BEGIN IONS TITLE=CCMSLIB00012728756 PEPMASS=215.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Metribuzin [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)c1c(=O)n(c(nn1)SC)N INCHI=InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 INCHIAUX=FOXFZRUHNHCZPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728756 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728756 SCANS=1509 41.038586 70972.976562 41.472538 9345.875977 42.033817 200052.625 43.029064 108162.859375 44.979328 48148.570312 46.774254 12560.451172 46.776363 12257.845703 46.994987 262518.40625 49.010643 950829.1875 49.012848 16600.648438 52.918396 9906.074219 53.772785 14254.15625 55.054161 11297.456055 56.049381 12210.964844 57.069859 588554.25 58.039948 563734.4375 58.042747 6714.311035 58.065365 16059.291016 58.994957 14784.355469 59.990253 70581.171875 60.998135 19304.685547 61.010677 38432.503906 62.002232 15762.522461 62.005867 289309.0 62.050152 9312.717773 67.04158 12106.206055 67.054138 14672.705078 68.049507 21556.910156 69.008354 64512.941406 69.069878 159569.046875 70.03997 16555.013672 70.065231 16029.173828 74.005905 324129.34375 74.989861 13072.275391 75.013916 13600.074219 76.021561 163030.171875 79.054192 43660.386719 82.065132 244720.15625 83.024055 43042.929688 84.019249 26706.058594 84.080788 1215180.75 86.096443 17506.013672 86.990051 32633.679688 87.001144 186783.15625 88.008858 42055.367188 89.010345 13319.8125 89.016823 567407.625 89.023399 18432.197266 89.041939 108665.09375 94.065231 36842.8125 95.049294 11929.661133 95.072922 14618.648438 97.064827 409398.75 97.076241 29295.802734 98.059082 12810.15625 99.091743 133148.828125 103.057846 10969.566406 104.027779 169991.609375 105.06797 9596.560547 106.983902 10166.241211 108.068344 49712.773438 109.076073 45415.25 110.06015 107247.875 110.084023 12174.951172 111.067696 37666.8125 111.091255 10892.792969 112.075806 46649.472656 114.037201 15113.414062 114.996147 468924.15625 115.044853 14496.245117 123.079079 28570.953125 124.087395 28538.296875 125.071091 24845.679688 125.082497 24700.9375 127.08667 52906.136719 129.047546 13183.225586 130.068634 99595.648438 131.027435 183101.9375 131.038757 590919.375 132.022995 31409.722656 136.050064 11370.334961 136.086624 15646.693359 139.086609 43964.515625 139.09816 21181.234375 140.040466 20529.804688 140.105774 59343.621094 143.063919 34021.777344 144.035919 13449.250977 145.044022 7375.330078 145.054428 404063.1875 150.066696 17124.896484 153.076813 40884.402344 153.089539 11556.472656 154.084717 10652.704102 154.097885 16801.292969 154.674881 11914.923828 155.051056 25882.759766 155.06398 67449.960938 156.059387 19060.740234 157.043167 59992.808594 159.033646 29894.132812 167.092941 46185.875 169.108231 15579.431641 171.058853 368606.84375 171.077271 13528.06543 171.082855 15080.869141 172.06424 19435.066406 172.078125 48372.003906 183.046021 55368.152344 184.054047 85698.21875 186.082397 389464.46875 187.062225 34231.558594 187.101364 4983261.0 187.131805 18606.080078 187.140961 34009.722656 188.104233 28003.675781 200.072937 43133.890625 208.436401 9478.697266 215.048904 21932.335938 215.058578 23546.320312 215.078201 65417.746094 215.096375 4401412.5 215.144592 26589.753906 216.098709 17452.529297 END IONS BEGIN IONS TITLE=CCMSLIB00012728757 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="2,6-Dimethylaniline" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1cccc(C)c1N INCHI=InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 INCHIAUX=UFFBMTHBGFGIHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728757 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728757 SCANS=1126 43.600903 8130.188477 44.012829 28824.089844 45.224438 9219.708984 52.62368 8345.206055 77.038269 95968.867188 79.05394 386889.5 95.048828 123476.835938 102.197731 10883.90332 103.05394 220100.140625 105.033249 90221.179688 105.044998 17339.158203 105.069595 2038884.75 105.076942 24075.730469 106.064865 30150.900391 107.072662 702576.25 120.080681 18629.207031 122.059982 9975.155273 122.096169 1106851.125 123.080208 80089.757812 END IONS BEGIN IONS TITLE=CCMSLIB00012728758 PEPMASS=367.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Benzyl-2-dimethylamino-1-(4-morpholinophenyl)-1-butanone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C INCHI=InChI=1S/C23H30N2O2/c1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25/h5-13H,4,14-18H2,1-3H3 INCHIAUX=UHFFVFAKEGKNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728758 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728758 SCANS=1577 43.688469 9194.419922 44.034752 23928.314453 44.036983 16851.814453 46.029144 8931.958984 46.065159 320111.15625 47.520451 19512.279297 47.52256 13138.117188 52.91769 17698.453125 52.920109 10808.34375 54.627048 8156.165039 64.095009 8452.394531 66.199974 9896.000977 70.065758 27865.861328 72.080757 13851.979492 86.096535 98777.453125 91.054657 43735.6875 97.25177 8655.638672 105.070061 19182.175781 113.863892 9283.643555 120.013985 8225.492188 131.08577 122793.984375 134.096664 15764.573242 146.096298 13528.176758 147.104675 35847.421875 148.112411 33043.6875 154.671768 22219.871094 158.135284 9442.5 159.080734 140060.28125 175.564468 14835.132812 176.0793 11026.193359 176.084793 11236.99707 176.107162 382226.59375 176.143646 8820398.0 176.179993 58368.800781 176.726486 14580.348633 177.147018 61080.980469 189.437698 17102.160156 190.045685 46261.871094 190.055206 33375.257812 190.086517 7076462.0 190.121033 141510.03125 190.139755 18255.667969 190.738815 9841.242188 191.089828 41991.777344 192.102646 22825.722656 202.122726 16401.425781 203.130707 131857.46875 204.138779 52238.671875 231.125641 129207.835938 252.138382 54301.0 261.158295 11535.296875 265.147156 46640.90625 266.152771 20437.201172 276.183533 140605.4375 278.153351 14635.96582 294.145844 14479.0 294.185577 1594492.5 295.188324 30565.691406 304.169067 26694.158203 322.18042 368849.40625 367.234985 22728.753906 END IONS BEGIN IONS TITLE=CCMSLIB00012728759 PEPMASS=183.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Benzophenone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H INCHIAUX=RWCCWEUUXYIKHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728759 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728759 SCANS=2409 48.237389 8753.129883 52.916489 10833.865234 52.919151 13382.904297 77.033516 17587.726562 77.038277 393145.3125 95.04882 504350.0 105.033211 7159678.0 105.04097 118149.03125 105.045891 125243.726562 105.04966 68654.789062 105.054436 27981.953125 105.301994 14211.78125 106.036621 15769.59668 183.080353 86085.734375 END IONS BEGIN IONS TITLE=CCMSLIB00012728760 PEPMASS=363.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="Bis(2,6-diisopropylphenyl)carbodiimide" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C INCHI=InChI=1S/C25H34N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)26-15-27-25-22(18(5)6)13-10-14-23(25)19(7)8/h9-14,16-19H,1-8H3 INCHIAUX=XLDBGFGREOMWSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728760 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728760 SCANS=3401 41.174156 8823.875977 44.339157 9443.945312 44.343647 9516.892578 46.530552 18703.357422 46.532757 17229.935547 52.918148 12289.758789 84.181793 9305.867188 85.404457 8412.780273 90.976494 23215.150391 94.064926 24692.099609 134.09613 17699.693359 136.112045 118568.015625 144.080627 101018.40625 145.088501 9530.235352 146.096344 447498.3125 148.112366 13623.774414 154.668381 22500.236328 160.113327 13761.299805 162.127777 41151.089844 170.096024 25851.722656 171.104401 37644.207031 174.128983 15842.805664 176.143433 290757.59375 178.158295 15935.915039 186.127853 5627568.5 186.166367 40043.078125 187.13147 39468.488281 188.143402 275860.65625 228.175797 15500.166016 256.204163 9407.924805 363.280914 180825.78125 363.327423 15623.165039 END IONS BEGIN IONS TITLE=CCMSLIB00012728761 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Bis(2-ethylhexyl) phthalate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728761 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728761 SCANS=3241 41.038395 96111.484375 43.054039 199028.0 44.858131 9451.550781 46.693169 8670.817383 52.918236 16885.152344 52.920719 12822.391602 57.069656 793902.875 57.072937 19576.134766 57.074532 15571.527344 62.456036 9753.147461 65.038658 19530.595703 66.994431 7633.245605 71.085258 704791.5 78.755241 9137.433594 80.335266 8625.685547 82.978249 9816.686523 92.993225 8481.108398 97.809174 9134.987305 112.552307 8972.025391 121.028023 30669.818359 149.023209 9672313.0 149.034378 108734.5625 149.044968 92132.515625 149.050888 75705.773438 149.067581 15051.806641 150.026581 55565.433594 154.673111 24622.869141 167.03392 195846.8125 239.582077 9897.173828 276.998108 10276.286133 279.307465 9117.248047 END IONS BEGIN IONS TITLE=CCMSLIB00012728762 PEPMASS=114.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Cyclohexanone oxime [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=ON=C1CCCCC1 INCHI=InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2 INCHIAUX=VEZUQRBDRNJBJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728762 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728762 SCANS=751 41.038387 238402.359375 42.033779 17220.060547 43.017654 18045.046875 43.054028 125428.78125 44.012882 503511.21875 44.049213 16200.261719 46.028603 21703.927734 46.257652 9856.52832 52.916855 9904.537109 55.017574 97447.6875 55.053978 188436.8125 59.591766 10486.710938 67.05397 107154.164062 68.049202 98709.84375 69.06958 738596.4375 69.074059 23099.939453 70.064842 47792.429688 71.048851 54428.574219 71.085197 41406.046875 72.080475 93834.390625 77.038498 24111.863281 77.840363 9032.828125 79.053947 1112041.0 79.061745 17670.521484 81.057167 20134.234375 83.421646 8488.006836 84.08062 28024.308594 85.064667 10433.052734 86.096169 100792.414062 94.064636 15149.199219 95.048836 15745.912109 96.08049 693860.375 96.087471 14931.300781 97.064507 231199.34375 114.09108 5012495.0 114.099503 70301.242188 114.105576 68925.726562 114.109451 43550.488281 END IONS BEGIN IONS TITLE=CCMSLIB00012728763 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="Diphenyl(2,4,6-trimethylbenzoyl)phosphine oxide" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1cc(C)cc(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H21O2P/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15H,1-3H3 INCHIAUX=VFHVQBAGLAREND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728763 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728763 SCANS=2746 41.195656 8452.131836 48.534908 8929.180664 51.054379 9160.726562 52.918972 20505.664062 53.665047 10254.310547 57.307495 10638.632812 61.395504 9261.173828 63.878868 8605.185547 65.316177 8218.930664 70.65638 8782.401367 91.054344 27785.671875 101.005493 10012.321289 116.498276 9850.779297 117.069572 10755.206055 119.086014 163407.4375 119.094086 13098.529297 147.06839 17720.009766 147.081161 1885738.375 148.084183 11433.863281 154.665909 20529.304688 197.293152 9186.885742 END IONS BEGIN IONS TITLE=CCMSLIB00012728764 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Methyl 2-benzoylbenzoate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COC(=O)c1ccccc1C(=O)c1ccccc1 INCHI=InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3 INCHIAUX=NQSMEZJWJJVYOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728764 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728764 SCANS=2233 47.186348 9787.689453 52.263454 20941.03125 52.266357 20326.021484 52.884506 8230.097656 66.577995 10026.709961 68.789833 9356.505859 75.804375 8379.209961 77.01358 8945.724609 98.146568 8870.033203 105.033783 28228.736328 128.619415 9251.350586 152.062225 108717.539062 153.055542 15449.164062 153.069717 485358.6875 153.081177 9435.025391 154.670334 16115.397461 181.064636 59780.625 209.012848 47564.738281 209.059464 8948628.0 209.09642 64309.757812 209.105774 73159.210938 209.119385 30317.324219 210.062393 45504.402344 END IONS BEGIN IONS TITLE=CCMSLIB00012728765 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="N,N-Diglycidyl-4-glycidyloxyaniline" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C(CN(CC2CO2)c2ccc(OCC3CO3)cc2)O1 INCHI=InChI=1S/C15H19NO4/c1-3-12(17-9-15-10-20-15)4-2-11(1)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=AHIPJALLQVEEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728765 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728765 SCANS=1712 41.038506 15791.754883 41.793358 8531.071289 42.033539 12143.293945 43.017731 14147.519531 43.054131 18652.404297 43.420052 9573.558594 45.033192 10888.066406 47.24633 8647.125 55.017792 16352.692383 55.053944 35342.601562 57.033237 89672.101562 62.699764 9277.366211 65.957993 9008.169922 67.053932 13524.143555 68.167267 9007.650391 69.894279 9362.600586 71.04866 15698.71875 77.038414 38172.699219 79.05397 36269.289062 81.069489 8690.710938 83.048904 47649.75 91.053978 153695.8125 92.048927 11040.314453 93.069542 27747.806641 94.064972 18085.146484 95.048904 41920.253906 103.053925 176199.890625 104.049416 26497.693359 105.069603 77969.171875 106.064995 28597.746094 107.049133 32445.214844 109.051926 21838.046875 110.059563 10992.881836 111.043808 12336.100586 115.054108 51737.621094 116.048683 11429.060547 117.057121 143157.1875 117.069527 59795.292969 118.056366 13778.663086 118.064888 208731.4375 119.048775 30979.984375 119.072777 20690.0 119.085464 22142.988281 120.044189 57748.816406 120.080498 79101.179688 121.051071 9724.503906 121.064644 35186.085938 122.059799 77806.210938 123.043488 19155.037109 128.061844 25320.011719 129.057175 58954.0 129.069672 64282.617188 130.064896 305748.84375 131.048843 51558.492188 131.072647 135354.671875 131.085251 31166.097656 132.044403 33528.234375 132.05719 29528.529297 132.080521 131059.71875 133.052017 103502.90625 133.064575 37175.402344 134.059891 130476.601562 134.096313 24368.886719 135.067566 36467.601562 136.075455 148643.609375 137.059662 47841.910156 141.069427 16229.694336 142.065155 14026.152344 143.072815 187439.3125 143.085648 15109.196289 144.080551 210208.5625 145.051926 117918.03125 145.064621 37642.136719 145.088486 55663.871094 146.059845 541582.5625 146.071503 10463.663086 146.096222 75203.070312 147.067627 97698.617188 147.080719 18757.09375 148.0755 329441.875 149.059769 42793.417969 149.083817 15877.213867 150.091019 23417.84375 154.064972 40045.402344 154.670532 17405.251953 155.072678 36490.078125 156.080612 155512.671875 157.0522 16238.458008 157.065643 19625.636719 157.088364 78258.109375 158.05986 142945.125 158.096191 149033.078125 159.067764 127226.351562 159.080994 16718.6875 160.0755 428002.53125 161.08313 62342.09375 162.091187 199025.359375 163.075409 21864.566406 163.099106 17602.640625 167.072159 22175.291016 168.080643 40099.585938 169.08902 28846.162109 170.059875 75267.578125 170.096405 47090.542969 171.067673 103639.367188 171.102753 13103.932617 172.075516 443195.90625 172.111847 37259.0 173.083328 175418.8125 174.074005 14840.461914 174.091202 384459.3125 175.098709 30175.888672 176.07045 902579.3125 176.084824 12052.922852 176.107162 34689.648438 177.065414 19202.369141 178.068085 11514.862305 178.086166 209926.390625 182.096481 23122.050781 183.067337 17876.730469 184.075485 152762.21875 184.111893 31228.380859 185.083328 98080.828125 186.091095 215626.03125 186.108231 7471.661621 187.099304 21861.613281 188.071259 14833.714844 188.107086 30457.466797 190.086319 157111.9375 191.093842 68781.546875 192.101761 857891.125 192.117004 14510.296875 192.122726 16256.463867 196.07576 27364.742188 197.083206 26283.787109 198.091263 103967.773438 199.098785 24652.871094 200.071823 11780.514648 200.106766 54110.394531 202.086197 373968.78125 203.094055 50285.597656 204.101791 1101821.375 204.124557 21234.822266 205.10907 40471.949219 206.117538 51645.816406 210.090775 17933.136719 212.106339 22822.455078 215.092789 10305.150391 216.101898 227574.828125 218.117798 135682.046875 220.096878 10184.875 221.104202 26378.5 222.112457 33314.148438 228.101501 59675.101562 230.11763 140245.453125 234.112503 287285.78125 248.12825 103958.882812 250.107391 25713.109375 260.128235 73029.203125 278.138702 58662.789062 END IONS BEGIN IONS TITLE=CCMSLIB00012728766 PEPMASS=214.