.106857 408.0 238.338333 100.0 238.409943 148.0 239.082092 120.0 239.525131 164.0 239.634613 148.0 240.100464 156.0 243.056824 148.0 243.483078 96.0 245.939209 144.0 246.081711 220.0 247.095963 208.0 248.091003 812.0 249.100052 908.0 251.056335 184.0 251.12886 200.0 251.169876 188.0 251.624802 148.0 253.094711 124.0 254.073853 336.0 254.121429 160.0 259.079712 160.0 259.105957 148.0 260.092987 4760.0 260.715942 224.0 261.096313 1856.0 261.793091 160.0 262.073425 784.0 262.104919 756.0 262.157104 164.0 263.073578 156.0 263.114105 412.0 263.402496 160.0 264.075775 144.0 264.124146 17388.0 264.385376 172.0 264.990906 144.0 265.127716 3232.0 266.12793 420.0 268.074066 152.0 268.745911 132.0 271.090698 140.0 273.992004 148.0 274.1073 144.0 275.235413 244.0 277.096405 124.0 277.61795 200.0 277.85675 168.0 278.10321 1044.0 279.112213 236.0 279.697754 184.0 280.108765 140.0 281.087494 164.0 285.939392 116.0 286.102295 308.0 287.121399 116.0 288.123718 1216.0 288.594849 140.0 289.136261 136.0 289.203766 148.0 290.233612 152.0 291.275513 164.0 292.019867 200.0 292.690277 184.0 298.531525 152.0 302.132446 140.0 303.884338 132.0 304.402679 148.0 304.565918 144.0 304.711731 156.0 304.937683 164.0 305.031708 148.0 305.326355 116.0 305.389099 96.0 305.446136 168.0 305.509186 208.0 305.578522 140.0 305.670532 200.0 305.697327 112.0 305.860474 268.0 305.965637 352.0 306.055908 136.0 306.135742 132272.0 306.351715 272.0 306.384003 148.0 306.426178 116.0 306.457153 176.0 306.496094 216.0 306.548065 156.0 306.614014 264.0 306.673859 168.0 306.708527 596.0 306.782898 144.0 307.044006 148.0 307.137878 16496.0 307.195557 148.0 307.282715 112.0 307.335449 120.0 307.628448 100.0 307.800507 148.0 308.071167 160.0 308.141876 2132.0 308.886353 100.0 308.95636 220.0 308.99231 132.0 309.031616 152.0 309.056122 140.0 309.135803 120.0 309.20932 272.0 309.357483 120.0 309.585876 140.0 310.223663 128.0 311.79834 188.0 348.170441 148.0 388.170319 164.0 429.187317 300.0 466.082001 140.0 545.230042 308.0 550.376404 156.0 1358.61084 172.0 1583.730835 268.0 1642.409546 168.0 1862.357056 164.0 1888.914185 224.0 END IONS BEGIN IONS PEPMASS=359.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="8-Azaspiro[4.5]decane-7,9-dione, 8-[2-[[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino]ethyl]-, monomethanesulfonate [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=O=C1CC2(CCCC2)CC(=O)N1CCNCC3COc4ccccc4O3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079241 SCANS=1118 44.991806 140.0 45.247158 168.0 45.82198 200.0 46.139141 160.0 46.218941 160.0 46.416706 180.0 46.480457 160.0 46.609455 156.0 47.058208 192.0 47.079426 144.0 47.346104 148.0 47.544891 196.0 47.61491 156.0 47.705597 172.0 48.12442 188.0 48.229412 168.0 48.279182 176.0 48.39542 144.0 48.532593 144.0 48.631088 144.0 48.686623 152.0 48.771374 192.0 49.254887 168.0 49.268856 228.0 49.300995 256.0 49.326153 224.0 49.396069 208.0 49.460438 152.0 49.700855 196.0 49.759033 152.0 50.277035 140.0 50.334915 172.0 50.443703 216.0 50.477634 348.0 50.6418 156.0 50.695637 144.0 51.151554 148.0 51.191418 152.0 51.214207 160.0 51.317772 220.0 51.489475 208.0 51.550903 148.0 51.776939 204.0 52.147095 208.0 52.256382 168.0 52.347065 160.0 52.368668 144.0 52.387394 140.0 52.681683 140.0 52.721054 176.0 52.824799 144.0 52.897152 172.0 52.949276 164.0 53.047894 132.0 53.607708 176.0 53.684639 188.0 53.702141 160.0 54.356087 152.0 54.524967 144.0 54.717663 152.0 54.777367 200.0 54.9048 188.0 55.070099 148.0 55.383667 152.0 55.848255 144.0 56.020924 168.0 56.246094 164.0 56.41938 196.0 56.495647 148.0 56.714275 140.0 56.853756 220.0 56.969372 140.0 57.056534 180.0 57.089615 196.0 57.41943 144.0 57.515991 244.0 57.537125 196.0 57.739605 152.0 57.818275 156.0 58.061867 168.0 58.145634 144.0 58.795486 168.0 59.059807 168.0 59.099491 208.0 59.122536 152.0 59.1465 188.0 59.4244 164.0 59.579464 188.0 59.768578 188.0 59.807732 172.0 60.200191 164.0 60.672112 188.0 60.700024 160.0 60.741898 468.0 60.991894 156.0 61.548069 140.0 61.738716 152.0 61.754356 160.0 62.011127 232.0 62.166389 188.0 62.364273 196.0 62.428734 212.0 62.576645 220.0 62.855629 188.0 63.035645 224.0 63.266567 208.0 63.472538 156.0 64.560173 140.0 64.670563 196.0 64.689774 168.0 65.217506 156.0 65.33007 264.0 65.692528 200.0 65.719955 148.0 65.776443 216.0 66.498344 188.0 67.441399 164.0 67.595123 204.0 67.757225 144.0 67.789993 188.0 67.871956 156.0 68.412483 176.0 68.425659 176.0 68.798248 248.0 68.842827 220.0 69.202965 160.0 69.566376 144.0 69.654381 192.0 69.770477 144.0 69.880478 196.0 69.923744 148.0 69.962029 196.0 70.013641 352.0 70.40889 156.0 70.425591 184.0 70.506241 172.0 71.060043 176.0 71.207771 156.0 72.063515 168.0 72.173378 200.0 72.33918 168.0 72.367958 152.0 72.439087 216.0 72.517036 172.0 72.693413 176.0 72.804321 108.0 73.147202 164.0 73.199982 200.0 73.257889 176.0 73.568886 196.0 73.762993 140.0 74.156677 180.0 74.384804 164.0 74.627708 196.0 74.893776 212.0 74.919617 140.0 74.945465 140.0 75.271469 140.0 75.396301 152.0 75.689926 152.0 75.708977 176.0 75.781731 184.0 76.185966 240.0 76.220711 184.0 76.450249 160.0 76.657478 192.0 77.685555 144.0 77.783821 156.0 77.947151 180.0 78.026245 192.0 78.145844 140.0 78.163437 140.0 78.235603 152.0 79.042191 148.0 79.100594 156.0 79.826241 176.0 80.294685 176.0 80.801903 216.0 81.163704 144.0 81.528107 160.0 81.965393 192.0 82.015854 168.0 82.050102 140.0 82.196198 200.0 82.225075 168.0 82.311722 140.0 82.620789 164.0 82.712204 140.0 82.97213 180.0 83.226135 176.0 83.715279 180.0 83.749886 152.0 84.047043 176.0 84.253098 172.0 85.040749 188.0 85.207855 196.0 85.406387 140.0 85.621727 188.0 85.688042 208.0 85.747009 260.0 86.728439 164.0 86.999268 220.0 87.965416 144.0 88.180222 192.0 88.264343 144.0 88.4533 256.0 88.487 192.0 89.252518 156.0 89.355965 140.0 89.446289 160.0 89.587524 160.0 89.849571 188.0 89.955246 192.0 90.089325 140.0 90.111992 384.0 90.380478 140.0 90.911057 160.0 91.053444 172.0 91.169327 160.0 91.752205 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140.0 1866.689087 148.0 1866.886841 160.0 1871.59375 180.0 1871.860718 188.0 1876.479126 164.0 1879.144043 204.0 1880.636963 184.0 1882.640015 144.0 1883.227295 248.0 1885.4552 160.0 1887.496338 160.0 1888.655273 128.0 1890.290405 200.0 1892.393677 140.0 1897.678833 140.0 1908.99292 148.0 1909.819092 176.0 1911.96814 160.0 1913.012573 216.0 1915.834106 212.0 1916.352051 164.0 1916.940674 144.0 1919.433716 192.0 1919.782471 180.0 1920.296997 140.0 1922.338501 184.0 1922.953003 212.0 1928.005981 220.0 1933.813232 188.0 1935.170044 172.0 1939.076904 224.0 1947.622681 160.0 1950.51355 176.0 1962.213135 140.0 1965.7854 168.0 1966.004883 164.0 1971.772827 148.0 1972.63855 152.0 1972.780518 160.0 1974.49585 140.0 1975.283081 156.0 1977.672119 152.0 1977.77832 196.0 1981.010376 140.0 1981.444458 144.0 1981.603882 164.0 1983.331909 160.0 1985.592896 180.0 1991.699219 140.0 1997.948486 176.0 1999.122925 168.0 2001.054443 204.0 END IONS BEGIN IONS PEPMASS=513.214 CHARGE=1 MSLEVEL=2 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403.093262 120.0 403.127502 148.0 404.023132 140.0 404.111145 224.0 406.752106 252.0 408.091492 596.0 409.10083 168.0 410.122833 176.0 411.53476 144.0 411.631653 152.0 411.837646 180.0 416.345367 148.0 423.11499 172.0 430.684662 176.0 437.20636 204.0 438.096436 104.0 440.107117 132.0 440.660065 164.0 441.651306 176.0 443.039429 160.0 443.160919 168.0 444.578217 160.0 446.662231 192.0 447.137604 180.0 447.179688 168.0 448.139801 164.0 450.347778 148.0 453.645142 1104.0 454.149139 432.0 454.401428 144.0 454.647888 476.0 455.138153 180.0 455.648621 168.0 455.704865 156.0 457.712463 164.0 460.010437 180.0 465.12146 180.0 469.630768 144.0 474.898895 180.0 476.088043 164.0 485.887329 196.0 488.623291 144.0 495.121918 144.0 495.214935 160.0 497.933685 240.0 498.906769 152.0 501.083038 176.0 501.791656 140.0 506.716827 168.0 508.770844 160.0 509.58374 208.0 511.739502 152.0 511.95874 140.0 512.295715 108.0 512.40918 148.0 512.62323 200.0 512.824097 228.0 513.051025 124.0 513.108032 156.0 513.216492 85132.0 513.369934 176.0 513.549377 136.0 513.621826 148.0 513.668884 208.0 513.849731 176.0 513.956299 108.0 514.096619 204.0 514.218811 19972.0 514.364502 128.0 514.49762 184.0 514.599426 96.0 514.662048 184.0 514.789246 164.0 514.915527 136.0 515.101318 116.0 515.217102 6392.0 515.316101 204.0 515.377502 96.0 515.598755 172.0 516.21637 1144.0 516.674622 104.0 516.757507 144.0 516.809204 148.0 516.934265 136.0 517.101929 108.0 517.161377 120.0 517.220337 192.0 517.300781 96.0 517.338989 140.0 517.374512 136.0 517.447266 112.0 517.927795 120.0 518.355347 164.0 529.180908 636.0 530.19696 476.0 531.166687 188.0 533.173157 140.0 535.196228 156.0 545.147034 220.0 547.199524 368.0 705.191528 140.0 1435.491455 216.0 1614.736816 140.0 END IONS BEGIN IONS PEPMASS=491.232 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=GLIMEPIRIDE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079243 SCANS=2087 46.028477 184.0 48.110748 180.0 50.415577 200.0 50.860298 200.0 52.671719 172.0 54.522179 184.0 56.587097 204.0 56.747414 164.0 57.732204 208.0 59.321815 144.0 59.634953 184.0 59.924255 148.0 60.421394 172.0 65.087563 196.0 65.441299 224.0 66.901649 204.0 67.128128 140.0 67.596954 172.0 68.25309 148.0 68.384697 148.0 68.607071 212.0 70.369011 172.0 71.439926 140.0 71.830742 164.0 73.927391 212.0 77.195358 144.0 77.641922 184.0 78.22702 144.0 79.874481 140.0 83.275398 180.0 84.79155 160.0 86.749069 176.0 89.612267 156.0 89.655602 148.0 91.15818 212.0 92.736488 168.0 93.116371 180.0 93.552856 200.0 94.324471 160.0 95.727203 168.0 95.939583 140.0 96.045105 176.0 97.054398 196.0 97.248215 180.0 97.538918 160.0 98.06131 432.0 98.09993 212.0 98.403748 212.0 99.441025 160.0 101.011147 212.0 102.078133 252.0 102.293404 192.0 103.055641 1328.0 104.056458 164.0 106.043144 196.0 106.66713 180.0 106.841919 156.0 107.053925 160.0 107.171341 144.0 108.05088 396.0 108.082588 668.0 108.457001 152.0 109.066902 720.0 109.166794 168.0 109.458122 172.0 109.948013 176.0 110.064911 256.0 110.589638 192.0 110.983482 152.0 111.069466 148.0 113.681427 160.0 114.129456 460.0 114.546761 204.0 115.064972 164.0 116.848114 172.0 118.065384 700.0 119.051849 188.0 119.226685 