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=N-butylbenzenesulfonamide [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNS(=O)(=O)c1ccccc1 INCHI=InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 INCHIAUX=IPRJXAGUEGOFGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728766 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728766 SCANS=2052 41.038361 127030.789062 41.107586 8564.470703 43.544952 9178.125977 50.01527 15801.174805 50.694714 8117.830566 51.022724 59066.753906 51.522083 8051.003418 52.917667 13145.251953 53.038551 19745.474609 56.041447 8867.241211 57.069633 596748.25 57.887901 12397.245117 65.307541 10915.635742 72.080498 207919.046875 76.03112 9406.762695 77.038307 6694470.0 77.043633 82191.976562 77.046379 132073.796875 77.048691 58851.132812 77.051994 18814.490234 78.041656 54572.4375 79.054298 23860.529297 79.979683 22505.0 94.041069 39168.15625 94.064919 47512.417969 94.819275 9999.939453 95.026749 11822.84375 95.04113 25022.701172 95.048912 7638463.0 95.055359 103365.460938 95.059868 109764.359375 95.06292 61026.605469 95.067886 69075.8125 96.052315 52410.597656 105.044579 1338831.25 105.051849 19299.220703 112.340828 9830.821289 141.000488 3625058.75 141.026123 16502.826172 142.003769 17191.669922 154.031204 14474.532227 158.027069 436753.40625 159.011047 13678.469727 182.747925 10250.520508 END IONS BEGIN IONS TITLE=CCMSLIB00012728767 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=o-Toluidine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1ccccc1N INCHI=InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 INCHIAUX=RNVCVTLRINQCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728767 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728767 SCANS=374 46.595081 8501.711914 49.609673 8235.360352 53.283195 8130.27002 53.727085 8910.791016 65.038261 76016.257812 73.884041 9342.638672 80.04911 35241.402344 91.053909 1447582.875 91.060333 25764.248047 91.063919 24622.324219 93.056992 823548.6875 93.063766 19639.242188 106.064865 18053.136719 108.044365 10789.489258 108.080498 1026509.3125 108.088264 8958.500977 108.089943 14094.496094 109.064522 93707.859375 111.903831 8340.673828 114.486954 10291.202148 END IONS BEGIN IONS TITLE=CCMSLIB00012728768 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Triglycidyl isocyanurate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1 INCHI=InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2 INCHIAUX=OUPZKGBUJRBPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728768 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728768 SCANS=928 41.347775 8739.132812 42.507725 8306.047852 44.013084 19529.951172 44.049366 46640.308594 48.239628 8845.791016 52.919163 9517.320312 54.033657 35644.242188 55.017639 40845.917969 56.013084 20538.154297 56.049458 21922.486328 57.033272 57165.019531 69.992165 33640.800781 70.028511 29635.375 70.68251 9933.419922 73.719505 8669.564453 74.05999 10745.731445 82.023476 20464.375 82.028519 412166.21875 87.018715 139964.46875 91.155487 8438.541992 99.018753 46974.339844 100.039085 27103.466797 113.034164 34772.824219 114.066032 1284367.875 114.074287 18112.316406 121.101006 14049.976562 125.034416 58611.886719 126.066025 41929.167969 130.024597 903986.625 130.034225 12561.868164 130.040863 16713.720703 139.049484 9646.045898 140.045135 15577.821289 143.044662 37669.234375 154.67038 19237.246094 156.040146 40471.671875 168.040146 29608.691406 186.050613 50216.023438 234.160172 17567.216797 242.07695 16777.644531 252.169479 21536.541016 262.155121 54661.503906 278.490814 9847.333008 280.16568 584555.75 298.176117 345543.65625 298.214386 20913.810547 END IONS BEGIN IONS TITLE=CCMSLIB00012728769 PEPMASS=284.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Tris(2-chloroethyl) phosphate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=P(OCCCl)(OCCCl)OCCCl INCHI=InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 INCHIAUX=HQUQLFOMPYWACS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728769 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728769 SCANS=1880 45.033268 32884.804688 52.918053 19433.164062 58.10899 9498.458984 58.112572 8640.734375 62.999313 2411849.0 63.003181 56814.480469 63.005173 54672.300781 63.00729 18734.335938 71.85923 9371.40625 80.71476 9236.547852 80.973495 13337.155273 84.119621 9310.467773 85.005707 8270.773438 96.0354 11337.208008 98.98391 2692534.5 98.990784 30813.162109 116.994461 11404.766602 124.99968 1159292.0 125.008659 13527.014648 149.252396 9220.171875 154.674484 11245.280273 160.976532 1056839.25 186.991959 25198.976562 213.85585 8434.705078 222.969223 164944.9375 240.143402 10103.470703 242.359772 10236.634766 245.016937 10417.732422 END IONS BEGIN IONS TITLE=CCMSLIB00012728770 PEPMASS=170.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Aminobiphenyl [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1ccccc1-c1ccccc1 INCHI=InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 INCHIAUX=TWBPWBPGNQWFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728770 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728770 SCANS=1902 40.398895 8462.217773 42.523121 11599.239258 42.524837 10761.249023 47.197029 8497.555664 52.917881 18742.615234 52.920372 8531.322266 65.038536 11944.732422 73.442947 10295.663086 88.47834 8849.082031 91.054237 13201.12207 92.049416 118608.773438 93.057281 103683.148438 104.04969 10117.62793 110.060089 55487.359375 114.681061 9345.006836 115.054443 23300.560547 128.062012 114109.242188 129.069778 51483.839844 141.069443 17992.914062 143.073456 20236.931641 143.085617 231140.0 152.062073 225300.546875 153.069855 1077685.75 154.065201 12448.610352 154.07811 20524.894531 155.073059 91546.15625 168.0811 22439.779297 169.064392 15804.501953 169.088593 204155.40625 170.062332 27489.595703 170.096359 4078349.25 171.081024 19293.455078 171.100052 15611.516602 END IONS BEGIN IONS TITLE=CCMSLIB00012728771 PEPMASS=280.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Methyl-4'-(methylthio)-2-morpholinopropiophenone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C(=O)c1ccc(SC)cc1)N1CCOCC1 INCHI=InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3 INCHIAUX=LWRBVKNFOYUCNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728771 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728771 SCANS=1685 41.267139 22800.724609 41.269196 17631.908203 42.033779 13494.860352 44.049408 31358.669922 44.840126 9330.969727 45.033474 9200.706055 52.917885 13069.164062 52.920391 15448.264648 59.049019 23451.847656 70.065002 242575.703125 86.059883 27406.216797 86.329124 10534.166992 88.0756 4551543.5 88.080933 76947.117188 88.085472 52591.640625 88.08828 42748.660156 106.202568 8545.680664 113.634918 11204.707031 114.091301 160487.15625 115.054222 20277.597656 117.069839 346654.46875 118.077888 20858.203125 125.042145 13848.932617 128.106979 2399231.5 128.129471 15928.389648 135.026321 25206.412109 137.031082 16106.743164 137.041946 162201.953125 145.064865 87710.015625 146.072601 754107.3125 150.049652 49430.472656 153.036911 39615.15625 154.668961 19861.847656 156.100616 11094.636719 164.550537 15765.1875 165.073257 10597208.0 165.105911 78819.382812 165.114761 21956.478516 165.598892 18462.703125 166.076477 36861.683594 167.052689 13531.371094 193.068268 467963.8125 210.550568 12719.958984 210.575241 10148.353516 280.136688 983382.25 280.173218 20379.494141 END IONS BEGIN IONS TITLE=CCMSLIB00012728772 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="3,4-Dimethylaniline" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1ccc(N)cc1C INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3 INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728772 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728772 SCANS=952 44.012829 31986.90625 49.581928 7789.918457 50.816216 8578.631836 65.785812 9741.741211 77.038322 102340.382812 79.053932 332703.5625 83.069221 8536.660156 95.042732 12436.3125 95.048866 125983.914062 103.05394 186590.0625 105.033287 85165.34375 105.044037 28154.498047 105.069603 1900838.5 105.077362 29960.730469 105.082077 24234.230469 106.064995 19089.304688 107.07267 700747.6875 110.523529 9291.904297 120.081161 10932.594727 122.058899 12127.441406 122.096161 1032719.25 123.080177 84606.5625 128.332947 11411.701172 END IONS BEGIN IONS TITLE=CCMSLIB00012728773 PEPMASS=423.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="4,4'-Methylenebis(N,N-diglycidylaniline)" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C(CN(CC2CO2)c2ccc(Cc3ccc(N(CC4CO4)CC4CO4)cc3)cc2)O1 INCHI=InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 INCHIAUX=FAUAZXVRLVIARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728773 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728773 SCANS=2330 41.038544 13613.402344 43.054245 13750.628906 44.927261 10596.142578 45.033417 13537.113281 52.916592 9663.856445 52.918995 17176.21875 54.527855 20078.613281 54.531017 14445.119141 55.054199 18588.679688 57.033424 41113.832031 71.049057 36694.636719 75.044167 10372.998047 83.049118 33254.011719 91.054268 48528.492188 101.059914 10825.727539 105.069901 376888.46875 106.065224 21772.251953 107.049286 11796.018555 115.05407 12567.467773 116.049576 45852.625 117.057159 12900.628906 117.069839 68046.882812 118.065208 424648.5 119.073067 39222.46875 119.085419 30092.814453 126.372475 11219.621094 130.065155 129758.039062 131.07283 47429.230469 131.083496 10956.583984 132.080841 474387.09375 133.088593 30903.693359 134.059326 13156.399414 135.080414 22549.509766 142.065582 15941.625977 143.07312 24217.806641 144.080811 334684.65625 145.088516 104600.96875 146.09642 189930.109375 147.10376 10044.634766 150.162079 9163.136719 154.667923 28386.892578 156.080841 49356.09375 157.088516 42144.378906 158.096451 105836.890625 160.075806 49559.773438 162.091446 273602.65625 170.096451 92792.203125 172.111465 12906.578125 174.091217 102798.804688 175.099091 84333.9375 176.106888 29307.837891 186.091385 55467.054688 187.098297 17872.042969 188.106964 432355.28125 199.029907 9262.317383 200.107254 58440.761719 204.102173 11431.324219 205.109756 30728.986328 217.32518 28217.40625 218.067917 50374.769531 218.077606 32449.041016 218.11763 8274801.0 218.157089 65734.101562 218.167206 63282.589844 218.179611 14931.229492 218.915329 30465.722656 219.091766 80103.695312 219.120956 134207.59375 221.107773 34099.34375 235.123047 79366.953125 236.127609 13384.142578 237.139435 17570.861328 247.123184 55142.976562 249.138168 28811.279297 251.154709 24981.669922 261.137085 19824.679688 263.154266 40445.78125 273.138611 12319.805664 275.155396 37449.667969 277.133087 26746.619141 279.149048 21304.65625 289.169556 14594.893555 291.147278 15989.480469 293.164764 71344.898438 305.163361 27645.650391 307.18045 43642.054688 319.180603 41637.957031 323.175659 68527.539062 337.19104 134955.96875 345.195953 10909.141602 349.190704 188249.609375 363.202942 21626.486328 365.938049 9792.723633 366.194183 25694.392578 367.203125 10254.172852 375.206665 19781.269531 379.201233 144027.5625 380.203949 9656.948242 393.216583 95135.171875 399.15451 9892.917969 405.217255 49926.507812 423.227509 123836.84375 424.23056 11426.430664 END IONS BEGIN IONS TITLE=CCMSLIB00012728774 PEPMASS=169.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=4-Methoxy-2-nitroaniline [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COc1ccc(N)c(N(=O)=O)c1 INCHI=InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3 INCHIAUX=QFMJFXFXQAFGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728774 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728774 SCANS=1338 41.038456 19562.027344 42.033604 17156.208984 43.017593 33346.902344 51.022785 14782.753906 52.018208 10509.860352 52.919014 10957.612305 53.025646 10864.945312 53.03849 17712.865234 54.033569 43659.25 54.814465 8888.548828 55.017654 21849.03125 64.017975 37063.804688 66.033607 46022.140625 66.588669 9323.976562 67.041412 91479.414062 68.012955 21825.910156 68.049179 154448.484375 69.03318 27966.251953 70.028587 11645.331055 71.048782 12540.669922 72.044212 13917.919922 77.025566 28402.361328 78.033546 106551.296875 79.041603 23576.880859 79.05349 10671.458984 80.012787 86389.359375 80.049278 9917.291992 81.020622 15816.476562 81.069397 32325.316406 82.028419 54828.761719 91.028786 17681.164062 92.012856 16344.52832 92.036835 18375.904297 93.020538 36938.917969 93.044556 13167.638672 94.02832 19647.300781 95.012543 15648.999023 95.036377 123837.773438 95.049561 9668.65625 96.037613 14706.287109 96.044174 203073.765625 97.028183 20708.710938 103.028816 11521.5 104.036781 94782.132812 105.044579 46817.277344 106.028549 216425.328125 106.051865 20149.207031 107.036697 16514.978516 108.031723 18268.128906 108.044167 49394.601562 109.015785 19829.599609 109.06456 44622.5 118.015915 22920.117188 119.023735 10014.651367 121.052101 84918.101562 122.023651 46117.464844 122.059906 74785.984375 123.067467 9437.985352 123.080399 37315.632812 124.039268 19769.734375 126.054726 26038.195312 133.039871 21860.089844 134.047409 115968.078125 144.429428 9943.511719 151.050232 316737.0625 152.058121 25256.310547 END IONS BEGIN IONS TITLE=CCMSLIB00012728775 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Benzyl butyl phthalate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 INCHI=InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 INCHIAUX=IRIAEXORFWYRCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728775 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728775 SCANS=2723 41.038555 8740.683594 47.873096 9668.337891 52.918396 13348.87793 52.920872 9586.59375 57.069576 90661.59375 59.235607 9215.203125 65.038277 66855.328125 68.162643 9404.228516 89.038361 15774.791016 91.046448 33891.21875 91.053864 9907753.0 91.060295 191212.625 91.064018 164746.578125 91.067093 88142.804688 91.070885 34997.824219 92.057243 44421.222656 121.028168 18560.238281 138.067322 10895.170898 149.023056 3478633.0 149.034454 36285.820312 150.026688 12878.032227 154.67131 21113.828125 191.283783 9693.955078 200.642578 10553.389648 END IONS BEGIN IONS TITLE=CCMSLIB00012728776 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2h-chromen-2-one [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C1C=Cc2ccccc2O1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728776 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728776 SCANS=1219 56.091782 9320.823242 58.559292 8314.564453 65.038345 37703.84375 77.034042 14006.875977 77.038246 175562.28125 91.053856 3375608.25 91.060295 62539.722656 91.064026 57602.414062 91.067398 16917.033203 95.048798 285270.90625 102.046036 61651.976562 103.053864 6259026.0 103.061142 91560.890625 103.066383 98649.953125 103.069801 52102.914062 103.079651 14099.957031 103.313782 9874.452148 105.044289 42402.464844 119.048897 70935.710938 147.043793 4289772.5 147.055023 79671.304688 147.065186 51800.695312 147.070709 33841.117188 154.671478 13360.788086 END IONS BEGIN IONS TITLE=CCMSLIB00012728777 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dicyclohexyl Phthalate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1 INCHI=InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 INCHIAUX=VOWAEIGWURALJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728777 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728777 SCANS=2935 44.766361 8184.560059 47.565605 8657.851562 48.171913 8004.866211 52.916531 11579.597656 52.918995 10802.506836 55.053997 26620.119141 65.038765 15538.866211 83.085258 72036.070312 84.531204 9032.416016 103.059624 9477.335938 121.028557 21504.769531 148.574783 15088.201172 149.023132 10598982.0 149.034821 137362.984375 149.0448 100631.664062 149.050797 84466.6875 149.473953 19129.601562 150.026611 70161.9375 154.676086 12687.117188 163.038635 10847.899414 167.033722 527468.0 169.177734 10018.186523 191.71225 10695.119141 210.362152 9433.327148 END IONS BEGIN IONS TITLE=CCMSLIB00012728778 PEPMASS=179.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Diethyltoluenediamine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCc1cc(c(c(c1CC)N)N)C INCHI=InChI=1S/C11H18N2/c1-4-8-6-7(3)10(12)11(13)9(8)5-2/h6H,4-5,12-13H2,1-3H3 INCHIAUX=NPECRXRQVYMQGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728778 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728778 SCANS=829 40.268505 8363.310547 52.450268 8891.505859 54.439579 10560.921875 60.948124 8856.069336 64.261154 9768.738281 73.17524 9426.46875 88.720139 8754.050781 91.054428 13343.397461 105.033554 45906.144531 105.069817 53983.21875 106.06469 13246.536133 107.073189 14005.135742 107.085472 26209.996094 108.080643 16742.673828 115.054352 16789.912109 117.069855 69476.84375 119.072922 108469.070312 120.080582 61003.742188 121.088013 10678.453125 122.083649 68512.859375 123.091522 52899.105469 130.077698 45984.015625 132.080765 105989.53125 133.088593 1335614.25 133.098282 19338.75 134.096405 1579443.125 135.091599 170732.921875 145.101395 63852.9375 146.096924 15087.147461 147.104248 183822.515625 149.107422 18531.232422 150.115189 1129138.75 150.126114 13273.201172 151.122971 337752.625 155.216461 10190.006836 160.111969 45594.179688 161.120422 11650.852539 162.127777 2220559.25 163.122833 49133.289062 164.127274 162506.40625 177.138794 103978.320312 179.118179 18606.716797 179.124191 15074.037109 179.154343 1326673.625 END IONS BEGIN IONS TITLE=CCMSLIB00012728779 PEPMASS=387.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Trioctylphosphine oxide [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC INCHI=InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3 INCHIAUX=ZMBHCYHQLYEYDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728779 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728779 SCANS=3531 43.040359 179922.640625 43.042751 152263.328125 45.592289 8514.273438 49.447994 8667.826172 49.944603 8911.766602 52.918251 18522.300781 52.920712 11139.014648 85.693031 9608.644531 96.840073 19541.046875 96.847397 17565.865234 154.667755 21230.273438 270.330048 9257.981445 299.685455 10862.493164 387.258118 47524.152344 387.280151 31207.179688 387.374878 7621812.5 387.468445 49829.808594 387.492493 50940.511719 387.526123 25128.994141 388.37851 111804.71875 END IONS BEGIN IONS TITLE=CCMSLIB00012728780 PEPMASS=411.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Trixylyl phosphate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1cccc(OP(=O)(Oc2ccc(C)cc2C)Oc2cc(C)cc(C)c2)c1C INCHI=InChI=1S/C24H27O4P/c1-16-10-11-23(20(5)13-16)27-29(25,26-22-14-17(2)12-18(3)15-22)28-24-9-7-8-19(4)21(24)6/h7-15H,1-6H3 INCHIAUX=YFJYOZDIJVHPAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728780 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728780 SCANS=3261 43.088863 10545.675781 45.684555 49647.304688 45.68713 30182.871094 49.021057 8027.186523 52.918777 30618.035156 55.4772 9621.794922 58.7486 8436.860352 60.808804 8726.228516 76.80806 10345.393555 77.038605 15868.404297 79.054077 91293.617188 93.069794 10233.733398 95.049065 21626.662109 103.05397 65014.835938 105.069695 1061037.625 105.076782 19116.460938 106.072395 10428.113281 119.085518 50746.996094 121.064636 207425.109375 123.080292 331773.53125 133.075638 27805.205078 135.080246 18103.072266 143.084671 12574.010742 147.483932 7901.321289 154.670013 24926.304688 155.085251 14354.391602 165.069412 27965.0625 166.077454 11440.207031 167.025803 28129.605469 167.085342 165442.140625 169.100937 15574.101562 178.077942 22008.798828 179.085419 646457.1875 179.10408 17505.253906 180.092361 48768.042969 180.526733 10247.905273 181.100922 113977.265625 192.093155 76761.203125 193.101135 63408.800781 194.108841 2399323.5 195.112595 32558.435547 199.147522 13240.59375 201.031128 82452.65625 203.046677 306504.5625 207.116638 201232.796875 208.124283 20715.197266 209.132309 932197.75 210.103897 13454.585938 210.136978 17220.322266 215.00177 9744.637695 225.127243 86788.789062 227.1427 149691.625 271.087891 83255.59375 283.148987 42370.554688 289.098724 525881.0 289.135742 22242.447266 298.1716 141226.1875 305.094177 29577.535156 307.109039 70927.804688 313.196564 9946.716797 393.16153 16372.572266 411.171539 1739716.375 412.174347 40707.839844 END IONS BEGIN IONS TITLE=CCMSLIB00012728781 PEPMASS=341.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="1,1'-[Methylenebis(4,1-phenylene)]bis(2-hydroxy-2-methyl-1-propanone)" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1 INCHI=InChI=1S/C21H24O4/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25/h5-12,24-25H,13H2,1-4H3 INCHIAUX=PCKZAVNWRLEHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728781 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728781 SCANS=2205 52.918022 18021.439453 52.920532 11515.02832 55.209423 8644.498047 57.047256 9513.039062 59.048992 69620.195312 91.054077 43039.675781 110.083794 10633.708008 119.039124 10760.579102 119.04895 571731.125 119.058922 15087.618164 120.053406 8735.5 131.085327 493267.21875 138.481003 10005.09375 154.667099 17462.396484 159.080643 17620.365234 221.131989 9100.911133 225.500229 8661.232422 249.132919 23074.644531 249.163605 876767.1875 249.194229 17774.878906 250.167084 12475.633789 277.157745 14664.780273 281.194153 9299.765625 295.169037 364403.25 346.935394 11703.113281 END IONS BEGIN IONS TITLE=CCMSLIB00012728782 PEPMASS=199.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="2,2-Dimethyl-2,3-dihydroperimidine" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1(C)Nc2cccc3cccc(c23)N1 INCHI=InChI=1S/C13H14N2/c1-13(2)14-10-7-3-5-9-6-4-8-11(15-13)12(9)10/h3-8,14-15H,1-2H3 INCHIAUX=DETLTZYXZWIXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728782 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728782 SCANS=1674 46.924271 9231.341797 52.918362 16662.546875 56.049774 13471.363281 65.636375 8489.213867 115.054199 80700.703125 141.070374 18629.544922 142.064987 42392.703125 143.072845 430456.625 143.085693 21763.351562 154.666901 13566.895508 157.075836 16011.280273 158.083572 121363.8125 158.096741 93271.382812 159.091599 102112.664062 165.070038 56088.121094 167.072861 878626.8125 168.079742 9846.746094 172.112167 10459.147461 181.08847 130120.890625 182.096344 1165721.875 183.091492 56876.257812 184.095642 244489.65625 199.12294 1514830.875 200.125626 14196.631836 END IONS BEGIN IONS TITLE=CCMSLIB00012728783 PEPMASS=215.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="2,4-Dihydroxybenzophenone" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Oc1ccc(C(=O)c2ccccc2)c(O)c1 INCHI=InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H INCHIAUX=ZXDDPOHVAMWLBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728783 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728783 SCANS=2079 52.916012 10721.241211 72.946136 9970.243164 77.038345 57710.429688 81.033173 57735.621094 95.048828 70257.507812 105.033188 1583581.625 105.040833 17331.050781 105.04586 31102.800781 106.036507 13072.139648 109.027802 14615.011719 111.604065 9625.601562 127.038841 13373.930664 137.023071 5567753.0 137.042282 66157.4375 137.047363 49365.0 138.026428 39941.761719 141.031616 10436.708008 195.388 10406.550781 208.588196 9053.942383 215.070114 240110.921875 END IONS BEGIN IONS TITLE=CCMSLIB00012728784 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dapsone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728784 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728784 SCANS=838 41.089664 9630.324219 43.717949 7877.646973 46.531979 8574.077148 52.917835 14639.37207 65.038315 172203.046875 65.69136 9141.05957 77.140862 8413.697266 80.049355 16936.75 92.049255 3065044.75 92.055565 58800.75 92.059685 44142.816406 92.062927 15264.37793 93.057091 478287.96875 93.063545 10183.874023 108.04422 3901617.5 108.051682 43227.796875 108.05761 43368.679688 108.061195 31116.996094 108.066956 14037.563477 110.059845 266422.75 110.068787 14975.560547 120.055664 46642.777344 154.665894 10520.65332 156.011414 2167516.75 156.050446 10734.951172 157.706802 8891.628906 163.141327 9035.628906 170.348724 9453.922852 174.762421 9555.520508 249.06955 57191.964844 END IONS BEGIN IONS TITLE=CCMSLIB00012728785 PEPMASS=128.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=N-isopropylmethacrylamide [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)NC(=O)C(C)=C INCHI=InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) INCHIAUX=YQIGLEFUZMIVHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728785 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728785 SCANS=1038 41.038391 540623.9375 41.257374 7957.348145 43.054031 166636.9375 44.012928 59970.195312 45.718678 9606.579102 51.182339 8938.75293 58.064896 3365653.75 58.068256 81232.03125 58.070068 71094.320312 58.071743 29193.220703 59.108459 9085.96582 66.817551 8797.34375 68.049248 75282.117188 69.033226 532893.0 69.039848 13665.241211 75.64576 9982.022461 86.059753 2452225.25 86.065666 27351.484375 86.069252 41406.992188 87.160561 10089.581055 100.11174 47907.839844 106.949196 9649.245117 128.096954 11872.210938 128.106873 146577.09375 END IONS BEGIN IONS TITLE=CCMSLIB00012728786 PEPMASS=140.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=N-Vinylcaprolactam [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CN1CCCCCC1=O INCHI=InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 INCHIAUX=JWYVGKFDLWWQJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728786 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728786 SCANS=1418 41.038372 656593.0625 41.041428 14676.273438 42.033661 19692.40625 44.012875 28706.125 44.049255 382913.875 52.919338 16822.755859 53.038372 12604.395508 55.017586 333010.5625 55.053978 261740.640625 56.049225 455341.8125 58.064877 212630.515625 65.038101 17750.113281 67.053925 391005.8125 68.049339 26242.050781 69.033142 10379.296875 69.069565 2343203.0 69.073982 58166.933594 69.076241 47726.882812 69.07859 14291.201172 70.064835 201020.03125 72.044189 15284.609375 74.05983 13990.395508 77.038155 12927.645508 79.05394 180805.265625 80.048912 10727.582031 81.069534 38272.566406 82.064644 26781.931641 83.072563 21219.8125 83.085381 22166.523438 84.043854 10496.323242 84.080467 382892.0 84.22821 8958.402344 85.064758 11133.935547 89.416046 8889.109375 93.069603 49598.335938 94.064758 33035.789062 95.048798 53385.894531 95.085213 308102.78125 96.080452 193512.5625 97.064766 18516.058594 97.088013 22950.283203 98.096123 280316.5625 105.069443 17122.591797 110.096176 53165.648438 112.111809 2466656.25 112.119949 42840.828125 112.125984 31806.603516 122.096001 45446.082031 125.675003 10705.508789 140.106796 191732.609375 END IONS BEGIN IONS TITLE=CCMSLIB00012728787 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Quinoline [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1cccc2cccnc12 INCHI=InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H INCHIAUX=SMWDFEZZVXVKRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728787 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728787 SCANS=495 42.875854 9749.165039 47.833454 9105.481445 47.87077 9468.912109 52.919594 9799.230469 60.217731 10298.65625 70.422951 9232.697266 74.373917 8498.650391 77.038734 12129.202148 81.164963 9575.648438 84.044029 23388.849609 84.080315 13778.850586 103.0541 45464.476562 104.901711 9217.384766 128.049301 14667.795898 130.065048 5497349.5 130.074142 62164.609375 130.082687 50344.320312 130.087524 42250.421875 END IONS BEGIN IONS TITLE=CCMSLIB00012728788 PEPMASS=263.