204.0 121.064346 284.0 123.031464 200.0 123.110947 216.0 124.076462 1176.0 124.10006 140.0 124.610535 240.0 125.078491 272.0 126.092064 20480.0 126.146759 172.0 126.337021 108.0 127.030556 164.0 127.094139 2036.0 128.095215 180.0 131.062775 452.0 131.087692 128.0 132.064285 160.0 134.571045 192.0 137.003922 148.0 138.096344 148.0 139.024109 144.0 143.285065 148.0 145.046295 144.0 145.506882 152.0 146.059433 160.0 146.295425 172.0 147.052292 188.0 150.05307 304.0 150.221268 212.0 151.021149 128.0 151.085526 956.0 152.01712 148.0 152.071182 4844.0 153.073318 548.0 153.636108 148.0 154.073074 200.0 154.631897 180.0 158.536987 156.0 161.060471 160.0 161.08046 136.0 161.229355 128.0 162.054672 148.0 163.079895 140.0 165.186066 244.0 166.028717 292.0 167.016586 2712.0 168.023376 528.0 168.063461 300.0 169.097137 156.0 170.056091 204.0 170.080276 1604.0 170.108017 164.0 171.084549 320.0 172.083969 168.0 174.066071 1048.0 175.067017 196.0 175.376221 200.0 178.067017 208.0 179.024429 148.0 179.084686 356.0 180.085876 148.0 181.097519 4340.0 182.100952 1072.0 183.080063 188.0 183.485153 100.0 183.563995 144.0 184.040466 96.0 185.134033 156.0 186.03421 288.0 186.292191 168.0 188.040283 176.0 189.185577 152.0 191.827499 100.0 192.011917 280.0 196.64357 156.0 201.592026 148.0 203.657364 200.0 203.816452 200.0 206.05307 164.0 206.227386 184.0 209.334427 164.0 210.022507 1500.0 211.020584 296.0 212.019485 276.0 212.234741 128.0 224.725464 140.0 225.176224 196.0 226.120972 148.0 228.137253 304.0 229.068146 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352.437378 128.0 352.629517 236.0 352.6987 144.0 352.748749 188.0 352.803009 156.0 352.845825 224.0 353.074188 156.0 353.136993 18088.0 353.222992 104.0 353.343414 104.0 353.69873 152.0 353.748444 132.0 354.131195 3404.0 354.754456 216.0 355.093201 148.0 355.133087 732.0 355.202271 108.0 355.293427 212.0 355.524689 196.0 355.622772 132.0 356.202423 108.0 356.419617 100.0 356.908417 228.0 357.633698 96.0 366.149506 148.0 370.142914 228.0 374.333405 176.0 378.113678 3004.0 379.116882 856.0 380.112823 224.0 381.125854 152.0 394.194275 140.0 395.143372 320.0 396.140869 152.0 428.032898 172.0 432.214294 148.0 439.147797 164.0 453.260895 168.0 457.508118 164.0 491.235596 888.0 492.235138 280.0 493.226135 392.0 587.43457 140.0 631.061584 152.0 1146.137085 176.0 1164.829956 220.0 1493.127563 184.0 1596.410156 144.0 1630.321899 164.0 1640.245605 152.0 1702.39917 140.0 1706.852905 164.0 1790.247437 196.0 1822.926392 156.0 1855.669312 164.0 1880.305664 188.0 1894.676758 176.0 1900.928223 180.0 1921.47998 156.0 1929.252563 176.0 1982.40686 224.0 END IONS BEGIN IONS PEPMASS=430.274 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(8S,11R,13S,14S,17S)-11-(4-(dimethylamino)phenyl)-17-hydroxy-13-methyl-17-(prop-1-yn-1-yl)-6,7,8,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3(2H)-one" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)c5ccc(cc5)N(C)C INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079244 SCANS=1194 45.396809 172.0 45.663124 160.0 46.031033 164.0 46.869335 164.0 47.005695 140.0 47.131321 140.0 47.422813 140.0 47.450043 148.0 47.972645 180.0 48.484062 168.0 48.740784 160.0 48.87149 172.0 48.903496 148.0 49.302376 148.0 49.766037 140.0 50.566746 196.0 51.225586 152.0 51.376694 148.0 52.254929 196.0 53.065186 188.0 53.477745 140.0 53.998615 180.0 54.959366 160.0 55.172043 140.0 55.912212 144.0 55.959846 156.0 57.100124 216.0 59.143944 160.0 59.395237 172.0 61.080509 228.0 61.512142 212.0 61.898312 252.0 62.47118 188.0 63.143127 140.0 63.195328 168.0 63.78846 156.0 64.162567 184.0 64.640137 176.0 64.984634 192.0 65.44754 216.0 66.597366 180.0 67.393982 244.0 68.374611 156.0 68.624992 144.0 68.798225 160.0 69.089081 180.0 69.398788 188.0 69.699219 148.0 70.43058 148.0 71.61982 220.0 72.161522 172.0 72.203796 148.0 73.72879 144.0 73.877548 164.0 74.142944 164.0 74.359039 188.0 74.928207 204.0 75.166145 156.0 75.252449 152.0 75.44249 148.0 76.248497 216.0 76.479813 188.0 76.744705 148.0 78.372948 176.0 78.89006 156.0 79.995239 152.0 80.084503 184.0 80.367722 144.0 80.381996 172.0 81.423882 156.0 81.583801 152.0 81.635948 160.0 81.776978 164.0 82.105972 184.0 83.227928 188.0 83.32782 184.0 84.278908 220.0 84.476357 232.0 84.853615 160.0 85.345673 164.0 85.446831 144.0 85.896332 148.0 85.995964 152.0 86.535751 152.0 86.593155 160.0 87.674423 168.0 87.730339 160.0 87.929924 204.0 88.096107 172.0 88.829918 148.0 88.989441 180.0 89.327713 184.0 89.43309 192.0 89.791061 164.0 90.232925 224.0 91.050995 364.0 91.675507 164.0 91.959671 180.0 92.074226 140.0 93.070908 160.0 93.673882 168.0 93.764442 184.0 93.936043 152.0 94.069199 140.0 94.324181 140.0 95.015518 144.0 95.086555 156.0 95.617889 148.0 96.310043 144.0 97.065674 332.0 97.76873 200.0 98.148918 232.0 98.67411 140.0 98.69191 168.0 99.502258 184.0 100.527328 180.0 100.968834 164.0 101.124886 184.0 102.061729 148.0 102.238747 156.0 102.518669 156.0 103.053398 456.0 103.181541 168.0 103.211052 140.0 104.055946 160.0 104.796272 220.0 105.071327 976.0 106.063095 188.0 106.500359 160.0 106.93689 128.0 107.048203 908.0 107.073761 1048.0 107.30291 188.0 107.459656 152.0 108.079529 256.0 109.064987 404.0 109.099922 160.0 109.828743 200.0 109.94767 176.0 111.272675 172.0 111.600433 164.0 112.96283 152.0 114.951492 156.0 115.053421 164.0 115.267525 236.0 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316.0 394.453888 192.0 394.659485 208.0 395.256287 140.0 396.167358 200.0 396.2258 144.0 396.435547 192.0 397.2388 804.0 398.031433 172.0 398.239227 396.0 399.100281 140.0 399.629272 152.0 400.168152 132.0 400.227936 256.0 400.329865 196.0 401.233826 228.0 401.844513 140.0 402.240479 568.0 402.277802 528.0 403.230164 152.0 403.314697 132.0 408.78009 176.0 410.811066 148.0 410.988586 140.0 411.557709 200.0 411.759613 160.0 412.094879 184.0 412.263641 4740.0 412.434357 140.0 413.131042 152.0 413.266144 1040.0 413.348328 176.0 414.269714 332.0 414.850922 144.0 414.953247 144.0 415.13269 108.0 415.250549 6704.0 415.452087 148.0 415.702667 184.0 416.253357 1864.0 416.882629 112.0 416.934021 112.0 417.07132 288.0 417.257538 588.0 417.898163 128.0 418.834991 124.0 418.871399 156.0 420.391479 108.0 421.226257 164.0 422.511169 176.0 422.568451 156.0 424.041443 120.0 424.628174 160.0 424.750885 140.0 424.820862 200.0 426.673798 156.0 426.73288 108.0 426.764252 224.0 426.821808 192.0 426.9534 212.0 427.231323 120.0 427.362915 116.0 427.910706 172.0 428.147491 140.0 428.192596 116.0 428.255432 252.0 428.331207 228.0 428.362762 172.0 428.434753 196.0 428.588318 240.0 428.630371 120.0 428.767578 220.0 428.85733 152.0 428.929688 152.0 428.958893 228.0 428.987183 156.0 429.025391 224.0 429.129089 404.0 429.187775 272.0 429.264923 688.0 429.416229 212.0 429.479492 268.0 429.576538 392.0 429.637054 336.0 429.665833 208.0 429.755005 144.0 429.816956 260.0 429.83493 152.0 429.885925 324.0 429.897308 316.0 429.913788 456.0 430.005524 356.0 430.076233 460.0 430.131256 376.0 430.144958 352.0 430.208649 584.0 430.276154 221808.0 430.396545 124.0 430.485535 112.0 430.563232 212.0 430.636444 248.0 430.645966 384.0 430.672363 528.0 430.734253 308.0 430.766205 572.0 430.831085 196.0 430.870697 332.0 430.899323 324.0 430.957916 5520.0 431.025116 564.0 431.124634 612.0 431.278625 124392.0 431.367432 200.0 431.560547 128.0 431.595459 132.0 431.658417 348.0 431.729462 136.0 431.780548 164.0 431.835815 156.0 431.908539 220.0 431.959717 1120.0 432.031555 268.0 432.128204 316.0 432.280304 17656.0 432.395874 260.0 432.464111 176.0 432.522949 124.0 432.580841 308.0 432.631104 104.0 432.65567 156.0 432.695038 108.0 432.725983 136.0 432.78186 108.0 432.895416 136.0 432.984863 332.0 433.015167 160.0 433.077881 128.0 433.129181 340.0 433.211182 104.0 433.282867 2220.0 433.369965 200.0 433.518646 208.0 433.585602 312.0 433.643555 104.0 433.682739 204.0 433.778748 232.0 433.831604 264.0 433.90097 272.0 433.962158 216.0 434.03714 184.0 434.098328 356.0 434.132812 320.0 434.185242 264.0 434.219421 500.0 434.314972 112.0 434.379913 220.0 434.540771 112.0 434.913116 200.0 435.058594 208.0 435.107941 120.0 435.151459 104.0 435.203857 116.0 435.584747 144.0 435.661224 156.0 435.822235 180.0 435.858154 164.0 436.149658 104.0 437.659393 128.0 438.362671 160.0 439.996521 112.0 442.287018 112.0 444.83432 100.0 445.374542 184.0 445.495178 100.0 446.800751 128.0 449.053864 96.0 459.787079 148.0 471.296875 196.0 472.313599 96.0 487.818085 160.0 492.321014 176.0 550.862122 148.0 580.940613 108.0 634.14325 140.0 658.163391 152.0 820.479431 156.0 1200.678711 196.0 1231.361694 224.0 1372.209106 184.0 1380.782104 168.0 1406.385376 172.0 1433.625122 240.0 1445.306763 140.0 1452.82251 168.0 1458.700195 140.0 1469.018433 140.0 1473.301025 148.0 1504.526855 192.0 1509.324829 164.0 1511.300903 228.0 1516.322876 176.0 1555.470581 140.0 1574.232422 168.0 1585.140991 192.0 1609.657227 180.0 1609.864746 172.0 1613.476318 200.0 1618.556885 200.0 1622.579102 172.0 1636.832642 188.0 1638.072876 140.0 1664.57666 168.0 1692.799438 156.0 1693.323486 148.0 1698.561035 208.0 1706.921631 156.0 1707.867432 180.0 1716.399292 168.0 1723.778931 148.0 1733.866699 160.0 1738.112427 164.0 1741.765381 144.0 1747.401611 172.0 1751.947266 200.0 1757.54895 184.0 1780.335449 236.0 1792.667969 160.0 1807.140747 156.0 1816.95166 144.0 1825.300781 156.0 1837.728149 160.0 1837.907349 192.0 1855.706421 196.0 1869.002441 192.0 1875.781494 160.0 1883.857178 172.0 1891.120605 224.0 1891.778442 144.0 1900.618652 164.0 1901.17395 208.0 1903.614258 180.0 1904.377563 212.0 1904.976929 196.0 1914.265747 156.0 1918.404297 148.0 1929.849854 208.0 1941.171631 152.0 1950.372314 188.0 1951.770142 220.0 1952.20105 192.0 1954.998535 232.0 1967.541138 180.0 1968.547729 256.0 1972.647217 168.0 1974.946289 148.0 1981.612183 176.0 1983.464233 156.0 1983.747925 228.0 1984.723145 192.0 1986.257446 228.0 1990.13562 236.0 2002.160522 140.0 END IONS BEGIN IONS PEPMASS=352.162 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Adenosine, N-(2-hydroxycyclopentyl)-, (1S-trans)- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC[C@H]1O[C@H]([C@@H](O)C1O)n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079245 SCANS=985 45.224457 148.0 45.403992 184.0 47.49556 140.0 47.826706 184.0 