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="2,4,6-Tri-tert-butylphenol" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O INCHI=InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3 INCHIAUX=PFEFOYRSMXVNEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728788 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728788 SCANS=2488 43.054211 9654.041992 45.63393 8649.181641 45.801937 10107.387695 53.735115 8895.859375 55.054043 10082.598633 57.069523 34637.886719 59.031376 9300.517578 67.05394 63499.175781 68.967262 8461.75293 69.069809 19823.150391 79.05381 22472.132812 81.069565 104514.132812 83.085335 20428.564453 89.094513 8592.748047 91.053688 27013.515625 93.069542 39484.988281 95.085197 115140.921875 105.069641 27530.882812 106.843063 10175.429688 107.085449 38681.019531 109.100937 84734.921875 109.41465 9528.210938 119.085564 31711.361328 121.100769 38696.183594 123.116486 36877.824219 130.686432 8623.693359 133.100952 48801.277344 135.116333 24016.849609 137.132477 12909.75293 147.116165 37793.582031 149.131912 18953.654297 154.665161 11517.90625 154.678055 10245.822266 161.132233 32664.638672 163.148407 10676.657227 167.968872 9587.082031 175.147781 11827.976562 189.164246 10388.056641 245.226959 28406.734375 252.758133 12058.670898 END IONS BEGIN IONS TITLE=CCMSLIB00012728789 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="3,3'-Sulfonyldianiline" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1 INCHI=InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2 INCHIAUX=LJGHYPLBDBRCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728789 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728789 SCANS=602 41.541477 9626.337891 52.415508 8075.908691 52.918037 15880.431641 58.669453 8302.407227 65.038292 173757.625 80.049156 26818.513672 90.502426 9991.514648 91.654465 9061.758789 92.04921 2953864.75 92.055534 63858.246094 92.059563 39611.550781 92.063026 14535.639648 93.05706 429796.875 108.044159 3706503.0 108.05162 43590.199219 109.047302 8674.801758 110.059784 281361.5625 110.068733 10686.619141 120.055626 33897.183594 124.720688 9169.539062 126.389099 8882.177734 154.673294 15538.410156 156.011337 2140591.0 249.069733 60781.527344 END IONS BEGIN IONS TITLE=CCMSLIB00012728790 PEPMASS=287.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="4-Androsten-3,17-dione" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O INCHI=InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3 INCHIAUX=AEMFNILZOJDQLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728790 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728790 SCANS=1914 43.017662 15989.279297 43.601498 8646.060547 44.221001 9191.516602 52.915867 10081.920898 65.882217 9594.21582 69.06958 13693.702148 79.053741 30446.318359 81.069351 46648.027344 81.074005 8832.566406 83.048691 141976.953125 93.069519 29953.251953 95.085075 41315.648438 96.685699 8829.819336 97.064354 4539080.5 97.071922 76319.734375 97.075668 93123.765625 97.079063 39720.324219 98.068054 8953.161133 105.069572 35248.644531 106.079758 9303.683594 107.085098 43865.3125 109.064354 2919334.0 109.073196 31881.720703 109.077911 51246.820312 109.100937 13080.577148 110.067841 12826.737305 119.085098 56176.824219 121.064575 18365.712891 121.10083 36763.097656 123.079979 217906.15625 131.085205 33747.339844 133.100723 78928.59375 135.080338 12144.303711 135.116318 18040.191406 137.095367 12405.015625 143.085602 21210.71875 145.10083 102613.890625 147.079956 13768.246094 147.116486 54359.261719 147.622681 9987.470703 154.666733 15009.358398 157.1008 22654.980469 159.11644 85890.640625 161.09552 18445.21875 161.132111 30061.042969 163.111237 13892.333008 169.101105 27027.458984 171.116608 37987.636719 173.132187 144569.671875 183.116074 32527.376953 185.131958 66194.226562 187.14769 57348.164062 191.141663 14307.772461 195.11702 19028.791016 199.147339 16706.714844 209.132126 27204.287109 211.147827 79520.53125 217.158447 15598.0625 225.161972 17253.021484 229.158813 35612.613281 241.19751 9685.09082 251.17897 56560.726562 256.855469 10961.996094 269.18988 72733.015625 287.2005 340571.1875 END IONS BEGIN IONS TITLE=CCMSLIB00012728791 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=4-Nitroaniline [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1ccc(N(=O)=O)cc1 INCHI=InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 INCHIAUX=TYMLOMAKGOJONV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728791 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728791 SCANS=733 44.450684 8939.542969 50.026543 8374.571289 52.918941 18431.117188 65.034798 13887.225586 65.038338 281324.75 67.159073 8949.614258 69.298759 8456.057617 73.586266 8196.303711 74.926697 10269.331055 92.04921 4125776.25 92.055679 89348.367188 92.059494 58775.511719 92.062531 38485.332031 93.044403 15769.181641 93.056992 51451.925781 96.478539 9390.320312 110.059776 412684.96875 120.05545 59631.058594 121.039536 29004.886719 121.715782 17922.876953 122.047226 13891365.0 122.056282 232892.84375 122.063141 163782.65625 122.067596 119258.40625 122.073898 50627.949219 122.079323 17464.490234 122.381142 19334.214844 128.089172 10399.938477 130.125336 9844.819336 139.039078 17342.419922 139.050018 225215.34375 END IONS BEGIN IONS TITLE=CCMSLIB00012728792 PEPMASS=273.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=6-Dehydronandrolone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CCC3C4CCC(=O)C=C4C=CC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-17,20H,3,5-9H2,1H3 INCHIAUX=HFLHHQWDPZNOPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728792 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728792 SCANS=1791 43.01778 8895.516602 52.918972 18682.460938 55.054192 11483.444336 63.889324 9321.481445 67.054131 77748.09375 68.29422 14577.105469 69.06974 24942.550781 71.661377 10668.71582 79.054214 90339.078125 81.069763 160161.09375 82.160042 10316.288086 83.049042 55838.671875 83.08548 11363.870117 91.054199 96262.359375 93.069801 496451.15625 93.075844 8280.228516 95.085442 503555.90625 97.064804 24070.121094 105.069832 99304.632812 107.049133 167996.4375 107.085487 330658.84375 109.064659 115077.789062 109.101135 167576.8125 111.080734 21601.525391 117.069839 65471.410156 118.6894 8447.086914 119.085518 217379.546875 121.064949 30246.400391 121.101028 92035.539062 123.08036 48110.34375 126.893753 9383.162109 129.069824 33601.042969 131.085541 103877.46875 133.064758 218841.34375 133.089401 16961.654297 133.10112 555735.375 135.068192 18729.919922 135.080399 904535.75 135.116837 147173.40625 135.135223 9918.94043 137.095718 30511.238281 141.069855 32558.234375 143.08551 103265.796875 145.06485 67316.140625 145.101166 238515.8125 147.080399 132540.46875 147.116852 107003.921875 149.0961 76530.234375 149.130569 8089.603516 151.111893 20570.427734 154.665054 13608.010742 155.085403 48980.628906 157.065613 13573.824219 157.101013 45560.84375 159.064789 15720.283203 159.080444 1142846.75 159.103195 18684.943359 159.116989 85462.25 161.095993 1315834.625 161.129715 12786.241211 163.074631 16698.728516 163.111465 40434.195312 164.08313 139866.734375 167.08609 16029.610352 169.101425 26693.785156 171.116776 41377.238281 173.096069 246837.328125 173.132401 38566.175781 175.111755 95581.570312 177.090958 127199.304688 177.12709 12176.286133 181.101135 45530.121094 183.116913 25769.363281 185.096191 51123.777344 185.132126 48138.914062 187.111649 31400.566406 195.11647 63140.078125 197.132324 95930.648438 199.111649 69966.09375 200.118088 13414.448242 201.127213 41879.398438 203.142838 14763.402344 209.131958 29449.220703 211.148041 30104.732422 213.126907 42510.65625 213.163376 46536.8125 215.142761 44012.722656 227.142639 21333.066406 227.18013 16206.381836 229.15889 14963.854492 237.163834 60963.355469 239.563141 11329.689453 255.143295 13319.289062 255.17424 569629.25 255.205399 14437.061523 273.184753 3381511.5 274.186798 15573.803711 END IONS BEGIN IONS TITLE=CCMSLIB00012728793 PEPMASS=449.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Betamethasone 17-propionate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3 INCHIAUX=ITYMTTQVNYAJAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728793 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728793 SCANS=2050 42.931274 8732.361328 49.894821 9887.519531 60.153343 8004.015137 92.457939 9922.37793 93.070168 12334.048828 93.85704 9031.083984 95.085258 29662.197266 103.589668 9455.408203 107.085266 51069.339844 109.10099 30962.707031 115.006386 9541.050781 119.085228 30838.769531 121.064735 20874.15625 121.100906 27085.636719 123.080086 56009.625 133.101852 22039.326172 135.080078 56096.984375 137.096207 11522.722656 145.09993 12548.900391 147.080261 100222.875 149.095764 17300.4375 153.0905 33066.566406 154.673248 25673.835938 159.079819 25222.0625 161.096054 27123.773438 165.090897 12711.500977 167.106461 24309.685547 171.080353 61731.875 173.096115 30029.837891 185.0961 49777.308594 185.137695 12406.782227 187.075394 34852.941406 203.109116 10839.148438 213.126129 12474.383789 221.0961 11008.80957 223.11142 28590.828125 225.127625 10912.255859 248.118164 10797.31543 263.142731 22188.404297 277.159576 15578.28125 278.16745 19139.263672 279.174561 99257.03125 289.159515 11364.273438 291.174652 19038.828125 415.872559 10605.575195 END IONS BEGIN IONS TITLE=CCMSLIB00012728794 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="m-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl)aniline" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C(CN(CC2CO2)c2cccc(OCC3CO3)c2)O1 INCHI=InChI=1S/C15H19NO4/c1-2-11(4-12(3-1)17-9-15-10-20-15)16(5-13-7-18-13)6-14-8-19-14/h1-4,13-15H,5-10H2 INCHIAUX=VAGOJLCWTUPBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728794 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728794 SCANS=1408 41.038509 12297.480469 41.639847 9475.505859 43.017685 11850.87207 43.054031 19910.357422 45.033417 16736.53125 46.276173 9557.34375 48.70615 9961.530273 51.023376 9889.616211 52.917961 13499.313477 55.017673 22491.875 55.053974 32252.800781 56.306713 8494.131836 57.033298 91514.4375 65.03833 14899.212891 66.677505 8979.298828 68.048927 8727.381836 71.048874 21219.751953 77.038368 32560.917969 79.054008 48380.148438 80.049377 10426.835938 81.070045 10444.310547 83.048927 50468.953125 91.048363 11507.935547 91.054054 171939.640625 93.057693 15034.457031 93.069672 41667.214844 94.065147 14051.283203 95.048897 50093.425781 100.299698 8996.923828 103.054024 215845.890625 104.049171 31311.958984 105.069672 56343.769531 106.065002 49420.832031 107.049065 36344.613281 109.052452 20842.216797 110.059982 16503.902344 111.043732 12089.474609 115.0541 49452.480469 116.049789 10601.088867 117.057045 159460.75 117.069595 59516.367188 118.056175 17179.097656 118.064987 219467.03125 119.048836 26102.496094 119.073143 13237.951172 119.085327 16511.671875 119.498863 10516.618164 120.04409 63029.222656 120.073746 9582.920898 120.080612 102356.367188 121.064369 42690.0625 122.059875 79218.710938 123.044128 22745.554688 128.049835 14590.298828 128.062042 30141.505859 129.057266 78034.867188 129.069687 66122.09375 130.064972 365209.1875 131.048996 60445.316406 131.072784 119069.65625 131.084488 15763.573242 132.044327 50833.46875 132.056641 36761.664062 132.080734 141709.71875 133.052063 128792.476562 133.06459 48408.011719 134.05986 163920.765625 134.096069 27423.658203 135.06778 48684.085938 136.075623 185238.234375 137.059555 43572.832031 141.069687 30755.373047 142.064987 31130.841797 143.072891 196251.5 144.056778 7719.106934 144.058716 7651.209961 144.080658 269029.28125 145.052124 159171.953125 145.065002 38059.867188 145.088501 58686.558594 146.046844 22035.337891 146.059937 635229.25 146.071487 15688.84668 146.096237 107129.414062 147.067719 89451.835938 147.080521 17002.724609 148.039276 10845.632812 148.075592 371570.9375 149.059738 59746.304688 149.083511 16799.484375 150.091599 28485.5 154.064911 44547.984375 154.670242 11199.185547 155.072754 47083.273438 156.080597 171734.078125 157.051956 11625.991211 157.065033 18503.619141 157.088379 59685.300781 158.059906 154239.296875 158.073395 19060.080078 158.096313 158850.53125 159.067841 129113.320312 159.080948 19877.078125 160.060303 11317.740234 160.075577 502153.71875 160.091324 24999.402344 161.083344 62690.195312 162.055832 12682.310547 162.077271 16172.782227 162.091293 258208.640625 163.07576 27013.90625 163.098862 14277.858398 164.071136 8508.905273 167.07196 18539.818359 168.08078 52905.40625 169.088348 28927.472656 170.060104 88651.101562 170.09642 48216.96875 170.262222 8915.371094 171.067612 122463.882812 172.075684 508574.8125 172.111771 33935.769531 173.083435 187731.96875 174.091263 424497.28125 175.099335 28374.355469 176.070572 981930.75 176.085495 9291.329102 176.089813 14795.424805 176.107224 50845.089844 178.086243 218358.5 182.059387 17449.203125 182.095825 13635.060547 183.067932 26837.666016 184.075729 174992.53125 184.112167 25148.388672 185.083374 111024.710938 186.091278 273996.625 187.098526 26790.074219 188.070374 20477.888672 188.106812 22988.800781 190.086273 191076.984375 191.094131 84284.4375 192.101837 910276.6875 192.122803 14655.016602 196.075256 16485.472656 196.110275 11742.735352 197.082687 29625.908203 198.091202 136177.109375 199.09906 26168.697266 200.072006 11494.459961 200.10672 50617.546875 202.086288 467594.65625 202.118912 14144.988281 203.09407 62982.351562 204.101959 1181855.375 205.108887 31121.109375 206.117752 56373.238281 210.090073 20669.015625 211.098358 11966.582031 212.10643 24330.859375 216.102081 246493.4375 217.108932 13203.242188 218.117691 151321.390625 220.096786 16492.4375 221.104797 46002.59375 222.112564 33156.777344 228.101822 68687.335938 229.110489 19632.728516 230.117889 162651.828125 234.112564 272518.1875 242.117859 19995.25 248.128189 110151.0625 250.107315 25527.847656 260.128357 77461.203125 267.053558 9913.21582 278.138702 60026.398438 END IONS BEGIN IONS TITLE=CCMSLIB00012728795 PEPMASS=370.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Solvent Yellow 124 [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1 INCHI=InChI=1S/C22H31N3O2/c1-5-25(15-16-26-19(4)27-17-18(2)3)22-13-11-21(12-14-22)24-23-20-9-7-6-8-10-20/h6-14,18-19H,5,15-17H2,1-4H3 INCHIAUX=BATVZJPOLFSGTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728795 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728795 SCANS=2669 41.038593 20302.203125 41.138 18807.091797 41.139626 10865.489258 45.033478 129676.265625 46.725086 7975.15625 47.2393 8334.614258 51.022961 20087.201172 52.916592 15222.160156 52.919067 17874.355469 57.069855 476855.1875 57.072639 7201.66748 70.230385 8636.861328 72.080849 12688.038086 77.038544 1997550.25 77.042435 40507.617188 77.046394 19330.433594 83.085648 20635.443359 85.798119 8773.366211 95.049164 2392797.25 95.063492 12819.607422 101.095833 14979.518555 105.044762 615000.3125 105.051346 10579.728516 105.272911 9517.742188 118.065102 20775.25 121.089081 14028.77832 132.080902 1581808.5 133.089066 11947.808594 134.096512 406023.46875 145.07608 32540.445312 146.096649 123573.773438 147.104355 2479274.5 148.110626 9669.013672 154.67247 19617.583984 157.527847 10438.256836 160.099609 242608.546875 177.102493 88969.351562 178.111938 12648.697266 193.86322 9066.816406 195.103104 13911.732422 199.528656 9152.908203 204.1241 12226.080078 210.103027 61252.640625 210.12326 12684.341797 222.127625 26870.666016 224.120087 22185.353516 224.142761 20615.919922 225.126877 12944.927734 226.134415 16069.058594 234.186981 11391.956055 239.141571 195180.109375 252.149704 3422058.25 253.152298 33413.136719 270.160309 1546136.5 271.162384 15601.806641 296.17572 79164.5625 370.194244 9765.365234 370.249207 529280.875 370.328064 13513.886719 END IONS BEGIN IONS TITLE=CCMSLIB00012728796 PEPMASS=453.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Tris(4-isopropylphenyl) phosphate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C27H33O4P/c1-19(2)22-7-13-25(14-8-22)29-32(28,30-26-15-9-23(10-16-26)20(3)4)31-27-17-11-24(12-18-27)21(5)6/h7-21H,1-6H3 INCHIAUX=ANVREEJNGJMLOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728796 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728796 SCANS=2822 40.315063 8425.533203 41.197765 7962.998535 45.033562 34742.128906 51.493778 9511.269531 52.917336 13869.241211 52.919781 12173.632812 69.437004 9073.793945 89.059982 116850.4375 90.063362 8971.032227 118.806107 8956.50293 133.086533 68760.929688 134.089844 15212.654297 135.386475 10199.0 151.148773 9099.201172 154.666138 27224.681641 239.15152 9754.079102 303.540009 9204.650391 327.080017 30885.458984 369.12735 50464.429688 401.001709 10073.425781 411.17038 13857.563477 END IONS BEGIN IONS TITLE=CCMSLIB00012728797 PEPMASS=213.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="2,4-Diaminoazobenzene" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1ccc(N=Nc2ccccc2)c(N)c1 INCHI=InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2 INCHIAUX=IWRVPXDHSLTIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728797 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728797 SCANS=972 50.015072 15382.486328 51.022758 63101.609375 52.917515 11986.519531 53.038548 16532.382812 53.276981 8926.552734 53.27961 16050.760742 62.845726 9585.882812 65.038345 10646.935547 75.043159 8887.276367 77.038292 3987572.0 77.04364 82101.984375 77.046242 77067.007812 77.04866 40033.691406 78.041656 21261.138672 80.049164 63470.839844 92.049294 42126.054688 93.057045 547089.0625 94.052284 934617.1875 94.05899 17115.240234 94.063606 34980.960938 95.048851 5381092.0 95.05571 99195.84375 95.059769 122319.210938 95.067299 26053.560547 96.052246 38324.515625 97.053009 12857.360352 104.037041 23237.662109 105.044502 1050743.0 105.05217 18968.46875 105.056801 10727.134766 107.060127 625889.6875 107.068527 14711.544922 108.067963 1103247.625 108.075874 16450.517578 109.075722 25150.181641 109.083458 10205.577148 111.751434 8427.211914 112.80619 8928.092773 120.045525 7974.013672 120.055496 464552.90625 120.063431 6929.78418 120.06572 17014.314453 121.04248 31905.167969 121.06321 8079431.0 121.072327 153286.421875 121.079033 88953.21875 121.083221 73775.046875 121.089554 30861.740234 122.070847 277543.1875 134.071075 22762.033203 141.069656 76590.734375 154.663757 10554.462891 167.072937 63484.546875 168.080429 101007.734375 169.075409 16416.632812 169.089783 18897.273438 184.09967 31938.539062 186.102768 20524.326172 196.086807 482976.90625 196.10379 6432.479004 197.094482 236603.9375 211.097641 13194.74707 213.113449 3136299.0 214.116272 37973.867188 END IONS BEGIN IONS TITLE=CCMSLIB00012728798 PEPMASS=139.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Nitroaniline [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Nc1ccccc1N(=O)=O INCHI=InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 INCHIAUX=DPJCXCZTLWNFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728798 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728798 SCANS=617 40.573067 8314.294922 44.70591 8790.688477 45.402798 9817.660156 56.69249 9257.260742 65.038734 270953.90625 65.042343 17460.691406 65.928101 9516.873047 80.049835 12298.182617 81.057503 10224.331055 89.936012 10550.801758 92.036453 34720.625 92.04364 35621.84375 92.049767 4200901.0 93.044983 13932.21582 93.057549 49346.144531 109.052963 11295.996094 110.060478 429235.15625 110.068741 13034.84375 111.022926 9531.724609 120.056152 73428.71875 121.040253 30612.800781 122.015289 27855.138672 122.021309 51014.691406 122.027267 135674.59375 122.032143 180901.59375 122.037895 162624.546875 122.048012 13929916.0 122.059235 92105.6875 122.383087 13730.357422 139.050919 214469.828125 END IONS BEGIN IONS TITLE=CCMSLIB00012728799 PEPMASS=253.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="3,4-Epoxycyclohexylmethyl" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2 INCHI=InChI=1S/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2 INCHIAUX=YXALYBMHAYZKAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728799 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728799 SCANS=1281 44.5784 8318.097656 48.873207 9525.889648 55.017654 24586.394531 55.054104 19712.896484 63.245911 8984.258789 67.053932 76153.96875 69.069572 37086.875 77.038315 23005.027344 79.053902 172576.90625 81.069534 267522.6875 83.08532 10565.151367 91.053879 62934.902344 93.063515 19013.90625 93.069572 364702.59375 95.048798 25867.671875 97.064491 65155.660156 107.048882 38997.730469 111.080116 173198.5625 125.059387 80501.070312 143.069931 17852.546875 154.670532 15530.305664 209.633163 8841.300781 229.23642 8998.567383 END IONS BEGIN IONS TITLE=CCMSLIB00012728800 PEPMASS=351.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Sudan Blue II [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O INCHI=InChI=1S/C22H26N2O2/c1-3-5-13-23-17-11-12-18(24-14-6-4-2)20-19(17)21(25)15-9-7-8-10-16(15)22(20)26/h7-12,23-24H,3-6,13-14H2,1-2H3 INCHIAUX=OCQDPIXQTSYZJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728800 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728800 SCANS=2324 40.301094 7528.543945 40.750294 9190.658203 49.194645 8872.664062 52.919357 26318.152344 62.76857 9212.750977 63.75581 9665.287109 70.06501 13476.137695 73.532211 12786.602539 73.536003 13914.709961 75.000267 9699.262695 95.066231 10075.546875 98.422195 9793.362305 108.667717 9026.262695 114.075607 8935.84082 137.148438 9409.936523 154.674286 20018.527344 208.075043 10897.834961 209.05928 15739.951172 224.069916 13245.523438 225.077911 126266.921875 226.083954 16040.852539 235.085785 13014.581055 236.067291 11335.572266 238.074478 25240.228516 239.083206 12824.385742 247.085861 12857.662109 249.08017 13360.416992 251.081177 2225987.5 252.085449 34312.265625 257.686768 9535.722656 262.123138 10857.84082 264.137451 15870.712891 265.108673 52111.632812 276.124908 21829.054688 277.103485 12976.214844 277.132782 50491.113281 278.117523 9886.777344 282.146088 25282.613281 293.127167 23675.121094 294.135986 4283106.0 294.212799 29107.40625 295.142487 192565.0 307.144043 42191.257812 308.146881 273787.6875 333.195831 57918.9375 351.206116 358869.875 END IONS BEGIN IONS TITLE=CCMSLIB00012728801 PEPMASS=272.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="4'-Chloro-2',5'-dimethoxyacetoacetanilide" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)CC(=O)Nc1cc(OC)c(Cl)cc1OC INCHI=InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) INCHIAUX=MOUVJGIRLPZEES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728801 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728801 SCANS=1149 42.762623 8845.888672 43.017658 261898.734375 47.048725 9360.853516 48.990166 9593.130859 59.048889 34048.320312 85.028214 77311.953125 108.712753 9299.790039 113.794518 9680.210938 123.067543 13115.075195 153.078552 26828.785156 154.666275 15952.235352 158.000168 13178.036133 158.03688 18348.095703 169.810333 9182.27832 172.015717 11752.855469 173.005783 13206.910156 173.023773 728339.3125 173.040787 23326.007812 186.031097 16527.755859 188.04715 1665757.75 199.002945 28784.189453 212.047333 178152.0 212.594299 10488.551758 214.026245 36331.679688 237.92305 10741.887695 248.248245 9365.12207 254.058167 24339.566406 END IONS BEGIN IONS TITLE=CCMSLIB00012728802 PEPMASS=279.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dibutyl phthalate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCOC(=O)c1ccccc1C(=O)OCCCC INCHI=InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 INCHIAUX=DOIRQSBPFJWKBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728802 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728802 SCANS=2129 41.038464 60127.535156 44.136948 11697.288086 52.918056 12734.87207 52.920635 9960.586914 57.069695 448339.6875 65.038727 19464.148438 77.017715 9539.700195 86.4711 8224.662109 93.033661 13062.117188 121.028313 89551.8125 121.038208 16784.664062 128.144394 10114.092773 129.788269 8713.664062 135.770035 9927.739258 148.573685 14350.361328 148.994904 62845.980469 149.023315 12202912.0 149.044998 85502.8125 149.05127 95057.3125 149.059418 38000.265625 149.475433 14764.302734 150.026535 52958.660156 154.668579 18116.779297 209.604553 9936.427734 213.047272 10818.71582 END IONS BEGIN IONS TITLE=CCMSLIB00012728803 PEPMASS=220.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=N-phenyl-1-naphthylamine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccccc1Nc1cccc2ccccc12 INCHI=InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H INCHIAUX=XQVWYOYUZDUNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728803 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728803 SCANS=1978 43.073952 10653.93457 52.917107 11939.511719 52.919518 12063.24707 54.661873 9623.944336 55.026466 9888.661133 55.029217 11762.533203 65.038376 101004.5 73.079369 9504.972656 82.988838 8882.188477 92.049255 2449126.25 92.055679 50727.058594 92.059692 42433.605469 92.062996 14041.978516 93.057495 25436.652344 104.049736 9938.118164 115.054054 461115.03125 115.063721 13503.677734 116.057068 12079.887695 117.069702 11607.405273 128.061951 943612.375 129.064438 11194.834961 142.065109 874912.6875 142.075958 16580.830078 142.083862 13613.788086 143.072861 508632.40625 145.02858 9825.916992 154.667358 10077.970703 178.076797 23082.257812 179.085846 9319.892578 193.100372 21026.152344 194.358719 9489.780273 203.085434 101348.726562 204.080856 47715.335938 205.088867 238910.75 218.096725 53883.011719 219.103806 82424.867188 220.112274 2158360.0 221.11557 37024.886719 END IONS BEGIN IONS TITLE=CCMSLIB00012728804 PEPMASS=319.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Phenolphthalein [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3C(=O)O2)cc1 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728804 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728804 SCANS=1156 40.314869 8708.398438 44.344727 8533.825195 45.383877 9888.664062 52.917721 20037.703125 52.920048 9636.711914 58.85939 9727.074219 59.721573 9465.027344 62.312286 8789.856445 65.633392 8525.139648 75.428291 9184.176758 105.032967 19172.041016 121.028671 11694.849609 133.250671 9357.757812 139.599823 8829.805664 154.668869 19838.527344 197.059814 50884.585938 212.015594 11183.232422 225.054596 1862412.625 226.058807 16905.947266 319.097717 32492.478516 END IONS BEGIN IONS TITLE=CCMSLIB00012728805 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Testosterone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 INCHIAUX=MUMGGOZAMZWBJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728805 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728805 SCANS=1608 41.038429 11466.430664 43.017654 25245.998047 52.917404 12186.757812 52.91993 13166.504883 55.017632 11833.144531 61.579292 8852.513672 67.054024 22041.673828 69.06958 21285.728516 69.890945 8703.607422 73.023064 9702.826172 79.053894 110875.59375 81.069519 160867.15625 81.627884 9318.676758 83.048775 259213.859375 91.053909 23022.914062 93.06955 131016.375 95.08522 153694.109375 97.064445 6090101.5 97.071838 111152.40625 97.075607 113655.171875 97.079071 66698.226562 97.083656 14121.077148 98.068115 14022.261719 99.08004 8863.34082 105.069633 93944.03125 107.085304 131773.328125 107.172729 8994.205078 109.064491 4846980.5 109.073166 62632.648438 109.077911 75998.71875 109.081841 50907.582031 109.092567 12315.004883 109.100861 51797.820312 110.068108 19997.021484 117.069756 12814.665039 118.075226 10524.336914 119.085312 95995.34375 121.064362 70894.398438 121.093292 9702.981445 121.100883 129824.0625 123.080162 369313.96875 123.116577 17085.603516 127.557999 9247.583008 131.085266 58158.363281 133.100922 80743.765625 135.080368 17412.882812 135.107483 8766.556641 135.116577 76918.84375 137.096039 25002.681641 143.085464 35216.414062 145.100967 128494.132812 145.559113 12063.973633 147.080475 19894.158203 147.116669 121197.015625 149.09584 34291.691406 149.132278 45937.292969 151.041275 10055.776367 151.110779 16855.119141 154.673309 16830.875 157.100922 75312.921875 159.116684 145596.5625 161.097092 20409.431641 161.132248 114090.953125 163.111618 63692.171875 163.14772 43503.207031 171.116776 74496.875 173.132263 67323.15625 175.111496 28111.224609 175.147949 115705.375 177.127289 79542.414062 183.116943 40646.703125 185.132416 45987.828125 187.148026 120831.429688 189.126633 34187.167969 189.163376 80367.03125 191.142914 9930.25 197.132462 88205.804688 199.148193 70780.84375 201.163788 72022.46875 205.159042 13087.491211 211.148285 29068.955078 213.163895 72786.6875 215.144119 23217.097656 217.158981 21089.798828 219.174423 14146.998047 225.163635 12068.380859 227.179718 25428.173828 229.195236 10058.131836 253.195328 241498.109375 271.206055 150920.59375 289.216644 530968.3125 END IONS BEGIN IONS TITLE=CCMSLIB00012728806 PEPMASS=428.