49.29826 184.0 50.0769 156.0 50.718376 160.0 51.137386 208.0 52.255013 180.0 53.477829 240.0 57.386326 160.0 57.505501 172.0 58.919243 140.0 59.697891 140.0 60.090675 176.0 60.231159 200.0 60.360981 144.0 61.840488 204.0 62.37064 188.0 62.501175 140.0 65.135643 192.0 66.797401 160.0 68.415863 200.0 70.155357 172.0 70.452408 208.0 73.109848 168.0 74.436409 168.0 77.107826 144.0 78.072067 204.0 81.106438 172.0 83.910355 168.0 84.782257 176.0 86.70816 144.0 88.384171 208.0 88.878838 156.0 89.453873 124.0 89.896851 144.0 91.963631 196.0 93.262253 208.0 97.257881 156.0 97.4189 172.0 100.70517 180.0 101.820747 172.0 102.496666 192.0 103.934334 160.0 104.572441 244.0 104.802551 172.0 105.377922 144.0 105.647789 148.0 107.109695 176.0 107.713753 148.0 107.881134 192.0 108.166603 192.0 109.052284 208.0 109.164551 148.0 109.628769 192.0 109.908195 152.0 110.183792 144.0 111.479195 152.0 112.244926 144.0 113.405556 176.0 113.55397 180.0 114.361336 184.0 116.512558 148.0 118.755379 160.0 119.033028 196.0 119.130898 156.0 119.402596 152.0 121.052429 168.0 124.184135 152.0 125.380257 168.0 126.445557 200.0 126.927193 168.0 130.165298 228.0 131.371567 228.0 132.111725 204.0 132.466553 176.0 132.594864 148.0 132.980164 152.0 133.52919 120.0 133.559174 176.0 133.715622 140.0 134.787964 180.0 136.062042 9888.0 136.11525 156.0 136.812744 164.0 137.063049 412.0 137.213455 164.0 137.248428 160.0 138.28331 184.0 141.037582 152.0 141.243301 180.0 141.603058 196.0 144.653229 148.0 146.519165 192.0 147.985168 164.0 148.061066 288.0 148.399475 160.0 150.755737 196.0 151.073593 200.0 153.450897 160.0 154.815155 176.0 159.583466 164.0 160.057892 628.0 160.946579 180.0 161.080429 200.0 163.725861 176.0 164.036697 168.0 164.587769 172.0 165.449387 208.0 166.626419 168.0 166.81929 140.0 167.148483 192.0 167.895538 180.0 167.967758 180.0 173.073029 168.0 173.409973 160.0 173.62233 164.0 173.774475 180.0 174.071945 312.0 174.712387 196.0 174.917648 144.0 175.09668 168.0 176.040802 144.0 176.426559 188.0 176.624878 152.0 177.787994 196.0 179.357178 200.0 181.147507 140.0 181.780243 176.0 182.33345 172.0 185.080917 256.0 185.15271 180.0 187.083115 140.0 187.592667 240.0 188.171036 164.0 191.037643 184.0 195.545166 168.0 195.971222 144.0 199.764709 156.0 200.060196 164.0 200.091949 156.0 200.127762 144.0 201.104218 136.0 201.27356 120.0 201.535202 152.0 201.641495 164.0 201.90834 204.0 202.018661 160.0 202.109543 39108.0 202.307358 120.0 202.364975 108.0 202.425217 96.0 202.740067 144.0 202.828415 104.0 203.111267 4124.0 203.975296 140.0 204.114746 148.0 204.656494 108.0 207.051056 188.0 210.704163 152.0 211.340225 140.0 211.954071 140.0 212.113464 192.0 212.16275 168.0 215.594467 200.0 218.403183 168.0 218.600571 136.0 218.865219 148.0 219.501144 176.0 219.721008 112.0 219.755356 168.0 219.811905 144.0 219.871292 220.0 219.920609 164.0 220.019272 216.0 220.048065 180.0 220.12001 78500.0 220.231873 132.0 220.370193 116.0 220.475967 280.0 220.608902 240.0 220.649338 192.0 220.750168 192.0 220.87204 140.0 220.90271 140.0 221.025009 136.0 221.122742 7912.0 221.201004 184.0 222.003403 140.0 222.127838 432.0 222.399765 112.0 222.719513 112.0 222.798874 120.0 223.583847 152.0 224.315308 172.0 230.896301 128.0 233.53389 144.0 240.592621 96.0 245.281448 228.0 248.898041 168.0 249.221558 180.0 249.778015 200.0 257.014069 260.0 262.125305 156.0 262.486328 144.0 265.938202 188.0 273.182587 164.0 273.952881 152.0 274.13739 188.0 280.071136 168.0 285.600677 140.0 293.982666 208.0 296.657349 216.0 297.298737 160.0 302.070679 236.0 306.047882 148.0 308.322266 176.0 309.182556 188.0 312.523224 144.0 314.680237 192.0 318.14267 156.0 318.532104 180.0 327.162323 228.0 327.189392 180.0 329.914886 152.0 331.369751 168.0 334.143524 156.0 344.500397 244.0 346.257324 212.0 346.40918 172.0 347.918488 140.0 348.520172 204.0 349.182251 112.0 349.981934 216.0 350.192047 132.0 350.525085 112.0 350.909393 104.0 351.017792 196.0 351.125946 196.0 351.213989 156.0 351.287079 180.0 351.41391 184.0 351.443573 392.0 351.51767 156.0 351.751526 96.0 351.777039 160.0 351.824341 140.0 351.979279 180.0 352.037201 132.0 352.162933 110080.0 352.297546 264.0 352.720825 144.0 352.778198 392.0 352.842804 108.0 352.907288 116.0 353.059906 156.0 353.165466 11320.0 353.45932 124.0 353.500336 104.0 353.838776 144.0 354.08252 208.0 354.118286 124.0 354.166107 2196.0 354.231232 112.0 354.433319 184.0 354.516571 104.0 354.613098 116.0 355.022217 152.0 355.052826 280.0 355.106384 144.0 355.170532 340.0 355.277863 156.0 355.420197 204.0 355.605804 104.0 355.805145 128.0 356.199188 160.0 356.637482 108.0 369.064423 152.0 372.287018 152.0 380.872772 144.0 381.77832 148.0 452.049133 148.0 510.135742 156.0 598.887817 168.0 627.670349 156.0 955.051758 140.0 988.911499 144.0 1192.260864 144.0 1242.07251 180.0 1522.944458 148.0 1646.253784 140.0 1670.187012 144.0 1855.623657 144.0 1962.815186 144.0 1985.852539 156.0 END IONS BEGIN IONS PEPMASS=321.167 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ARTEMETHER [M+Na] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079246 SCANS=2492 48.991299 148.0 53.657005 148.0 53.916828 152.0 56.880844 172.0 73.939262 232.0 75.949982 200.0 86.69519 212.0 88.256973 156.0 91.059334 188.0 91.300621 168.0 93.07238 236.0 93.375687 140.0 95.050591 164.0 95.287468 220.0 96.983276 140.0 99.079987 196.0 101.937263 256.0 105.069023 596.0 106.077827 148.0 107.049644 208.0 107.064056 140.0 107.085098 788.0 108.09623 160.0 111.079781 140.0 112.935509 204.0 113.05822 140.0 113.570938 148.0 116.869453 168.0 117.108406 148.0 119.081825 284.0 121.066429 296.0 121.100029 336.0 121.910156 140.0 122.231209 144.0 123.077637 156.0 125.375801 176.0 128.057571 148.0 129.077698 144.0 130.078232 224.0 131.079727 144.0 133.103867 140.0 133.952789 216.0 134.104858 184.0 135.115433 472.0 136.6987 216.0 136.968765 184.0 139.075516 148.0 139.113083 188.0 140.848557 204.0 143.087173 184.0 144.583817 192.0 145.100967 1652.0 146.103348 620.0 147.081039 200.0 147.10759 144.0 151.11261 328.0 151.159225 140.0 153.78392 156.0 157.106537 160.0 159.121231 176.0 160.121979 156.0 161.094299 332.0 161.132324 160.0 163.111511 11088.0 164.115295 2096.0 165.092346 132.0 165.120178 260.0 167.097031 168.0 175.104584 172.0 175.146729 288.0 177.122513 144.0 178.300537 140.0 179.112045 164.0 179.143127 692.0 180.144363 144.0 181.12619 372.0 182.127731 152.0 185.132736 160.0 186.17511 212.0 187.573593 176.0 195.072311 164.0 195.136826 636.0 196.150284 172.0 200.922546 152.0 203.145935 1008.0 203.904236 152.0 204.066254 148.0 204.145401 108.0 211.169281 172.0 212.132965 160.0 221.154465 5960.0 222.155487 708.0 224.1586 152.0 233.115189 324.0 238.631622 160.0 239.163116 148.0 243.135376 404.0 261.144867 868.0 262.244537 152.0 273.999329 120.0 274.994873 148.0 275.161407 5184.0 275.993347 172.0 276.164093 1032.0 312.832916 160.0 319.226318 172.0 321.167969 296.0 321.270477 160.0 321.79895 172.0 322.166809 140.0 322.273987 232.0 323.067657 140.0 382.128418 172.0 1508.677734 216.0 1525.554199 168.0 1617.438721 284.0 1632.385376 140.0 1637.004272 176.0 1731.234985 220.0 1753.999878 144.0 1780.413818 140.0 1792.536011 160.0 END IONS BEGIN IONS PEPMASS=370.128 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=CCPA [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=OC[C@H]1O[C@H]([C@@H](O)C1O)n2cnc3c(NC4CCCC4)nc(Cl)nc23 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079247 SCANS=1153 45.367741 188.0 47.02483 164.0 47.539413 160.0 47.675369 192.0 48.167244 164.0 48.402355 156.0 48.5756 180.0 49.204624 148.0 50.966682 168.0 51.419533 144.0 51.65958 188.0 51.673889 144.0 53.198685 180.0 53.432663 140.0 53.667156 148.0 53.690487 144.0 55.173553 156.0 56.504639 176.0 56.816257 184.0 57.088123 156.0 58.356796 140.0 58.518074 184.0 59.6348 152.0 59.981125 144.0 60.704689 160.0 63.475723 172.0 63.580425 184.0 63.618519 176.0 66.508095 156.0 67.010597 196.0 67.61969 180.0 68.356544 224.0 68.438843 188.0 70.181961 192.0 71.429657 140.0 71.89299 144.0 72.584862 184.0 75.268036 152.0 77.356125 216.0 78.867126 184.0 80.683891 152.0 81.147591 196.0 81.458061 148.0 82.329803 232.0 82.698624 160.0 83.418739 144.0 84.127365 184.0 84.705223 292.0 86.756264 192.0 86.852692 168.0 88.277451 148.0 88.70433 180.0 89.504677 200.0 91.262497 164.0 94.684113 144.0 95.259865 124.0 96.179276 156.0 100.599243 164.0 102.218681 196.0 102.663872 160.0 102.98275 176.0 107.032913 168.0 107.040558 156.0 108.373589 188.0 109.185234 168.0 110.455444 140.0 110.702408 156.0 110.9832 232.0 114.05706 212.0 114.299507 204.0 114.618904 152.0 115.042755 236.0 116.435112 140.0 117.779091 144.0 118.066544 184.0 119.696259 152.0 122.209084 152.0 123.243172 160.0 124.334877 148.0 125.574097 140.0 127.142418 184.0 127.665855 156.0 130.319626 160.0 131.036301 164.0 131.366867 144.0 132.070419 176.0 133.047516 472.0 133.064957 156.0 134.046021 5392.0 134.843292 168.0 135.048019 332.0 136.052414 176.0 137.17601 144.0 137.437225 148.0 137.719696 148.0 139.068344 148.0 139.096512 188.0 141.056351 156.0 145.026749 144.0 145.113052 180.0 151.298584 144.0 151.406326 140.0 152.056213 368.0 152.584122 236.0 152.763641 156.0 154.483047 156.0 154.631516 220.0 154.995544 156.0 157.738174 148.0 158.21347 144.0 160.149521 140.0 160.618347 172.0 161.350677 140.0 161.386063 192.0 162.462433 144.0 163.697678 216.0 163.881073 168.0 164.388504 184.0 167.910843 212.0 168.58078 168.0 169.433334 144.0 169.52919 160.0 169.98819 176.0 170.02272 38640.0 170.329483 96.0 170.796906 156.0 170.848206 152.0 171.024628 2100.0 171.786026 176.0 172.020493 7444.0 172.077164 156.0 172.122696 204.0 172.172318 148.0 173.019424 600.0 173.086288 148.0 174.157562 144.0 175.388962 200.0 176.788742 160.0 177.321045 192.0 177.607391 164.0 177.933792 184.0 183.992523 180.0 185.659302 164.0 189.171417 156.0 189.735748 200.0 190.897186 172.0 193.012177 200.0 194.122574 152.0 194.858124 144.0 195.50322 188.0 195.934799 224.0 197.232407 152.0 202.111816 160.0 204.194016 152.0 204.626541 156.0 206.121124 164.0 207.119583 144.0 208.206589 168.0 209.555679 196.0 211.146194 144.0 211.209824 228.0 212.139343 140.0 213.213272 188.0 215.915833 180.0 216.076706 232.0 216.266922 168.0 218.126572 176.0 219.059372 140.0 219.2509 140.0 219.415955 164.0 220.082748 160.0 220.239273 180.0 221.416397 140.0 221.448975 224.0 221.860855 180.0 222.015045 244.0 223.428894 192.0 224.077911 148.0 227.364151 164.0 228.942444 208.0 229.216568 156.0 230.429504 212.0 233.710083 224.0 236.205627 192.0 236.586212 172.0 237.79184 156.0 237.830063 136.0 237.930725 204.0 237.999054 204.0 238.046524 288.0 238.086044 111336.0 238.241302 136.0 238.467407 204.0 238.562531 160.0 238.813156 292.0 238.908798 188.0 239.088135 11216.0 239.170334 104.0 239.392014 100.0 239.499191 160.0 239.520752 160.0 239.779572 140.0 239.864334 128.0 240.083115 26400.0 240.255997 148.0 240.417404 112.0 240.60762 168.0 240.697159 116.0 240.755325 124.0 240.848083 276.0 241.084335 2524.0 242.091843 196.0 242.885483 156.0 249.461899 188.0 250.018448 96.0 250.057785 164.0 272.991547 156.0 280.094391 172.0 282.939331 152.0 292.081268 156.0 292.94928 144.0 304.086945 180.0 313.278137 108.0 314.605774 160.0 323.614899 188.0 328.989716 164.0 338.025391 160.0 351.782288 152.0 352.11087 164.0 367.902588 168.0 368.221802 132.0 368.528931 248.0 368.903473 156.0 369.502716 132.0 369.561951 136.0 369.855042 156.0 369.989929 196.0 370.127838 29200.0 370.849487 96.0 371.131134 5012.0 371.212158 176.0 372.126312 7976.0 373.008087 192.0 373.12616 880.0 375.76767 100.0 428.410706 160.0 1068.82373 144.0 1151.895752 192.0 1418.054077 140.0 1532.868774 160.0 1556.397827 160.0 1570.673828 140.0 1575.568115 156.0 1575.979004 292.0 1588.884277 140.0 1613.948975 156.0 1616.508667 160.0 1657.925659 156.0 1659.352173 180.0 1679.527832 152.0 1718.256104 156.0 1750.099243 148.0 1779.37085 140.0 1795.299194 180.0 1840.597046 140.0 1851.945557 168.0 1865.288208 168.0 1971.994263 164.0 1977.291992 160.0 END IONS BEGIN IONS PEPMASS=409.152 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Amlodipine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCO/C(=C\1/C(C(=C(C)N=C1COCCN)C(=O)OC)c2ccccc2Cl)/O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079248 SCANS=1091 46.346272 148.0 46.899387 140.0 47.015316 152.0 47.104065 176.0 47.119091 176.0 47.369442 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260.0 110.060547 172.0 111.442955 164.0 112.546646 180.0 112.690269 148.0 113.435211 176.0 115.0541 140.0 116.038239 148.0 116.065216 288.0 118.042854 140.0 118.443237 168.0 119.637573 264.0 119.692009 152.0 122.061813 144.0 124.039017 184.0 124.994987 184.0 125.024605 168.0 125.081779 140.0 126.351555 172.0 127.402985 148.0 127.49511 160.0 128.050858 156.0 129.070831 180.0 129.097961 152.0 129.591415 196.0 129.864365 188.0 130.074463 172.0 130.865601 152.0 131.581497 168.0 131.759644 240.0 133.090332 196.0 133.290176 148.0 133.964279 152.0 135.676712 172.0 136.177917 180.0 137.014664 776.0 139.012695 720.0 139.818192 148.0 140.025543 280.0 140.050186 172.0 140.794205 148.0 141.049377 156.0 141.262192 208.0 142.010696 232.0 142.065903 1552.0 142.112701 160.0 142.217804 168.0 142.33345 168.0 143.073273 1480.0 143.156204 272.0 143.900146 172.0 144.047272 152.0 144.07608 256.0 144.844772 164.0 146.581787 176.0 147.866531 196.0 148.035995 140.0 148.363083 164.0 148.460083 152.0 148.775497 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160.0 273.082672 176.0 274.082214 180.0 275.057526 152.0 275.082336 116.0 275.559479 144.0 276.073792 308.0 277.095154 196.0 278.043335 184.0 278.086578 604.0 278.145874 152.0 280.12439 176.0 284.128784 108.0 285.092957 272.0 286.061615 564.0 287.166809 236.0 287.527802 176.0 287.794495 164.0 288.043457 376.0 288.128845 164.0 290.042633 488.0 291.061951 160.0 294.038269 272.0 294.09021 33792.0 294.156067 264.0 294.268402 112.0 294.740692 140.0 294.980499 196.0 295.094147 3580.0 295.869019 96.0 296.087433 8112.0 296.561584 100.0 297.088715 756.0 298.091492 124.0 302.06424 128.0 303.088226 252.0 304.095947 204.0 305.090668 144.0 305.167542 156.0 306.05542 496.0 306.087402 288.0 306.173187 180.0 307.056915 140.0 308.052979 236.0 309.051422 184.0 312.392975 148.0 313.74762 172.0 314.080261 176.0 314.143768 156.0 316.072784 144.0 317.080688 168.0 320.068268 1260.0 321.069733 244.0 322.027435 144.0 322.06308 888.0 322.113159 144.0 323.246521 180.0 331.091644 116.0 332.064301 172.0 332.125122 144.0 333.066132 156.0 334.083435 1856.0 335.083984 368.0 335.112518 120.0 336.081879 540.0 337.082275 220.0 340.077972 156.0 341.970825 152.0 344.134705 160.0 346.085114 352.0 347.091522 164.0 348.107513 372.0 351.127808 124.0 353.191315 176.0 360.098267 920.0 360.141235 156.0 361.100403 304.0 362.096893 140.0 363.104736 552.0 365.851929 140.0 366.103241 160.0 368.105255 256.0 377.125916 5856.0 378.132721 1504.0 378.174072 140.0 379.121002 2028.0 380.132599 504.0 387.04361 176.0 390.141846 148.0 392.127594 1876.0 393.128937 340.0 393.624786 164.0 394.127563 372.0 395.134277 216.0 409.154327 728.0 409.376801 144.0 410.155334 328.0 411.113556 136.0 411.155243 232.0 412.160126 176.0 412.879669 140.0 483.305908 192.0 1133.120728 168.0 1243.215942 224.0 1570.596313 156.0 1594.324707 192.0 1595.819092 152.0 1680.01062 188.0 1709.828003 176.0 1723.492065 208.0 1784.177856 200.0 1809.767212 204.0 1820.230469 200.0 1823.093262 160.0 1869.521362 192.0 1898.530762 172.0 1913.380371 164.0 1954.78125 172.0 1967.11145 180.0 1986.996582 164.0 2000.282227 172.0 END IONS BEGIN IONS PEPMASS=589.192 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Etoposide aka "(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one" M+H PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079249 SCANS=1137 45.304749 196.0 46.926605 152.0 47.993347 220.0 48.588078 156.0 49.309383 192.0 49.408665 176.0 50.694225 264.0 57.775917 160.0 58.259521 224.0 59.356922 188.0 59.41367 176.0 61.705887 180.0 62.299858 152.0 62.921928 220.0 64.052635 204.0 64.27903 184.0 65.511986 176.0 68.64151 144.0 68.874214 148.0 69.732483 144.0 69.933739 152.0 70.823685 176.0 71.244728 164.0 72.2089 152.0 72.478065 140.0 73.131889 148.0 75.200699 160.0 75.828522 188.0 76.589546 164.0 77.662758 208.0 78.385323 184.0 78.863579 156.0 79.483421 148.0 82.412888 152.0 83.578766 168.0 84.081726 268.0 84.6521 184.0 86.711769 140.0 87.283539 208.0 87.37468 220.0 88.015839 196.0 88.058784 184.0 88.700569 140.0 89.34845 188.0 89.915619 192.0 90.195152 164.0 90.352112 160.0 91.365189 184.0 91.673637 160.0 94.13681 216.0 96.167549 172.0 97.027519 96.0 97.83963 192.0 99.046196 184.0 99.534065 168.0 105.004242 192.0 109.025146 140.0 109.251785 180.0 111.041901 188.0 112.502197 168.0 112.578209 144.0 112.5951 240.0 112.747215 160.0 114.074051 176.0 115.053185 324.0 115.316727 176.0 115.359474 144.0 116.089584 176.0 116.248322 216.0 117.069504 180.0 117.332375 216.0 118.542786 188.0 120.234688 236.0 120.783096 216.0 123.068665 140.0 123.371338 168.0 124.810242 140.0 126.438698 180.0 127.038811 424.0 128.285019 160.0 129.051208 156.0 129.068436 280.0 129.430466 164.0 130.640167 160.0 131.745804 148.0 132.920349 168.0 135.569946 156.0 136.008301 164.0 137.806107 160.0 138.1147 180.0 138.566498 172.0 138.871231 164.0 139.387711 152.0 142.818115 152.0 143.047897 872.0 144.057632 176.0 144.406601 160.0 144.511856 168.0 145.052994 216.0 145.074677 240.0 145.204147 200.0 145.734665 192.0 148.573929 260.0 151.291214 184.0 153.707245 156.0 153.815826 140.0 155.08226 160.0 155.722382 224.0 156.169769 196.0 157.06395 152.0 158.245987 164.0 158.463898 256.0 160.519958 148.0 161.060043 168.0 161.902252 176.0 163.060226 152.0 163.875961 208.0 168.677673 248.0 168.832794 212.0 169.019043 208.0 171.065552 440.0 172.788757 128.0 173.059296 2840.0 173.102249 172.0 174.062454 328.0 174.422913 220.0 175.228195 208.0 176.902527 148.0 178.164825 228.0 179.479614 152.0 181.047211 296.0 184.783691 112.0 185.059921 36576.0 185.212463 160.0 185.340546 124.0 185.499313 200.0 185.629456 152.0 185.691833 180.0 185.747345 128.0 186.062988 5988.0 186.583435 136.0 187.066681 312.0 187.644882 104.0 188.430267 148.0 189.031799 152.0 189.073563 572.0 190.06485 172.0 190.990662 160.0 191.340149 196.0 191.805695 184.0 192.3228 128.0 193.748367 180.0 195.94313 164.0 197.430893 184.0 199.039566 2112.0 199.123627 160.0 200.043564 496.0 201.05632 436.0 201.080338 184.0 202.420319 236.0 210.545044 152.0 213.054428 176.0 213.533051 188.0 213.562134 140.0 217.048309 1016.0 218.055405 256.0 219.052994 248.0 222.095093 168.0 223.443741 168.0 227.034515 456.0 227.98877 140.0 228.042862 152.0 228.531509 324.0 228.683502 316.0 228.969681 212.0 229.050186 63680.0 229.289459 184.0 229.600754 104.0 229.798477 164.0 230.053696 9988.0 230.254272 156.0 230.292938 100.0 230.494141 200.0 231.055267 964.0 231.233826 152.0 231.568176 120.0 231.641235 164.0 231.688705 108.0 231.728928 184.0 231.786942 124.0 232.068314 176.0 234.1073 104.0 237.087372 152.0 239.070282 524.0 239.317474 148.0 245.053665 148.0 246.976669 152.0 247.060455 6052.0 247.129944 180.0 248.065781 1228.0 249.013947 140.0 249.051163 160.0 256.156158 208.0 259.066315 140.0 262.060577 180.0 267.067505 388.0 270.082458 120.0 276.078949 184.0 277.086517 144.0 283.061951 276.0 284.066956 176.0 290.060852 176.0 291.061676 312.0 293.085541 388.0 294.054016 168.0 298.082336 292.0 299.090118 864.0 300.093811 620.0 305.081787 304.0 307.096252 132.0 308.101776 148.0 311.090302 168.0 319.062408 144.0 336.110626 152.0 337.106323 108.0 351.088257 144.0 356.118286 144.0 365.101624 120.0 366.09906 140.0 368.082001 308.0 370.104736 180.0 383.113464 824.0 384.118866 280.0 391.19574 140.0 411.097717 176.0 425.110229 196.0 431.001617 148.0 435.130524 580.0 436.128448 440.0 444.149109 176.0 536.167664 144.0 577.590515 196.0 588.184631 256.0 589.175354 284.0 593.177734 152.0 791.533508 148.0 1053.173828 156.0 1371.347168 172.0 1639.725342 204.0 1715.575562 264.0 1815.196777 208.0 1826.509277 184.0 1853.770142 176.0 1973.337646 180.0 END IONS BEGIN IONS PEPMASS=646.031 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=19774-82-4 [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079250 SCANS=2261 66.342567 232.0 67.757164 204.0 75.875259 200.0 89.495171 232.0 99.39106 192.0 100.11219 2772.0 101.116829 184.0 104.906273 200.0 107.047363 148.0 107.061775 156.0 116.053017 160.0 128.082092 152.0 131.052124 148.0 143.336975 184.0 145.017014 196.0 145.103302 200.0 159.045197 876.0 159.079651 252.0 160.044891 124.0 162.401382 228.0 167.771423 176.0 176.793839 