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="Tris(1,3-dichloro-2-propyl)phosphate" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl INCHI=InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2 INCHIAUX=ASLWPAWFJZFCKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728806 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728806 SCANS=1869 47.675667 8212.479492 52.917431 18283.166016 52.91983 12928.996094 66.269157 9519.045898 74.995285 12656.445312 74.999374 176230.96875 98.983932 2772008.5 98.991081 34203.835938 98.995453 42802.542969 113.46283 7924.654297 126.043015 8713.142578 137.000076 15298.523438 154.664978 20983.566406 172.976166 14443.642578 208.953247 187366.40625 END IONS BEGIN IONS TITLE=CCMSLIB00012728807 PEPMASS=157.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="5,6-Dimethyl-2-thiouracil" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1c(nc(nc1O)S)C INCHI=InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10) INCHIAUX=MEAKRQUSGACTFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728807 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728807 SCANS=516 41.038418 123685.984375 41.575058 16507.814453 42.033653 441651.28125 43.017689 67186.625 43.02887 89367.179688 43.054012 134533.71875 44.012939 46368.234375 44.979179 24178.1875 48.080719 14129.830078 52.916603 17314.488281 52.91967 23811.423828 53.038368 1168078.125 53.041359 44487.019531 54.033688 55235.09375 55.028919 24857.511719 55.054008 2123541.0 55.057114 74457.382812 55.05862 41453.996094 56.049351 24560.433594 57.033161 43606.59375 58.994774 20934.052734 59.990021 3466162.0 59.993683 82307.1875 59.995453 67977.585938 64.898445 14043.048828 67.017921 18636.394531 68.045403 20751.035156 68.049248 318664.65625 69.00811 1059376.25 69.012436 16619.773438 69.920128 19107.542969 70.064896 5305985.0 70.069511 118225.265625 70.071693 105184.328125 70.07373 46870.480469 70.994751 68950.632812 71.790337 16668.939453 71.990013 1510202.125 71.994644 34283.558594 71.996857 26133.917969 73.010475 68213.203125 77.016556 70364.9375 78.033607 110663.109375 80.049232 89169.882812 81.033302 147638.0 81.044403 55441.082031 82.028687 20973.519531 83.990303 27559.611328 84.985245 15747.240234 85.010361 63979.21875 85.969322 2997458.75 85.975006 64540.238281 85.978264 29191.845703 87.026123 368314.5625 95.060196 57596.277344 96.044243 387292.875 97.076019 69735.625 97.820702 47832.625 98.005905 102274.945312 98.032318 22813.691406 98.059868 18260050.0 98.066719 370231.90625 98.071144 209412.125 98.074478 168211.4375 98.079056 69230.101562 98.300056 42901.9375 99.062965 41220.828125 101.01712 17276.652344 102.037064 132671.015625 112.021446 1904810.125 112.029121 20627.677734 114.037048 91034.398438 115.021141 1531593.375 115.029022 30375.152344 115.034698 23087.208984 123.044647 29596.263672 123.055199 1296169.375 123.063286 21050.962891 123.065933 34790.960938 124.039215 60732.8125 129.048141 103840.320312 130.03215 87088.890625 139.032547 920744.25 139.608765 49124.417969 139.976257 35353.582031 140.01651 21777726.0 140.041916 174857.484375 140.049438 62445.582031 140.426331 56557.761719 141.019241 73058.242188 141.065826 2532711.25 156.559204 67262.679688 157.012405 159428.78125 157.043152 26587070.0 157.066498 145376.109375 157.073578 193702.53125 157.082413 78450.296875 157.5298 57669.621094 158.046051 99186.078125 END IONS BEGIN IONS TITLE=CCMSLIB00012728808 PEPMASS=188.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Benzoguanamine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc(cc1)c2nc(nc(n2)N)N INCHI=InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14) INCHIAUX=GZVHEAJQGPRDLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728808 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728808 SCANS=1007 41.001328 9562.050781 42.021156 13160.408203 43.028793 2516274.5 43.031025 142505.484375 43.032028 78842.507812 43.033436 17774.599609 47.021629 33159.042969 47.024372 44446.75 50.015102 8805.009766 52.919441 12522.036133 60.672047 8428.172852 68.023987 455337.53125 68.028343 15227.041992 77.038658 15236.125 85.050499 5647721.5 85.056519 143929.84375 85.05954 119452.601562 85.062523 52189.144531 85.066315 15779.610352 85.246017 10981.707031 100.637222 8769.727539 103.78611 11728.605469 104.049194 6278801.5 104.056793 120945.507812 104.061707 96270.09375 104.065247 59314.324219 121.07576 478307.46875 121.086426 13849.351562 129.044434 14500.722656 146.071106 1199664.375 146.081802 20263.697266 154.105316 11641.582031 154.667938 14741.443359 187.086548 16466.185547 187.45433 29508.683594 188.031525 20670.142578 188.041275 34330.710938 188.09314 15699953.0 188.124176 106945.21875 188.132904 99431.882812 188.144196 32994.421875 188.156235 21809.251953 188.735153 30557.216797 END IONS BEGIN IONS TITLE=CCMSLIB00012728809 PEPMASS=150.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Benzyltrimethylammonium [M]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[N+](C)(C)Cc1ccccc1 INCHI=InChI=1S/C10H16N/c1-11(2,3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3/q+1 INCHIAUX=YOUGRGFIHBUKRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728809 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728809 SCANS=411 41.038563 12954.733398 41.321571 14912.920898 42.033657 26422.166016 45.207985 9099.087891 50.015141 27296.792969 51.023026 35822.496094 52.752003 9606.040039 52.919857 9446.09375 55.934147 10289.671875 58.064861 3967856.0 58.068382 109462.375 58.070038 94106.976562 58.07169 30215.789062 59.072662 14614.841797 63.022736 20047.392578 65.038383 134886.140625 73.62336 11965.209961 77.038147 13514.880859 81.195724 11639.231445 89.038605 32264.642578 90.04628 41711.890625 90.835281 17632.599609 90.842033 20531.091797 91.018143 16627.966797 91.054001 45997308.0 91.060265 870175.25 91.064262 738915.4375 91.067146 380795.1875 91.071121 179984.03125 91.074997 64507.867188 91.082863 30757.875 91.266861 22957.681641 91.273773 30598.138672 92.057495 30634.410156 150.127884 3361447.0 END IONS BEGIN IONS TITLE=CCMSLIB00012728810 PEPMASS=254.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Sulfamethoxazol [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N INCHI=InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) INCHIAUX=JLKIGFTWXXRPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728810 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728810 SCANS=1543 43.017841 18246.601562 44.04953 22099.109375 46.873085 9734.337891 52.437286 10596.848633 52.917721 12819.712891 52.92017 11480.291992 57.032368 10623.358398 65.038551 157909.125 72.044174 26374.486328 75.054977 10182.990234 77.85498 9892.287109 80.049423 53792.378906 92.049431 5286808.5 92.054977 78434.429688 92.062698 43175.335938 93.057243 1842212.0 93.062798 22711.083984 94.065079 204650.46875 99.055275 2092412.25 107.053528 6392.946289 107.06041 251788.015625 108.04438 5964718.0 108.050758 121947.164062 108.057755 43801.886719 108.060776 37831.992188 108.06765 55619.710938 108.324257 10499.214844 110.060066 409866.59375 110.068939 15583.321289 118.052017 10431.632812 119.060333 22853.513672 120.055695 122128.828125 121.076172 40530.597656 131.060593 58415.703125 132.068359 44142.386719 133.063766 22280.324219 133.0755 15518.061523 143.061569 9302.744141 145.076157 12418.374023 146.058212 11190.620117 146.07135 331549.09375 147.079178 1099514.0 148.087021 227090.75 154.533569 10144.231445 154.667816 15231.77832 155.981476 49057.703125 155.987305 31063.820312 156.011444 7613613.5 156.035324 47433.953125 156.041336 55596.035156 156.498566 16646.244141 159.054276 13020.408203 160.071304 19545.222656 160.087067 1465094.75 161.001617 97978.015625 161.070541 18766.009766 163.0867 13250.533203 172.086792 16925.207031 173.058258 28262.042969 174.021271 15711.369141 176.027924 80054.054688 188.081955 395016.90625 190.097534 73273.4375 194.038452 62945.828125 254.059769 158029.375 END IONS BEGIN IONS TITLE=CCMSLIB00012728811 PEPMASS=327.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Tris(1-chloro-2-propyl) phosphate [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl INCHI=InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 INCHIAUX=KVMPUXDNESXNOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728811 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728811 SCANS=2666 41.038322 38544.625 52.918324 18528.798828 64.978973 14551.445312 71.872124 11446.530273 77.014847 132911.96875 80.973518 37904.113281 81.981163 15792.123047 97.975929 12900.451172 98.73896 77044.390625 98.983772 30123644.0 98.991692 511540.125 98.995384 602188.5 98.998833 269793.375 99.003105 108248.054688 99.007782 50908.890625 99.016403 22156.001953 99.029015 11439.9375 99.229546 75428.898438 109.748596 10935.068359 116.994354 120779.96875 139.015244 61551.011719 154.664993 20977.220703 174.991852 1010119.1875 175.006866 13881.588867 195.996002 14506.829102 250.999573 10798.754883 END IONS BEGIN IONS TITLE=CCMSLIB00012728812 PEPMASS=120.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="1,2,3-Benzotriazole" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc2c(c1)[nH]nn2 INCHI=InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) INCHIAUX=QRUDEWIWKLJBPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728812 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728812 SCANS=849 40.222126 9461.449219 41.038368 13932.480469 43.017605 10047.491211 43.705303 9401.81543 50.156208 9130.763672 51.022907 16486.183594 52.018131 13767.991211 56.04916 12387.720703 63.022781 15517.328125 65.033745 28949.634766 65.038223 5630148.5 65.042267 199699.65625 65.044243 153461.109375 65.046318 43197.859375 65.048828 20820.414062 66.033455 21818.289062 83.048676 29501.125 90.03376 20953.855469 92.049103 3316779.75 92.055733 82461.101562 92.059288 59502.351562 92.062897 26463.150391 110.053604 8986.893555 110.059708 90656.117188 119.047379 17702.712891 119.725929 12911.854492 119.733917 18492.197266 120.044022 46550.164062 120.055252 18510534.0 120.064735 349283.5625 120.070641 269181.03125 120.07515 162463.046875 120.081253 63434.957031 120.087067 25704.130859 120.09285 16405.447266 120.386932 18923.152344 END IONS BEGIN IONS TITLE=CCMSLIB00012728813 PEPMASS=212.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="1,3-Diphenylguanidine" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc(cc1)NC(=N)Nc2ccccc2 INCHI=InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728813 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728813 SCANS=1071 40.688271 16370.820312 41.002934 12835.936523 41.175484 15799.834961 48.771484 32188.578125 48.773933 36701.632812 50.015259 51708.46875 51.01078 17191.019531 51.02317 68265.476562 52.91634 22167.787109 52.919552 15761.699219 53.027912 30736.488281 53.030853 46098.8125 57.127678 15018.3125 62.273773 18832.210938 65.03862 30899.613281 77.03434 13665.482422 77.038597 526226.0 77.043709 21153.929688 92.049171 1165089.875 93.057777 42008.414062 93.838783 25758.40625 94.064789 28054310.0 94.071579 643859.75 94.075439 539548.5625 94.078743 235828.21875 94.082832 107552.179688 94.29039 25683.583984 95.048744 743832.8125 105.044434 209463.84375 117.044052 44835.75 118.051796 39330.875 118.738663 41003.8125 119.048958 108427.476562 119.060051 40535100.0 119.06958 790990.1875 119.075157 621678.6875 119.079689 338083.28125 119.085892 164324.84375 119.091591 54966.601562 119.38298 29309.048828 154.674911 27761.681641 168.080963 51074.832031 170.095993 32416.935547 195.038666 25144.888672 195.091446 11575198.0 195.108612 111762.5625 195.1241 116936.484375 195.132874 88629.039062 212.118118 15732762.0 212.155212 181926.453125 212.16507 117538.859375 212.178635 47799.019531 213.119858 23084.802734 END IONS BEGIN IONS TITLE=CCMSLIB00012728814 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Acrylamido-2-methyl-1-propanesulfonic acid [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(CS(=O)(=O)O)NC(=O)C=C INCHI=InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12) INCHIAUX=XHZPRMZZQOIPDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728814 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728814 SCANS=425 49.544422 9621.746094 49.946949 9768.435547 50.98267 9430.1875 52.919384 13718.961914 55.017494 800224.5 55.022293 28249.527344 55.053886 227044.234375 72.044006 834099.5625 72.048683 24249.480469 72.050987 14733.583008 72.080414 116659.609375 73.064392 95969.234375 88.817177 8891.49707 91.053825 12690.817383 107.704201 11873.379883 136.042877 12865.503906 142.491379 11118.583984 154.053192 612946.6875 154.067841 19510.951172 154.672318 11895.625977 181.115784 10746.921875 196.97406 10194.991211 END IONS BEGIN IONS TITLE=CCMSLIB00012728815 PEPMASS=296.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Diclofenac [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728815 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728815 SCANS=2415 53.123363 9184.286133 78.897285 8403.400391 94.346085 9217.446289 100.928261 10163.498047 154.669067 16010.669922 172.45903 8673.25 214.041824 201113.65625 215.049515 792788.5 223.933533 8875.036133 250.018265 50663.441406 END IONS BEGIN IONS TITLE=CCMSLIB00012728816 PEPMASS=126.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Acetoguanamine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1nc(nc(n1)N)N INCHI=InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9) INCHIAUX=NJYZCEFQAIUHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728816 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728816 SCANS=109 42.033569 193571.34375 43.02879 1127980.0 43.031002 59072.859375 43.032032 35450.503906 51.250515 9472.986328 53.0383 11340.418945 59.060024 85447.757812 68.023964 145835.4375 68.897194 8268.71875 78.652473 8660.517578 80.049034 32007.601562 84.055199 470749.3125 84.430084 8831.801758 85.05043 1158590.5 85.05658 27792.634766 85.05941 26045.591797 96.638 10410.352539 98.059723 9039.660156 104.655296 9522.597656 108.0439 59692.164062 110.22699 8439.878906 126.011597 32565.154297 126.054672 36201.414062 126.077003 2638377.5 126.087051 47727.730469 126.093689 41368.980469 END IONS BEGIN IONS TITLE=CCMSLIB00012728817 PEPMASS=202.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Thiabendazole [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc2c(c1)[nH]c(n2)c3cscn3 INCHI=InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728817 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728817 SCANS=1221 43.756958 22384.691406 43.758766 15796.020508 50.509075 137711.078125 50.512093 167564.390625 51.36451 17330.138672 52.916939 15984.935547 52.91975 17001.798828 62.016029 14796.019531 63.341953 14765.645508 65.039139 44645.894531 67.750496 16390.708984 92.049339 146744.75 110.396599 15834.552734 111.002502 19606.873047 119.060165 16716.634766 131.060196 213641.328125 143.060242 132655.46875 154.671982 20872.041016 158.071182 178549.28125 169.064468 18360.875 170.071457 46060.496094 175.032272 6741829.5 175.046432 95260.148438 201.036224 48647.265625 201.338821 39828.128906 201.973022 49971.476562 201.998291 312137.3125 202.043243 57352096.0 202.077911 1510185.375 202.100433 157674.515625 202.11322 77878.476562 202.124481 37027.675781 202.751892 36616.203125 203.045822 50631.800781 END IONS BEGIN IONS TITLE=CCMSLIB00012728818 PEPMASS=332.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dichlofluanid [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)S(=O)(=O)N(c1ccccc1)SC(F)(Cl)Cl INCHI=InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 INCHIAUX=WURGXGVFSMYFCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728818 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728818 SCANS=3103 40.937744 8486.916992 43.550304 7512.946289 44.049366 11848.746094 51.02306 10362.770508 52.917442 16016.387695 52.919899 18916.880859 56.543869 8976.158203 70.039604 782208.5 70.046249 14811.017578 71.036758 43180.011719 71.042892 104712.289062 75.022926 16951.320312 87.204765 7634.57959 90.181068 9625.841797 91.053726 10871.046875 93.027199 10526.345703 93.464912 8736.12793 95.029243 15161.71582 96.032738 9686.297852 98.984207 12275.277344 101.038338 14595.175781 101.735649 10094.93457 103.733948 9205.262695 109.044853 22592.458984 110.017029 17694.285156 110.047791 12870.733398 115.01178 33375.125 119.049736 13536.15625 120.716354 12019.311523 121.044571 7673616.0 121.053619 99655.28125 121.060326 100607.765625 121.064713 71976.023438 121.088295 50591.394531 122.047874 4602608.5 122.057251 69466.054688 122.063782 49734.335938 122.06839 44853.792969 123.01342 2102774.25 123.023766 2101329.75 123.034416 65224.574219 123.045891 24563.466797 123.051376 83684.28125 124.027138 1037600.4375 124.03672 8953.022461 124.038795 16291.498047 124.054764 12376.092773 125.029694 11512.706055 125.986992 21271.4375 129.044495 61455.476562 130.048035 23952.091797 135.116394 18325.693359 140.991318 111370.460938 141.010483 10862.711914 141.994629 59178.253906 142.014023 12213.303711 143.00705 862862.125 143.017746 16164.37793 143.997452 15468.210938 144.010422 410836.0 154.667862 22335.486328 163.111603 17843.240234 188.980804 13104.355469 190.077545 15581.669922 191.081482 10998.34668 223.925064 11313.003906 223.949997 410451.96875 297.212463 9173.754883 332.081085 10264.999023 333.080963 42251.4375 END IONS BEGIN IONS TITLE=CCMSLIB00012728819 PEPMASS=445.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Difenacoum [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 INCHI=InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 INCHIAUX=FVQITOLOYMWVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728819 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728819 SCANS=4272 41.683357 23040.103516 42.768867 24512.960938 43.758919 27368.742188 44.770256 50337.574219 44.772545 51864.507812 44.802078 26307.271484 47.832447 24119.443359 52.918457 43275.917969 64.281227 70683.421875 64.285179 42643.261719 91.054329 767053.375 105.070015 102679.984375 107.049416 26978.451172 117.069977 588506.375 121.028778 93794.65625 129.070023 754057.8125 143.085495 44534.777344 154.674149 58327.507812 160.194824 24599.806641 163.023651 54511.785156 163.039169 1227748.875 163.052902 38624.433594 165.070114 1734176.25 167.085709 913174.875 171.080734 256252.890625 175.039215 8478012.0 178.078842 183396.09375 178.497528 28648.904297 179.028259 36754.394531 179.048904 148018.046875 179.05603 105538.773438 179.085739 23274160.0 179.114975 137639.78125 179.122849 186223.5 180.0896 45596.195312 187.039413 189684.859375 189.054932 4775248.0 193.101166 55896.042969 205.101471 96759.453125 251.071884 38825.261719 255.709137 28366.722656 256.124512 40889.324219 257.069031 150042.484375 257.132874 25873796.0 257.18222 143906.71875 257.196869 180491.890625 258.136932 98446.507812 271.147919 93450.96875 273.091858 101932.046875 283.148254 144847.125 291.102112 3234201.25 341.117676 226092.4375 353.117859 67186.734375 445.180573 335466.53125 END IONS BEGIN IONS TITLE=CCMSLIB00012728820 PEPMASS=258.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Myristamine oxide [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCCCCCCCCCCCC[N+](C)(C)[O-] INCHI=InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 INCHIAUX=ONHFWHCMZAJCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728820 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728820 SCANS=2949 41.038345 204873.953125 42.0336 222482.15625 43.041492 45658.308594 43.053947 101931.929688 44.049194 972067.5625 44.051498 37102.578125 45.057068 90061.632812 46.064842 163556.703125 51.080944 24609.521484 52.919853 26702.945312 55.053898 185996.265625 56.049152 22536.853516 57.069572 2237026.0 57.074474 66986.9375 57.956108 26166.417969 58.061024 274615.78125 58.064774 36865168.0 58.068287 1362418.0 58.069916 1106013.5 58.07172 295634.09375 58.073658 154126.28125 58.077732 44779.773438 58.173611 29759.808594 58.176918 24432.789062 62.05571 39885.996094 62.059677 5654133.0 62.063587 169311.03125 62.06546 161666.4375 64.567764 39156.925781 64.571289 41509.457031 69.069473 219183.0625 71.085152 1720358.125 71.090012 53563.824219 72.080627 34772.914062 83.085152 239932.46875 85.1008 1042288.5625 97.100769 103402.671875 100.111954 49250.140625 101.059204 27773.554688 114.127357 47412.917969 128.143356 21090.169922 130.122192 25056.433594 131.741577 22519.166016 142.158783 33743.96875 142.455383 20502.396484 145.864777 19004.091797 149.259308 24380.433594 154.668793 31936.888672 156.174759 26129.929688 226.253128 54798.496094 240.268463 2810869.5 240.290894 33226.648438 240.298111 27570.482422 250.553848 23826.222656 258.215302 77441.75 258.279053 13734005.0 258.302673 229729.5625 258.328217 89382.640625 258.343079 101602.960938 END IONS BEGIN IONS TITLE=CCMSLIB00012728821 PEPMASS=324.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Azamethiphos [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COP(=O)(OC)SCn1c2c(cc(cn2)Cl)oc1=O INCHI=InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 INCHIAUX=VNKBTWQZTQIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728821 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728821 SCANS=1431 42.004627 12693.979492 42.885292 12375.676758 45.747356 81703.609375 45.749969 117294.765625 49.248108 13200.611328 50.015289 16262.077148 52.919193 34330.480469 56.013611 12507.551758 60.283535 14314.50293 61.010345 46886.355469 64.018372 15225.214844 72.98455 42983.535156 76.018471 86007.84375 84.984314 27803.609375 94.02858 25631.533203 111.994736 1111685.375 112.002396 15945.18457 112.00412 29357.289062 114.010399 150091.15625 115.98967 98785.125 121.039757 17933.378906 124.981934 194909.9375 127.01545 131858.046875 127.9897 8017568.0 127.998886 100328.070312 128.011749 69726.710938 130.005325 3626985.25 130.014526 52176.519531 130.023041 46610.039062 138.603271 19096.632812 139.005753 17976996.0 139.015823 225112.03125 139.02536 179487.609375 139.030518 135307.21875 139.038467 66217.046875 142.99263 464633.59375 154.677032 19796.550781 154.992828 101897.46875 157.016647 73601.695312 170.978912 32124.822266 170.995773 633534.375 171.032486 32440.679688 182.386276 27922.953125 182.914825 23774.283203 182.946381 72863.664062 182.957077 241191.390625 182.965134 140544.71875 182.995773 37995188.0 183.026093 235126.96875 183.03363 252082.53125 183.045166 121002.507812 183.055679 55113.636719 183.607025 34238.597656 183.999374 41772.589844 201.006561 179816.40625 215.022171 222649.953125 235.005371 17058.269531 278.996948 29218.087891 310.953918 16642.544922 324.983398 19119.568359 END IONS BEGIN IONS TITLE=CCMSLIB00012728823 PEPMASS=205.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=6-Phenyl-2-thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc(cc1)c2cc(nc(n2)S)O INCHI=InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14) INCHIAUX=XEKNACRTWJHOCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728823 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728823 SCANS=1059 40.699528 12367.035156 43.017532 15384.594727 43.960888 9831.460938 44.012959 99216.132812 47.002655 31087.376953 47.005241 34457.875 48.362263 9383.050781 50.015018 10842.591797 51.023071 19233.462891 51.259048 37806.320312 51.262154 36351.992188 51.363354 11486.96875 52.918522 16868.126953 59.990055 685995.0 59.99361 15758.887695 63.023022 17164.912109 65.39325 10098.06543 68.012939 71087.320312 69.00811 305236.9375 74.15519 10464.988281 77.038834 50062.113281 84.974113 42918.667969 85.969292 3527264.0 85.975067 92912.921875 85.978455 52717.507812 89.038834 11474.470703 91.054039 224128.21875 95.048904 51482.332031 102.000755 34067.390625 102.047005 43148.359375 102.794777 25991.261719 102.995949 38625.25 103.053993 7925881.0 103.06163 158066.78125 103.066124 117332.617188 103.069855 76077.625 103.31469 23033.021484 104.049248 1659932.5 104.0569 45285.582031 105.033257 2545203.75 105.041245 40226.800781 105.045723 46455.394531 116.049454 58213.804688 117.057007 38355.183594 118.064934 247975.125 121.010437 181074.640625 128.049316 146985.546875 129.03334 549163.125 129.044281 17823.798828 135.026657 13544.888672 138.03656 15707.624023 140.500198 10252.826172 143.060135 29180.439453 145.622269 38893.0 146.00827 22333.205078 146.024933 31610.988281 146.032303 64296.648438 146.059845 12985668.0 146.071045 264800.40625 146.080475 134411.03125 146.086624 96075.929688 146.09491 33219.859375 146.499527 33647.570312 147.063004 32881.785156 150.03714 32041.464844 160.021423 80925.921875 162.037018 119741.695312 163.021103 484968.90625 163.032272 10062.72168 163.037033 17530.253906 169.080078 11123.347656 171.05513 976166.0625 171.068604 18260.353516 171.072418 26332.833984 178.032425 48974.425781 187.032532 295468.3125 187.377563 42058.839844 187.96553 30541.191406 187.975998 83347.992188 188.016281 14014308.0 188.031281 299756.0625 188.04657 120567.828125 188.055679 98995.476562 188.658203 34816.363281 189.019531 54909.570312 189.065659 748180.75 189.082932 12187.369141 204.035309 16099.15625 204.315613 38812.289062 204.984344 39090.667969 204.996857 83146.679688 205.042908 15109642.0 205.060471 266807.375 205.077713 141186.25 205.087479 96070.859375 205.77417 42668.703125 206.026825 16036.027344 206.045944 50013.167969 END IONS BEGIN IONS TITLE=CCMSLIB00012728824 PEPMASS=171.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=6-Propyl-2-thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCc1cc(=O)[nH]c(=S)[nH]1 INCHI=InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11) INCHIAUX=KNAHARQHSZJURB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728824 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728824 SCANS=763 41.025967 9692.134766 41.038437 207696.3125 41.968681 8958.088867 42.03368 62678.585938 42.763386 20409.638672 42.765625 27142.21875 43.017666 55246.785156 43.028961 27870.263672 43.054062 69060.523438 44.012917 105304.242188 44.04937 23883.71875 44.859921 8769.116211 52.917683 13041.526367 52.920261 10389.105469 53.001965 12420.993164 54.033714 19285.933594 54.833454 8540.492188 55.017654 49756.730469 55.041611 11070.613281 56.049278 60196.507812 57.069809 28452.242188 58.481976 9459.630859 58.645607 9955.507812 58.994766 44714.25 59.990021 1103597.125 59.993561 29747.751953 65.038368 132085.828125 67.017746 60396.703125 67.053978 1185861.5 67.058167 37140.210938 67.06015 23825.128906 68.013161 17924.042969 68.049263 63752.15625 69.008087 91660.734375 69.033272 35037.046875 69.04454 17940.667969 69.057175 12604.492188 69.065666 12656.397461 69.069641 261851.265625 70.025391 8848.779297 70.028503 103081.273438 70.056145 12567.617188 70.06488 1628448.25 70.069519 38088.425781 70.071701 33936.84375 71.048859 44670.429688 71.990135 25755.748047 77.016548 117958.867188 80.049263 14292.12793 81.033318 28040.005859 82.064911 85934.132812 83.0364 56293.65625 84.044167 20025.894531 84.080536 276483.5625 85.010406 122193.492188 85.969284 1294370.5 85.974968 33279.789062 85.978249 14847.914062 86.005661 224391.046875 87.026321 27438.259766 92.049232 100540.25 93.057098 134562.0 94.02887 15370.478516 94.064873 99748.375 95.048927 800926.8125 95.055183 12288.34082 95.06015 63999.710938 96.044083 79088.007812 96.051453 11451.254883 96.056694 140519.359375 97.051872 25856.585938 98.005653 76267.8125 99.026131 75673.585938 102.000305 12072.853516 109.010803 18277.226562 109.075844 78769.984375 110.005997 18685.865234 110.059891 200189.03125 111.091354 11541.007812 111.782951 19733.404297 111.985016 571405.5 111.994347 19632.582031 112.021324 48973.09375 112.075478 13768777.0 112.083405 300684.375 112.08934 173623.78125 112.093269 99488.890625 112.099136 39846.257812 112.104324 18878.71875 112.36927 19745.197266 113.078651 22900.103516 114.024017 29527.984375 116.052666 60067.054688 120.044228 98104.875 121.052505 24530.808594 124.992432 14170.212891 126.000389 21904.78125 126.037025 207529.359375 127.021202 21435.408203 128.05275 23590.892578 129.036697 635775.3125 129.04718 27812.279297 136.021667 43480.957031 137.070847 330950.0625 142.01947 151308.890625 143.027496 23312.949219 143.06369 164417.0 144.047348 36676.445312 153.04808 294233.25 153.561462 17364.615234 153.99437 31095.146484 154.002075 82017.6875 154.031982 13088181.0 154.054871 117958.445312 154.061005 89137.21875 154.070084 33477.421875 154.506058 17050.052734 155.036285 27222.816406 155.081406 239821.796875 170.50705 9959.329102 171.013901 27006.107422 171.023666 65662.882812 171.058594 10191212.0 171.085373 99398.421875 171.092667 71737.039062 171.612396 14650.078125 172.061646 14233.100586 END IONS BEGIN IONS TITLE=CCMSLIB00012728825 PEPMASS=143.