184.0 186.074265 236.0 188.829193 216.0 200.558365 148.0 201.018066 148.0 201.089462 1808.0 202.095047 508.0 206.072327 164.0 207.042023 168.0 207.712708 180.0 217.926498 140.0 221.070084 128.0 227.829315 208.0 230.961304 152.0 232.05452 140.0 233.055893 148.0 235.076126 356.0 235.107224 152.0 237.050369 176.0 237.154572 160.0 237.890747 160.0 245.100174 164.0 245.95723 128.0 247.066437 316.0 248.050446 180.0 248.08223 144.0 249.083145 224.0 255.077209 152.0 259.078003 176.0 260.072937 184.0 261.057281 332.0 262.095001 176.0 263.069763 272.0 263.107056 504.0 264.080811 168.0 272.07782 316.0 272.935486 260.0 274.102081 256.0 275.069641 484.0 276.077667 1720.0 276.116882 312.0 277.081604 900.0 278.091248 164.0 285.18988 156.0 289.090698 228.0 290.091125 316.0 291.095367 148.0 291.137543 160.0 292.099854 140.0 300.280853 152.0 304.558807 160.0 309.539001 164.0 319.133514 680.0 320.135315 436.0 326.589508 168.0 329.831055 156.0 330.959778 164.0 333.946381 148.0 337.224152 172.0 346.957153 632.0 347.960846 408.0 348.970398 148.0 356.144257 184.0 356.824402 152.0 359.960693 372.0 361.933105 164.0 362.948578 196.0 363.509949 168.0 366.022552 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1632.703857 140.0 1635.721069 168.0 1636.671021 180.0 1637.089722 188.0 1639.36145 168.0 1639.667725 224.0 1642.755859 180.0 1642.836548 144.0 1644.555298 180.0 1645.001099 172.0 1647.244141 184.0 1648.32666 172.0 1649.951294 172.0 1650.614258 140.0 1650.921631 168.0 1652.466553 144.0 1655.469482 172.0 1661.418823 164.0 1661.808228 160.0 1662.140869 232.0 1664.373047 200.0 1667.687622 180.0 1668.947632 160.0 1669.37854 200.0 1671.355225 148.0 1672.323608 192.0 1672.905151 180.0 1673.039917 156.0 1673.267944 196.0 1678.417236 200.0 1684.236084 156.0 1684.783325 200.0 1686.172485 340.0 1686.540161 264.0 1688.715088 224.0 1689.819458 212.0 1690.07312 172.0 1690.203979 156.0 1691.775391 160.0 1692.471313 176.0 1692.848022 172.0 1693.322998 180.0 1695.338379 168.0 1696.182495 144.0 1698.215942 192.0 1702.426147 164.0 1702.754639 204.0 1703.510254 144.0 1705.827637 200.0 1705.934448 164.0 1706.008423 148.0 1706.107178 168.0 1710.746826 180.0 1714.412109 192.0 1717.074951 232.0 1719.640869 208.0 1719.913208 196.0 1720.763428 176.0 1721.837402 136.0 1722.09021 180.0 1723.431274 196.0 1723.728027 244.0 1724.199707 164.0 1725.373535 180.0 1726.167236 192.0 1726.828857 148.0 1728.26001 164.0 1729.807617 176.0 1730.743042 240.0 1734.081543 176.0 1735.300171 156.0 1735.601807 156.0 1735.781006 196.0 1737.995728 192.0 1739.589233 196.0 1740.643555 204.0 1742.089478 172.0 1747.201416 160.0 1748.982788 252.0 1751.493042 176.0 1752.92981 144.0 1754.596802 140.0 1755.730835 188.0 1756.022705 260.0 1756.306274 148.0 1756.981934 156.0 1760.237061 172.0 1761.364502 156.0 1762.116333 148.0 1763.252808 184.0 1764.194702 140.0 1764.690552 156.0 1764.946289 160.0 1765.451538 140.0 1765.786011 172.0 1766.279541 204.0 1766.664307 268.0 1767.894287 152.0 1769.57666 280.0 1769.986938 152.0 1770.062378 236.0 1772.449585 168.0 1773.161987 152.0 1773.689941 160.0 1775.18103 136.0 1775.240967 236.0 1777.153442 216.0 1777.396851 168.0 1779.856201 216.0 1780.141724 184.0 1783.527466 192.0 1783.628296 180.0 1784.342896 140.0 1784.477417 164.0 1785.478027 176.0 1785.940674 176.0 1786.849121 192.0 1788.136597 148.0 1790.451782 164.0 1790.923462 172.0 1791.120972 176.0 1791.395142 180.0 1791.454102 144.0 1792.473633 172.0 1792.64209 212.0 1793.012939 160.0 1796.731445 196.0 1797.828369 176.0 1801.804443 160.0 1802.472778 204.0 1802.971436 208.0 1803.317871 152.0 1804.526733 152.0 1804.907227 160.0 1805.346924 148.0 1805.965332 148.0 1806.108032 148.0 1807.013306 164.0 1807.789551 184.0 1807.927124 148.0 1808.392578 176.0 1808.621094 192.0 1809.052856 196.0 1811.114868 164.0 1811.19519 148.0 1811.534058 172.0 1811.796631 144.0 1813.432007 220.0 1814.974854 164.0 1815.093628 188.0 1815.899292 156.0 1817.731689 184.0 1818.351196 140.0 1819.098145 152.0 1820.520508 176.0 1824.467041 176.0 1825.130127 240.0 1827.273438 192.0 1827.341553 160.0 1829.324463 152.0 1829.511719 216.0 1829.971436 164.0 1833.932617 196.0 1836.217651 180.0 1838.657593 148.0 1840.868652 184.0 1842.18396 168.0 1842.472778 180.0 1843.858643 164.0 1844.012573 172.0 1845.300659 260.0 1845.397339 144.0 1845.542725 224.0 1845.636719 200.0 1846.098511 160.0 1846.637329 176.0 1849.572021 144.0 1852.79187 164.0 1854.387573 252.0 1856.606201 164.0 1857.395264 180.0 1857.481079 212.0 1858.177246 132.0 1858.682129 140.0 1859.059692 152.0 1859.583252 208.0 1860.072388 164.0 1860.862183 148.0 1865.432617 200.0 1866.438477 272.0 1866.997437 168.0 1869.474487 128.0 1870.559448 204.0 1871.893555 192.0 1872.290039 172.0 1873.384033 176.0 1873.884766 160.0 1875.03833 152.0 1875.839966 164.0 1876.05542 148.0 1876.262329 144.0 1876.710693 292.0 1876.771973 156.0 1877.046875 164.0 1877.59021 220.0 1877.978271 152.0 1878.383667 236.0 1880.299194 208.0 1881.585327 140.0 1881.801147 196.0 1882.172485 208.0 1882.483276 176.0 1883.036011 140.0 1883.476562 152.0 1884.619995 168.0 1885.135254 180.0 1885.27356 152.0 1889.839233 152.0 1891.362305 152.0 1892.27124 224.0 1893.231934 216.0 1894.642944 188.0 1895.406738 164.0 1896.273315 208.0 1897.573608 140.0 1899.516113 180.0 1899.759033 168.0 1899.915161 276.0 1900.678711 164.0 1900.756836 172.0 1900.921631 168.0 1902.952759 140.0 1903.430298 160.0 1903.864502 164.0 1904.957275 168.0 1905.401978 220.0 1905.653931 172.0 1909.30481 176.0 1910.061401 164.0 1910.252808 184.0 1911.731934 164.0 1915.04895 144.0 1916.172607 152.0 1916.773804 156.0 1916.956787 176.0 1918.99646 232.0 1921.12439 140.0 1921.203003 168.0 1922.180176 200.0 1923.593994 164.0 1924.213867 148.0 1924.685303 172.0 1926.362183 140.0 1928.69519 144.0 1929.106079 152.0 1929.411987 156.0 1930.889771 156.0 1931.082153 160.0 1931.152222 140.0 1932.805542 172.0 1934.906128 176.0 1935.172974 204.0 1935.501587 184.0 1937.209351 144.0 1937.90564 144.0 1938.115112 136.0 1938.185913 176.0 1940.092529 164.0 1943.144409 180.0 1943.688477 160.0 1943.749878 148.0 1944.767822 164.0 1945.575439 220.0 1946.699341 172.0 1947.893799 260.0 1948.543823 288.0 1948.614136 148.0 1948.693237 152.0 1950.028931 168.0 1950.2323 148.0 1951.253662 184.0 1952.059692 188.0 1952.28833 184.0 1952.607422 172.0 1953.167847 140.0 1953.551147 184.0 1954.532837 128.0 1954.812988 208.0 1954.971436 188.0 1956.265259 188.0 1958.854248 176.0 1959.382812 192.0 1960.21106 176.0 1960.36084 168.0 1960.457764 164.0 1961.929688 176.0 1962.187256 160.0 1964.654663 248.0 1964.839478 196.0 1965.272339 160.0 1965.854614 192.0 1966.188477 204.0 1966.710693 152.0 1967.087769 112.0 1968.803223 256.0 1969.403687 184.0 1969.69519 356.0 1970.499146 220.0 1970.887939 164.0 1971.42688 228.0 1971.550659 232.0 1972.858765 164.0 1973.521851 172.0 1974.255737 212.0 1976.493774 152.0 1978.618042 160.0 1980.389038 156.0 1981.576782 208.0 1982.612793 208.0 1982.825439 212.0 1983.08252 144.0 1984.084106 152.0 1984.279175 160.0 1984.514282 100.0 1985.254517 184.0 1985.55603 172.0 1987.685181 144.0 1987.773926 172.0 1988.190918 192.0 1988.297485 148.0 1990.197144 160.0 1990.383545 316.0 1991.920044 244.0 1993.394897 148.0 1993.839111 216.0 1994.123535 168.0 1996.470581 180.0 1997.377808 156.0 1998.970337 228.0 1999.148315 252.0 1999.673462 164.0 2002.032593 180.0 END IONS BEGIN IONS PEPMASS=391.248 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003672_E27F27G26H26_BE5_01_15741.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079254 SCANS=2330 47.101299 164.0 49.968468 152.0 50.109261 280.0 53.817451 188.0 53.98111 172.0 54.729469 156.0 55.337788 144.0 55.824482 180.0 56.724792 208.0 57.925804 204.0 61.863918 172.0 65.916985 192.0 66.292412 148.0 71.305244 148.0 73.297104 140.0 75.316406 212.0 76.889458 140.0 77.071068 144.0 80.473091 172.0 81.576675 152.0 84.982063 196.0 91.056152 184.0 91.929207 148.0 94.393852 200.0 95.081566 180.0 96.857796 144.0 99.081886 204.0 99.490936 108.0 101.88092 196.0 102.234802 192.0 105.068222 552.0 107.051613 196.0 107.967888 152.0 108.41713 164.0 108.581894 184.0 111.041939 168.0 114.386787 172.0 115.066841 172.0 117.06955 432.0 119.081902 304.0 124.133026 208.0 125.059044 496.0 127.055122 236.0 128.062805 204.0 129.067703 592.0 130.075439 644.0 131.084229 444.0 131.143433 192.0 133.0961 168.0 133.996445 140.0 137.600632 172.0 141.072922 160.0 142.078171 432.0 142.624344 188.0 143.085098 1500.0 144.090881 640.0 145.102112 1412.0 146.115692 180.0 147.113464 144.0 147.131607 148.0 147.165405 160.0 148.120667 164.0 149.023132 180.0 149.190826 212.0 150.469833 168.0 152.0634 140.0 154.080124 140.0 155.085754 776.0 156.089066 344.0 157.099884 1932.0 158.085846 176.0 158.102737 364.0 158.388794 168.0 158.79985 160.0 159.084412 128.0 159.117142 8592.0 159.171585 128.0 160.119476 1224.0 161.131134 200.0 165.091034 164.0 165.846298 188.0 167.513947 164.0 168.092407 172.0 169.101074 1192.0 169.244293 192.0 170.103149 240.0 171.114914 628.0 173.13295 176.0 175.112198 148.0 177.085281 152.0 180.104156 168.0 181.108994 260.0 182.105225 148.0 183.083893 160.0 183.116379 944.0 184.12294 336.0 185.132416 10580.0 185.264603 176.0 185.48288 136.0 186.133774 1212.0 187.149414 1296.0 187.186569 152.0 187.660675 152.0 187.763046 132.0 188.149033 312.0 191.089767 176.0 191.108459 324.0 192.09639 132.0 193.098969 628.0 194.098862 136.0 195.120224 124.0 196.125519 160.0 197.092712 160.0 197.12886 596.0 198.097092 160.0 198.983292 160.0 199.144867 148.0 201.122742 140.0 201.159775 316.0 205.105179 200.0 207.111755 340.0 207.133942 160.0 207.807648 160.0 208.126236 212.0 208.945694 140.0 209.13237 1708.0 210.133942 944.0 210.917831 176.0 211.113327 156.0 211.147858 6024.0 211.226715 152.0 212.151886 1112.0 213.137772 168.0 215.110077 112.0 216.126495 176.0 217.113663 140.0 220.124298 516.0 221.108551 152.0 223.119659 156.0 223.147964 140.0 224.149475 188.0 224.563858 144.0 225.164459 2056.0 225.800323 152.0 226.165695 340.0 229.12468 156.0 229.157852 5448.0 230.122696 120.0 230.159821 1108.0 230.710617 236.0 231.169693 188.0 235.147003 1212.0 235.218689 184.0 236.152878 468.0 238.135635 128.0 239.188263 148.0 243.135178 280.0 251.144836 172.0 253.158401 1700.0 254.161728 648.0 255.158096 224.0 258.106262 256.0 271.169312 4412.0 272.173645 880.0 273.174011 468.0 274.031738 140.0 285.851715 128.0 289.180023 1252.0 289.464661 272.0 290.181335 336.0 307.188507 168.0 308.199707 140.0 350.044952 220.0 390.265747 104.0 391.247223 692.0 393.210205 276.0 393.304749 164.0 393.352112 148.0 1302.51001 264.0 1306.59314 180.0 1564.448975 188.0 1582.852905 228.0 1684.703491 212.0 1687.703003 140.0 1746.529541 148.0 1756.258179 156.0 1827.113892 172.0 1886.209106 176.0 1918.074463 200.0 1955.219971 188.0 END IONS BEGIN IONS PEPMASS=302.066 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079255 SCANS=1018 60.153103 152.0 93.649597 156.0 97.921059 144.0 113.792145 192.0 114.438484 164.0 115.1614 152.0 120.525742 184.0 124.468658 156.0 126.226776 180.0 132.622787 176.0 133.083878 168.0 134.046448 1220.0 139.997513 152.0 144.897842 204.0 146.309982 168.0 148.123535 144.0 150.880707 164.0 152.062531 288.0 153.05452 152.0 155.075287 180.0 156.521118 204.0 158.098755 156.0 162.001465 148.0 169.472565 192.0 170.024033 9000.0 170.056793 400.0 170.59111 196.0 171.024033 1024.0 171.971634 216.0 172.019211 2360.0 172.061142 168.0 172.977966 180.0 173.028732 344.0 173.50975 140.0 174.089615 184.0 188.105911 168.0 200.857651 140.0 212.03801 144.0 273.116241 168.0 277.916321 148.0 283.066193 152.0 300.157013 120.0 302.065002 1712.0 303.075012 176.0 303.1362 180.0 304.059662 524.0 304.152374 164.0 305.062012 188.0 305.158905 436.0 482.721771 148.0 1317.324219 200.0 1385.524292 144.0 1701.625366 196.0 1765.154053 140.0 1953.979736 224.0 END IONS BEGIN IONS PEPMASS=412.149 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Altanserin [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)c4ccccc4[nH]c3=S)CC2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079256 SCANS=1155 44.988544 164.0 45.029938 148.0 45.15958 160.0 45.917084 140.0 45.932789 168.0 46.088966 184.0 46.221039 144.0 46.287365 148.0 46.426945 164.0 46.466278 144.0 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132.0 1837.11145 140.0 1837.512329 164.0 1837.700073 148.0 1838.38269 180.0 1838.536255 180.0 1839.108154 224.0 1839.219116 208.0 1841.532959 164.0 1842.722534 196.0 1843.805542 292.0 1844.335449 188.0 1846.464355 192.0 1847.140015 140.0 1849.424683 160.0 1850.08374 152.0 1850.255005 164.0 1851.633545 152.0 1851.950439 148.0 1852.623779 216.0 1853.209717 164.0 1855.472412 168.0 1855.730835 188.0 1855.943848 160.0 1858.508545 144.0 1858.791626 252.0 1859.203613 152.0 1860.018921 144.0 1860.173462 196.0 1860.679932 240.0 1861.195068 204.0 1861.753174 148.0 1861.821899 140.0 1862.182617 172.0 1862.71521 176.0 1864.020996 156.0 1864.957764 192.0 1866.161255 176.0 1866.617065 180.0 1866.952393 144.0 1868.363037 188.0 1869.145874 172.0 1869.607666 188.0 1869.799927 168.0 1869.903198 144.0 1870.279419 188.0 1870.376587 144.0 1870.522949 156.0 1870.86731 176.0 1870.970581 152.0 1871.201782 172.0 1871.42688 160.0 1871.547363 144.0 1871.995117 192.0 1872.176025 152.0 1872.305176 164.0 1872.580811 160.0 1872.961182 168.0 1873.950439 188.0 1874.898315 176.0 1875.246094 224.0 1875.355103 148.0 1876.372192 184.0 1876.630859 180.0 1876.855103 156.0 1876.97583 184.0 1877.544922 152.0 1878.459229 152.0 1878.873291 208.0 1878.959473 188.0 1879.960449 216.0 1880.685425 188.0 1882.127075 156.0 1885.17627 148.0 1885.556519 160.0 1885.789917 172.0 1886.515991 172.0 1886.809937 376.0 1887.2854 152.0 1888.556641 184.0 1888.989136 148.0 1889.103638 168.0 1890.953247 144.0 1893.185059 180.0 1893.316772 336.0 1893.48999 164.0 1894.174194 156.0 1894.477417 176.0 1894.711304 144.0 1895.17041 148.0 1896.383667 200.0 1897.007812 148.0 1898.465088 152.0 1899.04541 148.0 1899.834717 164.0 1900.164429 188.0 1900.22522 184.0 1901.5354 156.0 1901.969482 160.0 1903.506104 172.0 1904.730591 172.0 1906.989746 188.0 1907.528687 240.0 1908.71106 144.0 1910.252197 192.0 1911.233521 160.0 1913.226562 144.0 1915.612671 164.0 1915.834473 164.0 1916.318237 184.0 1916.536133 180.0 1918.035034 180.0 1918.279053 172.0 1920.228638 204.0 1921.645386 144.0 1923.757324 160.0 1923.818481 220.0 1924.486206 116.0 1925.241455 300.0 1927.014771 172.0 1928.002197 200.0 1929.051025 172.0 1929.39209 212.0 1930.957153 180.0 1931.403198 176.0 1931.82312 148.0 1932.062988 224.0 1933.363037 196.0 1933.608032 140.0 1935.787842 196.0 1936.593628 196.0 1937.128906 164.0 1938.538452 152.0 1940.221313 144.0 1940.940308 176.0 1941.147583 168.0 1941.852295 196.0 1943.817383 160.0 1944.65979 168.0 1944.879272 156.0 1945.212769 192.0 1945.563965 272.0 1947.188354 140.0 1947.66272 148.0 1949.272461 168.0 1950.017334 156.0 1951.098511 184.0 1951.476562 180.0 1951.722778 164.0 1951.938599 164.0 1952.092041 156.0 1953.552124 144.0 1953.684082 148.0 1953.868774 144.0 1954.115112 176.0 1955.31189 140.0 1956.447388 184.0 1956.570557 176.0 1956.799438 160.0 1956.931519 164.0 1957.468628 156.0 1957.591919 180.0 1957.697632 176.0 1958.005859 180.0 1958.190796 212.0 1958.595947 140.0 1959.168457 148.0 1962.261841 188.0 1963.452271 160.0 1964.395996 140.0 1964.722412 200.0 1965.101807 168.0 1966.337158 152.0 1967.449341 152.0 1967.714233 196.0 1967.84668 156.0 1968.13147 152.0 1968.464722 208.0 1968.605957 172.0 1969.180054 180.0 1969.286011 160.0 1971.309082 148.0 1971.989624 192.0 1972.413818 212.0 1972.564087 148.0 1973.377441 160.0 1973.713379 148.0 1974.376587 196.0 1974.571167 200.0 1974.659668 176.0 1974.969238 180.0 1975.552002 176.0 1976.181152 168.0 1979.039917 156.0 1979.64209 176.0 1980.651733 164.0 1980.823364 232.0 1981.599609 176.0 1981.723389 152.0 1982.086914 228.0 1982.503418 156.0 1983.292236 148.0 1985.703857 140.0 1986.488892 168.0 1987.069824 196.0 1987.584473 156.0 1988.729248 228.0 1989.102051 176.0 1989.466064 144.0 1989.687988 160.0 1990.007568 144.0 1994.182617 208.0 1994.742676 152.0 1994.849365 168.0 1995.631592 140.0 1999.109619 184.0 1999.243042 172.0 1999.340942 144.0 1999.901611 192.0 2000.462402 152.0 2001.085571 140.0 2001.192505 184.0 2001.833496 156.0 2002.082886 204.0 2002.733032 176.0 2002.937866 144.0 END IONS BEGIN IONS PEPMASS=257.118 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="(E)-4-(3,5-dimethoxystyryl)phenol" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079261 SCANS=1738 52.754662 152.0 57.971954 204.0 60.781403 192.0 68.530128 180.0 68.620781 156.0 70.16098 152.0 70.683754 172.0 74.517738 160.0 77.817871 164.0 79.88562 160.0 84.173668 144.0 84.257683 156.0 85.394188 156.0 91.062492 200.0 91.803909 172.0 94.413788 140.0 99.163712 164.0 100.097412 148.0 103.052017 312.0 103.161148 172.0 104.056587 252.0 105.069954 1236.0 107.053291 160.0 107.280861 168.0 108.061516 184.0 108.169128 196.0 108.965462 160.0 109.063126 160.0 111.000526 208.0 111.047508 228.0 112.055252 184.0 115.054535 140.0 118.043274 168.0 119.051201 536.0 119.098709 188.0 120.063599 144.0 120.967422 140.0 121.024284 144.0 121.063507 344.0 122.073204 144.0 123.042679 148.0 123.075981 148.0 125.09552 148.0 128.064163 380.0 131.05043 288.0 132.057358 160.0 133.035568 144.0 133.064529 2312.0 134.036026 180.0 134.069 168.0 134.848343 204.0 135.044922 528.0 135.082108 340.0 135.116577 188.0 135.232269 140.0 136.090485 172.0 137.05896 656.0 137.645386 180.0 138.069611 156.0 139.070206 148.0 140.059799 172.0 141.066727 408.0 143.082657 160.0 144.0867 176.0 145.065994 660.0 145.089447 152.0 146.074036 192.0 147.086075 172.0 148.051132 604.0 149.060852 392.0 149.624176 192.0 150.066788 184.0 151.054214 124.0 151.074799 472.0 152.063416 176.0 153.071732 368.0 154.075562 480.0 154.696182 140.0 155.085922 288.0 157.067917 468.0 158.064087 164.0 158.083618 240.0 159.080261 340.0 159.540863 220.0 161.057236 172.0 161.184143 148.0 162.379013 188.0 163.074661 636.0 164.054642 168.0 164.089096 352.0 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148.0 225.0923 1436.0 226.098038 956.0 227.070099 1236.0 227.115753 288.0 228.072784 192.0 229.121109 608.0 230.125107 220.0 231.935944 148.0 235.743729 188.0 239.102844 456.0 240.118439 176.0 241.084213 452.0 242.092758 2100.0 243.098236 336.0 246.048294 176.0 253.342484 164.0 254.473511 144.0 255.09935 168.0 255.722794 140.0 255.901047 160.0 256.072998 140.0 256.108063 1324.0 256.255432 192.0 256.300568 168.0 256.764587 152.0 256.865295 160.0 257.118225 38312.0 257.240417 124.0 257.31662 180.0 257.619049 100.0 257.954559 196.0 258.05542 152.0 258.120789 4424.0 258.33609 252.0 259.124908 1128.0 259.163513 220.0 259.576904 124.0 259.839844 140.0 260.12738 248.0 267.071442 180.0 452.512207 144.0 939.155334 224.0 1163.961914 160.0 1415.382446 156.0 1493.672119 172.0 1526.954346 152.0 1559.471313 168.0 1672.749512 200.0 1717.357788 168.0 END IONS BEGIN IONS PEPMASS=264.061 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Ticlopidine Hydrochloride [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Clc1ccccc1CN2CCc3sccc3C2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079262 SCANS=1089 44.940514 156.0 45.132183 164.0 45.305504 140.0 45.36179 160.0 45.528164 160.0 45.807926 160.0 46.318531 164.0 46.923271 208.0 47.054249 176.0 47.07473 148.0 48.343586 192.0 48.875053 144.0 48.890362 192.0 48.975288 180.0 49.097939 164.0 49.19561 148.0 49.780865 156.0 49.859535 160.0 49.956554 176.0 50.214317 168.0 50.458611 180.0 50.664654 172.0 50.937603 236.0 51.002968 188.0 51.234921 180.0 51.266266 180.0 51.690384 140.0 51.879444 144.0 52.224537 148.0 52.303207 164.0 52.398251 232.0 52.504917 148.0 52.686714 156.0 52.915295 196.0 53.155846 164.0 53.482899 192.0 53.504738 184.0 53.761272 196.0 53.812359 180.0 54.555138 148.0 54.845127 148.0 54.884819 160.0 55.040405 152.0 55.082691 224.0 55.563812 140.0 56.229061 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140.0 1962.434937 184.0 1965.424927 148.0 1968.064087 168.0 1970.669678 196.0 1972.331055 164.0 1981.80896 208.0 1983.709717 112.0 1985.159546 144.0 1987.01709 172.0 1993.201904 180.0 1994.97937 184.0 1997.656128 168.0 1999.435547 160.0 2000.726196 220.0 2001.189209 168.0 END IONS BEGIN IONS PEPMASS=276.171 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=Physostigmine [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CNC(=O)Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079263 SCANS=1024 45.106106 164.0 45.13953 172.0 45.239876 152.0 45.287437 116.0 45.395298 192.0 45.413597 180.0 45.907654 180.0 46.183167 152.0 46.919174 188.0 47.461971 140.0 47.892117 184.0 47.904514 140.0 48.183186 144.0 48.245373 160.0 48.562473 188.0 48.776302 156.0 49.40942 204.0 49.630711 180.0 49.817085 156.0 49.831421 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232.835617 164.0 233.129318 18832.0 233.388184 112.0 234.13205 3148.0 235.131332 288.0 235.843277 140.0 245.128784 6268.0 245.964188 160.0 246.135254 808.0 247.624451 152.0 261.142914 168.0 262.124817 160.0 262.360077 152.0 273.784302 184.0 276.171509 7896.0 277.174683 1272.0 277.564697 172.0 278.150452 500.0 278.212372 168.0 278.852722 212.0 765.73291 160.0 1212.353638 152.0 1304.159424 140.0 1325.398193 148.0 1327.609009 220.0 1344.282349 148.0 1350.960327 140.0 1373.821533 160.0 1383.606079 196.0 1401.356323 200.0 1409.877808 208.0 1447.680542 148.0 1471.525879 164.0 1480.127563 160.0 1507.605103 180.0 1512.454346 216.0 1546.945923 176.0 1558.325195 216.0 1559.41748 240.0 1559.480347 188.0 1564.144653 144.0 1596.830444 152.0 1597.498535 276.0 1612.448853 224.0 1615.583252 176.0 1627.57312 164.0 1634.147827 152.0 1638.229492 148.0 1640.187622 280.0 1642.703369 152.0 1644.83374 200.0 1668.756348 240.0 1670.049316 168.0 1684.599243 188.0 1686.584839 168.0 1689.479614 148.0 1691.672729 144.0 1695.817383 236.0 1701.075073 140.0 1716.080811 172.0 1716.789917 156.0 1717.557007 192.0 1721.650635 176.0 1722.022217 148.0 1742.025757 152.0 1748.494629 164.0 1755.550781 160.0 1756.292969 192.0 1762.253418 188.0 1764.501709 168.0 1768.818237 200.0 1770.693726 184.0 1799.485962 148.0 1804.36084 228.0 1809.047485 184.0 1809.826416 144.0 1810.402222 224.0 1826.017578 180.0 1826.170654 192.0 1829.038086 240.0 1830.09375 168.0 1839.684814 164.0 1843.075439 252.0 1843.739624 188.0 1844.5625 156.0 1846.187012 148.0 1850.054321 172.0 1853.934326 156.0 1854.028687 148.0 1854.73999 148.0 1861.122681 216.0 1861.569214 172.0 1863.312866 156.0 1875.601318 156.0 1886.598755 240.0 1897.073486 144.0 1899.917847 152.0 1900.551147 152.0 1904.284058 164.0 1904.431641 152.0 1904.978882 156.0 1909.446533 172.0 1913.423096 188.0 1919.853516 196.0 1931.548218 148.0 1933.359375 204.0 1934.943604 196.0 1937.746216 224.0 1940.340332 216.0 1941.910034 152.0 1943.15564 140.0 1945.288208 144.0 1945.674438 140.0 1946.561157 156.0 1948.774658 180.0 1953.064697 168.0 1954.076294 148.0 1960.583496 164.0 1977.407471 140.0 1979.549927 224.0 1979.673828 176.0 1982.606079 148.0 1991.353638 216.0 1993.947998 208.0 1995.992554 156.0 1996.570557 192.0 1999.266113 148.0 2001.277832 184.0 2001.642944 268.0 2001.990234 148.0 END IONS BEGIN IONS PEPMASS=270.172 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=RIZATRIPTAN BENZOATE [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079264 SCANS=1014 45.274693 156.0 48.003754 188.0 49.156525 204.0 49.660164 144.0 49.734528 164.0 50.167782 152.0 51.149471 148.0 51.918152 152.0 59.129425 140.0 62.679794 140.0 63.045898 216.0 66.362846 168.0 67.749794 160.0 68.894791 184.0 70.144371 144.0 74.839432 144.0 75.011711 204.0 75.372414 220.0 79.794991 196.0 80.012039 140.0 83.072617 148.0 84.944244 172.0 87.787041 180.0 88.585114 168.0 88.645065 220.0 94.853371 196.0 97.509872 144.0 98.153603 144.0 100.0298 140.0 101.933815 168.0 102.898605 248.0 106.556541 164.0 107.173782 164.0 107.365486 248.0 109.61264 252.0 110.178062 196.0 110.581627 152.0 111.006905 220.0 113.509949 176.0 115.052498 288.0 116.912994 148.0 117.066971 156.0 118.068275 224.0 121.820549 168.0 124.922043 156.0 128.064285 128.0 130.065781 144.0 130.399719 156.0 130.79776 156.0 131.085571 276.0 132.080124 180.0 133.781296 252.0 138.087173 200.0 141.069778 304.0 142.063477 280.0 143.073792 1196.0 144.078415 332.0 144.73497 172.0 145.032043 208.0 145.077576 156.0 145.62468 164.0 147.228653 144.0 148.496811 156.0 149.750916 208.0 150.392151 196.0 150.939392 180.0 151.198685 208.0 152.896973 184.0 153.315628 264.0 153.443802 188.0 153.769409 168.0 153.939758 196.0 154.065552 292.0 155.896744 168.0 156.080536 6096.0 156.18515 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219.112488 144.0 223.208847 172.0 225.114334 1384.0 226.114944 792.0 240.683365 184.0 243.107117 224.0 268.152863 168.0 269.12796 164.0 269.434967 156.0 269.627747 168.0 270.127991 176.0 270.171387 3988.0 270.599243 168.0 271.175507 1144.0 272.170837 160.0 272.695374 152.0 272.895905 140.0 545.366272 144.0 1393.098511 172.0 1450.931152 152.0 1527.258911 184.0 1553.340332 240.0 1584.851685 232.0 1660.222412 172.0 1730.556396 156.0 1760.708252 156.0 1794.533569 192.0 1842.836426 196.0 1852.769287 168.0 1852.846436 140.0 1923.59668 264.0 1942.611938 140.0 1960.477905 184.0 1961.394531 164.0 1963.49292 148.0 1978.142334 144.0 1978.691162 176.0 1980.019409 176.0 1996.828735 212.0 END IONS BEGIN IONS PEPMASS=359.197 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=ITOPRIDE HCl [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=COc1ccc(cc1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079265 SCANS=1057 44.988564 236.0 47.618423 268.0 48.165237 148.0 49.611095 160.0 50.887905 196.0 52.724361 196.0 54.352463 188.0 55.137363 144.0 59.068233 216.0 59.709362 172.0 60.094467 164.0 60.817158 152.0 61.701969 164.0 62.43895 140.0 64.082085 176.0 64.793045 192.0 65.801437 148.0 66.047066 144.0 66.160339 164.0 68.191208 248.0 74.128319 144.0 75.434647 164.0 75.888222 144.0 77.763527 204.0 78.303276 140.0 78.410339 240.0 80.069031 148.0 81.404922 140.0 82.891327 156.0 84.159142 152.0 85.471535 188.0 86.493958 184.0 89.447037 144.0 90.898521 140.0 91.31646 220.0 91.583504 144.0 92.258423 180.0 92.738884 204.0 92.926811 176.0 93.266716 140.0 93.92717 152.0 93.99662 196.0 95.260887 272.0 96.285408 156.0 97.43129 160.0 97.588516 160.0 97.732101 148.0 98.043228 176.0 98.955811 160.0 99.657928 196.0 100.77169 204.0 102.066498 156.0 104.564873 148.0 105.07225 140.0 105.407104 168.0 105.468414 184.0 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325.643951 196.0 326.517303 164.0 326.600037 144.0 330.478088 180.0 332.090118 156.0 332.394836 184.0 332.863098 192.0 333.357117 160.0 334.153412 160.0 334.92514 184.0 337.797852 140.0 341.473114 172.0 344.23703 192.0 346.378418 168.0 346.923157 148.0 347.61673 152.0 349.463409 152.0 353.005524 160.0 354.069733 140.0 354.870758 156.0 355.628052 144.0 355.906555 140.0 356.061157 156.0 356.43985 148.0 356.519043 100.0 356.572296 228.0 356.770203 136.0 357.079865 144.0 357.156708 244.0 357.260193 236.0 357.365631 128.0 357.444427 128.0 357.564209 384.0 357.594086 100.0 357.695038 164.0 357.771973 140.0 357.861176 144.0 357.909302 128.0 357.992462 272.0 358.074921 108.0 358.238037 200.0 358.275604 188.0 358.337646 100.0 358.388641 316.0 358.425323 120.0 358.515625 124.0 358.546661 196.0 358.634125 144.0 358.685486 240.0 358.746765 208.0 358.820526 184.0 358.84906 196.0 358.90451 136.0 358.950409 216.0 359.005005 212.0 359.07016 304.0 359.19931 219836.0 359.349304 212.0 359.386566 112.0 359.55307 388.0 359.582245 228.0 359.631805 240.0 359.678986 200.0 359.716431 204.0 359.775269 428.0 359.818939 2232.0 359.876984 312.0 359.932404 172.0 359.988556 96.0 360.041504 124.0 360.084473 264.0 360.121216 284.0 360.155945 456.0 360.200806 53384.0 360.321777 224.0 360.381714 212.0 360.440796 188.0 360.486786 196.0 360.586121 188.0 360.702148 136.0 360.769562 108.0 360.912811 116.0 361.079376 256.0 361.151215 200.0 361.202606 8084.0 361.657745 192.0 361.713013 364.0 361.762146 96.0 361.810608 160.0 361.884613 112.0 361.998077 120.0 362.072479 140.0 362.135437 208.0 362.20755 528.0 362.2677 148.0 362.32486 192.0 362.375458 188.0 362.438538 204.0 362.483765 232.0 362.549103 116.0 362.575287 256.0 362.669067 360.0 362.755157 100.0 362.884338 124.0 362.94574 112.0 363.222595 112.0 363.282806 168.0 363.344452 172.0 363.435547 144.0 363.67749 100.0 363.743958 96.0 364.061249 148.0 364.518188 104.0 364.962463 120.0 366.071533 168.0 367.50473 160.0 375.287048 152.0 376.448486 156.0 383.221008 144.0 388.760162 116.0 426.845306 152.0 467.374756 156.0 542.599731 144.0 873.579468 152.0 1406.285889 188.0 1495.120117 176.0 1713.979492 152.0 1784.809082 152.0 1825.074219 172.0 1861.621216 140.0 1889.349243 144.0 1895.063354 212.0 1910.830078 152.0 1914.137573 236.0 1918.711792 164.0 1918.772827 156.0 1920.804688 196.0 1970.475464 168.0 END IONS BEGIN IONS PEPMASS=220.049 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=Cc1ncc([N+](=O)[O-])n1CC(O)CCl INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079266 SCANS=1078 45.705601 144.0 46.485287 180.0 46.75436 148.0 48.25782 160.0 48.275795 148.0 49.508804 204.0 50.190338 152.0 51.261986 240.0 51.813515 180.0 52.099003 176.0 53.299652 176.0 53.447968 208.0 54.677216 236.0 54.924744 176.0 55.359261 160.0 55.504478 180.0 56.760342 204.0 56.896553 184.0 57.388531 220.0 57.494122 192.0 57.864456 164.0 58.185867 172.0 59.386822 160.0 59.491165 216.0 60.287472 180.0 60.589195 188.0 62.040112 172.0 62.211105 168.0 63.072765 160.0 64.271812 196.0 64.921265 224.0 65.554642 172.0 65.615891 160.0 66.239677 168.0 66.275322 172.0 66.729782 160.0 66.985283 176.0 67.043938 292.0 67.29187 184.0 68.813866 192.0 69.227249 200.0 69.621933 212.0 69.666779 196.0 70.137695 172.0 70.723976 140.0 71.94606 192.0 72.550003 160.0 73.536583 192.0 74.145439 140.0 74.215721 216.0 74.572792 168.0 74.805 172.0 75.633553 188.0 75.67337 208.0 75.725319 216.0 75.857002 196.0 76.153717 220.0 76.280563 192.0 77.063049 160.0 77.412888 200.0 79.748772 164.0 80.664955 160.0 81.778847 208.0 82.05265 236.0 82.186119 160.0 82.381104 164.0 83.589127 180.0 83.603157 148.0 85.401611 168.0 85.576431 180.0 86.543922 176.0 86.851555 212.0 86.914627 188.0 87.148575 196.0 87.165298 240.0 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125.075584 156.0 125.458725 220.0 125.585831 224.0 125.65052 208.0 126.07029 144.0 126.316231 188.0 126.927643 140.0 127.545021 208.0 127.704659 168.0 127.866875 160.0 127.892609 248.0 127.955696 172.0 127.996857 188.0 128.046448 66888.0 128.137314 112.0 128.166153 176.0 128.205841 108.0 128.300964 236.0 128.416672 124.0 128.48616 176.0 128.588181 276.0 128.967285 228.0 129.048279 3148.0 129.115341 116.0 129.697006 152.0 129.843124 104.0 129.86911 116.0 129.946304 232.0 129.976791 120.0 130.053207 472.0 130.2146 100.0 131.052811 176.0 132.829147 168.0 136.564163 148.0 138.735779 160.0 138.969543 124.0 139.085281 448.0 139.585709 224.0 140.92688 204.0 142.744904 144.0 147.070114 296.0 147.301102 144.0 147.426743 216.0 147.569351 204.0 148.499222 172.0 148.909393 180.0 149.290955 188.0 150.594803 144.0 152.152191 140.0 153.44873 184.0 153.576965 140.0 154.394455 168.0 156.011078 144.0 158.677368 188.0 159.236938 172.0 160.076904 164.0 160.97966 148.0 161.189316 184.0 162.091293 552.0 164.310974 96.0 174.057785 592.0 174.470596 168.0 175.262802 204.0 175.96701 164.0 176.055603 204.0 176.98494 152.0 178.712845 184.0 180.909286 144.0 181.083344 164.0 182.062225 164.0 184.15213 156.0 186.696976 160.0 188.053711 148.0 188.460602 200.0 188.651917 144.0 189.557846 176.0 190.224304 188.0 191.750839 164.0 193.170059 180.0 194.830566 208.0 196.958786 172.0 199.953217 172.0 200.023575 184.0 200.919708 256.0 202.451675 156.0 202.766129 196.0 208.764252 156.0 210.559647 172.0 211.84967 156.0 216.747284 168.0 217.454025 148.0 217.641907 184.0 218.626633 156.0 219.115417 168.0 219.342331 148.0 219.451416 140.0 219.558334 108.0 219.614746 216.0 219.656342 228.0 219.794312 140.0 219.852325 168.0 219.912552 112.0 219.974014 136.0 220.050171 100112.0 220.120728 116.0 220.177307 284.0 220.414459 200.0 220.496155 108.0 220.534836 360.0 220.560181 164.0 220.586075 288.0 220.720795 96.0 221.051559 5672.0 221.934647 152.0 222.046021 28432.0 222.268433 120.0 222.390228 144.0 222.422302 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180.0 END IONS BEGIN IONS PEPMASS=269.165 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="Acetamide, 2-amino-N-(1-methyl-1,2-diphenylethyl)-, (+/-)- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(Cc1ccccc1)(NC(=O)CN)c2ccccc2 INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079267 SCANS=1125 45.060658 144.0 48.101696 220.0 49.042149 140.0 49.094528 164.0 49.188606 168.0 49.507385 220.0 49.550808 168.0 50.063499 140.0 51.010052 160.0 51.95686 176.0 52.239868 148.0 52.422966 188.0 52.657875 144.0 52.770592 196.0 52.921062 144.0 53.442127 156.0 53.468323 156.0 53.591427 200.0 54.063755 176.0 54.468414 152.0 54.842152 140.0 55.229 140.0 55.393307 204.0 55.476292 216.0 55.947216 168.0 55.96806 208.0 56.08873 152.0 56.514351 180.0 57.379463 188.0 57.752457 248.0 58.031097 180.0 59.209015 184.0 60.750401 152.0 61.014408 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176.0 421.209717 140.0 424.238495 312.0 425.178406 400.0 425.908112 148.0 426.195374 392.0 427.197021 1088.0 428.202637 372.0 429.20694 244.0 430.207062 148.0 432.198181 160.0 435.224884 168.0 436.242767 184.0 437.234558 204.0 437.844666 184.0 438.186218 160.0 439.189972 204.0 442.21167 140.0 442.827118 168.0 443.214386 136.0 444.143219 140.0 450.275543 144.0 451.223297 124.0 453.192841 216.0 453.218445 456.0 455.212402 432.0 456.221436 336.0 457.008026 196.0 457.234192 4988.0 457.300751 168.0 457.331635 164.0 457.41568 172.0 458.062927 148.0 458.236176 1864.0 459.244537 380.0 460.243927 124.0 460.485596 140.0 461.447052 152.0 462.210083 152.0 462.253571 140.0 462.987488 152.0 465.232574 156.0 466.206909 156.0 467.142212 336.0 467.217285 8940.0 467.387177 124.0 467.56723 116.0 468.109253 164.0 468.220978 3040.0 469.229248 1420.0 470.191864 244.0 470.234283 312.0 471.223053 116.0 472.21521 136.0 473.22937 124.0 474.201935 280.0 475.222076 216.0 476.226013 108.0 478.284698 188.0 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636.317505 220.0 637.329102 108.0 639.29425 136.0 640.999878 156.0 642.305664 160.0 643.291565 256.0 643.430969 156.0 644.293091 116.0 649.328369 108.0 650.325439 212.0 651.295227 224.0 654.284058 152.0 655.316345 168.0 655.895935 232.0 656.177734 152.0 656.295959 720.0 656.774902 140.0 657.294922 272.0 657.524963 152.0 657.876343 172.0 657.976257 176.0 658.104797 140.0 658.185608 140.0 658.311218 26156.0 658.442322 116.0 658.546448 116.0 658.725098 120.0 659.119934 104.0 659.315796 8744.0 659.476929 320.0 659.557678 140.0 660.117126 144.0 660.318237 2456.0 661.321533 212.0 661.691467 116.0 662.246094 200.0 662.33075 256.0 662.842285 156.0 664.37384 120.0 676.327148 116.0 677.322266 112.0 677.354187 288.0 680.29541 136.0 682.321899 216.0 683.255859 140.0 683.317078 164.0 695.300049 180.0 696.327148 1628.0 697.330078 992.0 698.350281 244.0 700.33136 112.0 735.357971 164.0 736.359131 304.0 737.358704 120.0 750.385803 128.0 750.438538 152.0 751.375 112.0 1006.878357 152.0 1177.015747 148.0 1334.783325 148.0 1365.998169 228.0 1379.936279 140.0 1472.2052 152.0 1492.626953 180.0 1508.516846 140.0 1562.782837 140.0 1602.123413 164.0 1603.748901 152.0 1605.781982 160.0 1615.92688 184.0 1644.026245 164.0 1673.344727 264.0 1759.062866 208.0 1771.665039 152.0 1787.44104 144.0 1806.559204 148.0 1855.65686 144.0 1857.620728 156.0 1902.842163 144.0 1905.899414 164.0 1947.368774 156.0 1971.181396 164.0 1994.676392 176.0 2003.014038 144.0 END IONS BEGIN IONS PEPMASS=779.402 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME=vinorelbine??tartrate [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC INCHI=N/A INCHIAUX=N/A PUBMED=N/A SUBMITUSER=negarg LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00000079271 SCANS=1157 54.641884 180.0 78.208168 164.0 97.456787 140.0 98.100342 248.0 106.064003 140.0 107.070755 156.0 110.101051 192.0 121.068199 176.0 121.088814 184.0 122.098396 1612.0 122.141449 160.0 123.102219 164.0 124.612991 156.0 136.112518 544.0 140.070587 184.0 144.081573 136.0 145.250198 144.0 151.389603 220.0 154.068146 168.0 155.650787 144.0 156.922226 176.0 160.074341 192.0 162.503387 212.0 164.099686 196.0 168.076263 208.0 169.210922 160.0 170.062668 148.0 171.067108 196.0 171.09314 160.0 180.10437 200.0 182.060577 304.0 188.107147 420.0 192.098984 376.0 194.405701 172.0 197.115173 164.0 199.098511 144.0 202.090225 172.0 203.088226 168.0 205.093826 144.0 206.109787 172.0 209.118042 152.0 212.130707 140.0 214.086197 2432.0 215.09021 176.0 216.111847 176.0 216.533371 140.0 217.107788 176.0 224.126602 476.0 234.102661 140.0 236.145294 140.0 239.151138 236.0 239.777115 228.0 240.101334 856.0 241.103287 272.0 243.09462 152.0 246.120239 176.0 246.798264 200.0 247.126831 152.0 248.128311 152.0 256.152771 164.0 257.128418 172.0 257.837402 140.0 263.15329 652.0 264.158508 168.0 265.16571 392.0 273.133362 256.0 274.125214 156.0 276.123199 100.0 277.130432 176.0 279.158539 164.0 281.137299 192.0 282.129303 152.0 285.135925 172.0 291.14743 1868.0 292.043335 168.0 292.154694 484.0 293.153992 236.0 294.1409 320.0 295.256104 188.0 297.133179 148.0 297.19101 140.0 304.173126 204.0 305.163757 200.0 306.146057 224.0 307.176941 256.0 311.15152 144.0 314.710999 172.0 317.166138 184.0 319.177063 248.0 320.191772 192.0 321.209412 164.0 322.094299 176.0 322.297913 184.0 323.173157 5416.0 324.179657 1116.0 325.179993 128.0 335.169098 140.0 337.183929 120.0 337.867218 192.0 347.177002 416.0 348.164734 168.0 348.186859 300.0 349.196838 168.0 357.160675 496.0 358.17099 156.0 359.16983 140.0 362.208862 164.0 363.186798 236.0 365.176605 144.0 367.182556 412.0 377.164368 140.0 379.203186 1968.0 379.245422 152.0 380.198181 136.0 381.210205 492.0 384.701385 152.0 384.866791 140.0 387.173889 156.0 389.18396 500.0 390.186035 256.0 392.203369 128.0 395.170319 340.0 395.223969 144.0 397.211609 308.0 398.217743 156.0 402.198517 168.0 404.144714 180.0 412.146179 260.0 413.150238 148.0 427.205597 372.0 428.199402 352.0 434.131683 96.0 440.200836 140.0 450.250061 116.0 451.253418 156.0 452.258453 148.0 455.190857 132.0 456.114075 140.0 457.232635 1596.0 458.238983 476.0 459.243011 380.0 466.243164 120.0 467.216797 1020.0 468.220795 404.0 469.234589 3808.0 470.234467 840.0 471.246124 264.0 473.313873 140.0 477.279785 184.0 478.229248 264.0 478.269623 324.0 479.259827 168.0 486.077026 144.0 488.305908 204.0 495.209473 420.0 496.206482 124.0 501.267578 112.0 510.277405 452.0 511.297821 120.0 512.28418 192.0 513.220276 156.0 522.251343 148.0 527.24054 988.0 528.242432 336.0 529.240723 228.0 530.277893 160.0 536.091431 144.0 536.276306 148.0 537.283325 184.0 538.222534 304.0 538.258911 120.0 538.300598 144.0 541.241028 104.0 544.282959 160.0 550.289978 140.0 556.286865 204.0 557.281799 224.0 560.295227 100.0 566.155396 160.0 566.261169 680.0 567.26709 572.0 568.271057 108.0 571.286255 152.0 576.311279 348.0 577.315308 204.0 582.265503 140.0 588.303223 1360.0 589.30304 656.0 590.323669 160.0 590.431091 120.0 596.46582 172.0 598.290283 3356.0 599.293762 1056.0 600.289551 712.0 600.39032 132.0 600.633911 140.0 601.299377 120.0 611.279968 184.0 616.298096 280.0 617.310242 204.0 617.347534 256.0 621.286072 132.0 624.275208 172.0 625.275146 164.0 626.28949 1436.0 627.291321 428.0 628.281494 196.0 636.301086 484.0 637.315125 452.0 638.31189 148.0 642.270325 168.0 646.301697 140.0 646.357361 148.0 648.325562 532.0 649.333069 388.0 650.328125 396.0 656.292053 104.0 658.309753 2712.0 658.458801 128.0 659.313965 1636.0 659.682556 168.0 660.316589 588.0 661.29718 96.0 670.30719 132.0 671.322083 236.0 686.345215 104.0 687.360046 268.0 696.329834 608.0 697.334595 308.0 698.28418 160.0 702.329163 140.0 704.393005 144.0 714.628906 132.0 718.365295 120.0 719.37146 244.0 736.005737 160.0 747.345764 120.0 760.284546 212.0 760.377869 180.0 775.345276 100.0 776.380432 112.0 776.759521 144.0 777.383911 1316.0 778.387512 844.0 778.679993 172.0 779.268311 136.0 779.399292 11640.0 779.650757 140.0 779.710876 152.0 780.227112 176.0 780.404053 5648.0 780.546936 140.0 780.796814 144.0 781.275818 148.0 781.405396 1664.0 781.61676 100.0 782.402283 508.0 782.516846 212.0 783.31189 136.0 783.389343 108.0 784.229248 140.0 784.346741 96.0 784.611633 156.0 784.84259 132.0 785.424438 116.0 1133.868408 160.0 1512.964966 152.0 1634.976196 180.0 1762.136108 160.0 END IONS BEGIN IONS PEPMASS=472.208 CHARGE=1 MSLEVEL=2 SOURCE_INSTRUMENT=LC-ESI-qTof FILENAME=NCP003512_A2_B11_BD4_01_15728.mzXML SEQ=*..* IONMODE=Positive ORGANISM=GNPS-NIH-CLINICALCOLLECTION1 NAME="1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-Alpha,Alpha-dimethyl-5-(1-methylethyl)- [CAS]" [M+H] PI=Dorrestein DATACOLLECTOR=Garg_Neha SMILES=CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1 INCHI=N/A 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