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=6-Methyl-2-thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1cc(=O)[nH]c(=S)[nH]1 INCHI=InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) INCHIAUX=HWGBHCRJGXAGEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728825 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728825 SCANS=343 40.321049 10087.283203 41.026016 16837.296875 41.038437 100300.765625 41.501514 12565.12207 42.03368 2165760.0 42.035774 93063.664062 42.036766 57921.996094 43.017689 169947.15625 43.028969 23744.382812 44.012966 136671.828125 44.979286 18606.289062 52.919338 11798.930664 53.302925 10615.81543 56.049305 84737.117188 58.994839 25524.693359 59.551102 10953.954102 59.990063 2842384.0 59.993748 65837.992188 59.995514 60965.425781 67.017662 303564.125 68.012848 26811.441406 69.008148 190851.84375 70.995224 18590.84375 71.990173 128269.25 73.010506 29167.5625 77.016739 28910.277344 82.982346 13934.294922 83.060135 13720.042969 83.854088 13253.875 84.027992 10852.81543 84.044212 18094678.0 84.050163 351205.125 84.053253 323489.5 84.055855 142830.84375 84.059639 58652.734375 84.063118 25516.154297 84.069832 12790.205078 84.235298 16974.074219 84.974205 25941.210938 85.047653 17745.242188 85.96933 2976268.5 85.97506 72095.867188 85.978699 46050.378906 88.021362 98401.078125 98.005707 79720.148438 100.021362 49351.792969 101.005432 468760.90625 101.014084 10173.456055 101.016602 14721.668945 109.039536 238556.453125 110.024033 22893.949219 115.03241 39370.949219 116.016357 97128.046875 122.459938 10459.160156 125.016808 145778.640625 125.652336 13887.40332 125.960533 15542.480469 125.972687 24813.207031 125.97863 76275.09375 126.000725 14146696.0 126.009857 302407.40625 126.017273 157054.84375 126.022133 95496.921875 126.028893 42555.671875 126.350304 18598.171875 127.003853 14516.525391 127.05014 236000.171875 143.000565 53368.417969 143.027328 8822623.0 143.037781 177114.546875 143.047379 85135.820312 143.053085 58837.285156 143.45047 10133.666016 END IONS BEGIN IONS TITLE=CCMSLIB00012728826 PEPMASS=219.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=6-Benzyl-2-thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccc(cc1)Cc2cc(=O)[nH]c(=S)[nH]2 INCHI=InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15) INCHIAUX=PNXBXCRWXNESOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728826 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728826 SCANS=1123 40.017845 39740.4375 40.019775 45021.972656 42.874973 22717.939453 43.017769 222044.78125 44.012989 30761.199219 51.020489 18684.119141 51.023296 24196.511719 52.917511 26705.037109 52.921623 27116.765625 54.76292 60005.03125 54.766235 44561.464844 55.017731 91809.171875 59.986782 23127.765625 59.99017 715031.0625 59.993816 30605.029297 63.74017 19549.445312 77.01667 203576.484375 82.028778 49745.621094 89.039612 25355.554688 91.054131 2835812.5 91.059883 33952.410156 103.0541 33443.097656 105.069511 44394.316406 113.016815 88411.21875 114.001091 64680.691406 115.054192 10426190.0 115.068848 95570.625 115.072983 86375.875 115.360428 23573.558594 116.061958 821717.75 116.452065 23461.554688 117.057327 453137.40625 117.069771 1307397.125 117.078003 24433.162109 118.065033 3525582.25 118.073189 56681.832031 130.065125 324862.1875 131.049301 27100.777344 131.072906 451676.15625 132.057449 35011.464844 132.080704 5497289.5 132.089813 120272.046875 133.064789 97367.953125 133.084839 25248.160156 135.026306 32864.402344 136.075745 34062.0 140.049454 189216.875 142.06514 1582019.75 142.075562 32434.085938 143.049164 3056884.75 143.072922 1220491.5 143.083633 24372.251953 143.630814 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219.864349 41599.191406 220.061401 72266.234375 END IONS BEGIN IONS TITLE=CCMSLIB00012728827 PEPMASS=143.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=5-Methyl-2-thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cc1c[nH]c(=S)[nH]c1=O INCHI=InChI=1S/C5H6N2OS/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=ZLAQATDNGLKIEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728827 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728827 SCANS=346 40.030949 14963.068359 43.028797 11490.417969 43.971611 12726.946289 44.979214 80679.164062 52.918324 13895.991211 53.002491 25264.470703 54.031387 11167.854492 54.033691 136310.421875 55.945255 9743.634766 56.049294 3776699.5 56.052616 100692.125 56.05418 84772.054688 56.055775 40739.257812 57.987198 18029.275391 59.990059 3398714.75 59.993771 67865.257812 59.995522 74464.164062 59.997162 30257.035156 60.105495 11509.384766 69.974426 24514.720703 70.99482 455914.0 70.999619 18439.4375 71.990074 1324916.25 71.99469 31631.246094 71.996986 20299.662109 73.010529 57701.703125 81.039719 12030.922852 81.044556 234779.578125 83.060196 28430.613281 83.853378 20265.65625 84.044212 9511091.0 84.050125 150260.9375 84.053284 165848.609375 84.055977 89921.625 84.235901 29148.605469 85.047409 23979.755859 88.021324 113927.0 97.7649 16898.402344 98.005745 9080992.0 98.012642 183276.125 98.017105 123150.25 98.020454 82887.851562 98.247383 20969.708984 99.009285 15720.09668 101.005417 270222.34375 109.039528 541902.875 110.023674 68949.398438 116.016251 74653.148438 125.016869 511770.625 125.650459 60911.097656 125.948181 17786.804688 125.978752 99024.367188 126.00071 27407420.0 126.009636 522953.25 126.017311 276551.5625 126.022285 238950.203125 126.02861 72339.289062 126.035042 36020.976562 126.041168 20368.398438 126.3526 68254.914062 127.003761 60702.242188 127.050125 172681.453125 142.603821 29167.074219 143.027313 11243929.0 143.037613 212963.28125 143.04744 101178.484375 143.053635 94144.226562 143.452621 26894.373047 144.032166 14598.157227 END IONS BEGIN IONS TITLE=CCMSLIB00012728828 PEPMASS=129.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=4-Thiouracil [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1cnc(nc1S)O INCHI=InChI=1S/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8) INCHIAUX=OVONXEQGWXGFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728828 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728828 SCANS=288 42.033657 35576.15625 44.012959 9604.664062 52.018055 13674.523438 52.918858 16155.150391 56.979267 52708.257812 58.991577 18424.068359 58.994774 758666.1875 58.998493 22877.210938 59.986809 19316.710938 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276.150757 74619.882812 277.124817 41525.585938 277.158569 618731.9375 278.130249 21684.767578 279.137787 134189.546875 279.174072 36380.792969 284.120148 21675.177734 287.143585 66285.125 289.123566 10171.051758 289.158417 168678.46875 291.138702 35348.355469 293.153107 102775.140625 295.168915 104275.90625 297.164185 40401.984375 299.143219 47203.578125 302.129395 25865.349609 305.153351 74220.476562 307.168915 79192.6875 317.153656 75797.109375 323.1651 17964.113281 335.164642 83684.585938 337.160217 10925.973633 353.176788 21547.798828 355.173248 10631.501953 363.179871 10370.397461 373.176788 12931.765625 END IONS BEGIN IONS TITLE=CCMSLIB00012728830 PEPMASS=337.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Fluoxymesterone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" 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283.185211 229700.296875 299.200714 9886598.0 301.196716 1058827.625 317.168274 201867.34375 317.211243 5956984.0 319.207794 727145.4375 337.21756 37825472.0 337.311859 264953.78125 338.222809 103026.953125 END IONS BEGIN IONS TITLE=CCMSLIB00012728831 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="5beta-Androstan-3,17-dione" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C3CCC4=O)C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12?,14?,15?,16?,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-YFBVFJSESA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728831 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728831 SCANS=6717 42.475208 8965.938477 43.017742 25690.357422 48.690144 8111.0 52.917099 16559.921875 52.919632 19348.654297 55.833218 8561.441406 55.85984 9868.584961 62.453686 8748.344727 67.054047 20958.431641 69.069862 20642.791016 71.049019 21693.900391 75.589958 8102.828125 77.215996 10009.96875 79.054123 39535.757812 81.06974 131896.515625 83.048981 10214.558594 83.085487 28446.191406 85.064758 21515.287109 85.784996 9104.224609 90.976509 161970.890625 91.054459 29487.589844 93.069695 80028.429688 95.085434 132925.78125 97.064651 138290.796875 99.080223 10725.361328 105.069763 133407.90625 107.085442 188958.484375 109.064621 71020.625 109.101105 69708.960938 111.08036 18965.091797 117.069931 41906.585938 119.076515 13664.454102 119.085495 190595.96875 121.064995 16059.049805 121.101074 137966.421875 123.080383 128984.5625 123.117065 24906.986328 125.0961 14435.599609 129.070435 14619.12207 131.085495 193277.890625 133.101089 173826.515625 135.080338 15014.717773 135.116837 117648.226562 137.096039 61861.371094 141.070892 18105.880859 143.085464 73984.28125 145.101105 513532.0 145.112106 7547.80127 147.079437 12503.112305 147.116776 344511.8125 149.095306 20657.308594 149.132568 38635.503906 151.111511 43341.421875 154.677689 14638.586914 155.085648 52554.148438 157.101135 224782.515625 159.116867 315377.625 159.131882 10804.27832 161.096024 37028.839844 161.132401 192574.765625 163.11203 54608.28125 163.148499 11273.567383 169.087128 9984.574219 169.10141 44841.4375 171.116776 237456.25 173.132553 107370.3125 175.112122 47596.5625 175.148148 57199.84375 177.127213 37723.929688 183.116791 96919.085938 184.123474 10282.59375 185.132431 116180.203125 187.148071 32605.041016 189.127502 60705.449219 189.162857 13859.999023 197.132492 340289.5625 199.148422 25611.298828 201.12944 17022.617188 201.163788 260335.109375 211.148087 183003.421875 213.163864 1754160.5 214.167908 9057.753906 215.143021 58462.421875 219.173279 15550.347656 225.163345 37446.757812 227.179459 128030.492188 229.158966 21693.082031 229.195175 46868.007812 231.173965 26761.441406 243.174606 17781.964844 253.195267 639238.75 254.198914 9874.833984 269.018585 10127.935547 271.205872 720248.0 280.711639 11173.382812 289.216064 72713.398438 END IONS BEGIN IONS TITLE=CCMSLIB00012728832 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=20alpha-Dihydroprednisolone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2([C@@H](CO)O)O)CCC4=CC(=O)C=C[C@]34C)O INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 INCHIAUX=LCOVYWIXMAJCDS-LCGKLAOVSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728832 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728832 SCANS=1433 42.082619 9209.163086 43.017811 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249.158844 17467.119141 251.143112 42606.597656 253.156677 15051.569336 262.135651 21476.34375 263.142273 62764.3125 263.170929 12196.197266 265.1586 78783.078125 266.16629 44533.320312 267.174133 668119.25 267.200958 11190.058594 268.176392 19197.34375 276.150909 22373.277344 278.167847 13351.583008 279.174103 34270.578125 285.184357 21137.75 289.156799 12676.608398 291.174042 199153.359375 309.184448 65541.460938 327.19455 32120.203125 END IONS BEGIN IONS TITLE=CCMSLIB00012728833 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=20beta-Dihydroprednisolone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2([C@H](CO)O)O)CCC4=CC(=O)C=C[C@]34C)O 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121.101067 170467.640625 123.08046 53358.945312 131.08551 106369.382812 133.064789 30834.064453 133.101196 181916.609375 135.080444 432919.375 135.117203 23251.402344 143.085541 46080.320312 145.064865 23057.197266 145.101151 110693.257812 147.080444 1344629.0 147.116806 140603.40625 148.084122 11691.124023 149.095963 81835.210938 151.111603 18346.707031 153.091293 17609.019531 154.672226 19778.070312 155.085068 12318.485352 157.064804 109210.382812 157.101044 64863.191406 159.066376 18786.080078 159.080505 247660.84375 159.11673 135059.875 161.096024 161320.296875 163.074982 16857.507812 163.111908 26859.78125 169.100967 25479.818359 171.080475 2639789.25 171.116425 89428.273438 172.084244 26914.322266 173.096085 827261.25 173.132202 17679.070312 173.480026 10768.070312 175.111679 76111.90625 177.127899 14968.776367 183.080597 14426.935547 183.117157 44938.207031 185.0961 147080.0 187.111618 77233.78125 189.091644 12871.74707 189.127625 18224.132812 193.123154 13879.307617 195.079773 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285.18277 17834.767578 288.877899 9415.320312 291.174408 261907.625 291.211395 16167.441406 297.184631 10176.283203 309.184906 93955.789062 327.194733 48153.675781 345.205353 26114.472656 END IONS BEGIN IONS TITLE=CCMSLIB00012728834 PEPMASS=359.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Prednisone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=XOFYZVNMUHMLCC-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728834 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728834 SCANS=1338 41.038601 32118.845703 42.770943 16484.548828 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239.143234 1046275.3125 239.164734 23774.054688 240.111832 30294.271484 240.147949 19545.578125 241.122467 172382.8125 242.131012 23771.326172 243.116974 26071.6875 243.141068 28339.423828 244.126633 16294.430664 245.096481 47556.5625 245.132309 43084.84375 246.104095 135473.90625 247.112274 149462.296875 247.148148 61573.148438 248.11969 275987.46875 249.12764 755894.8125 249.159012 30896.691406 250.09819 26260.398438 250.134918 56679.347656 251.110611 29458.099609 251.14328 429982.8125 252.15062 101960.8125 253.0979 16651.875 253.122635 1048692.5 253.158417 431495.09375 253.182999 10927.820312 254.165024 18941.019531 255.138229 1109821.125 255.169495 38202.015625 257.132782 20461.726562 258.10321 35971.464844 259.112183 45724.769531 259.148743 45110.320312 260.119659 75079.273438 261.127716 581776.4375 262.135529 314888.8125 263.109344 63049.5 263.143463 1193367.25 264.116791 23707.34375 264.151001 552220.375 265.123505 129734.539062 265.158997 1761706.125 266.130157 18739.748047 266.161865 26315.455078 267.138245 1238641.5 267.174225 305716.03125 267.205597 26111.376953 268.14386 20702.228516 269.156708 22638.962891 272.119843 152235.6875 275.143402 309492.03125 276.116119 32601.767578 277.123535 102479.703125 277.159088 1073909.5 278.162872 26535.511719 279.138458 173755.921875 280.145874 55335.0625 281.119263 33666.570312 281.154144 388884.59375 282.161804 48151.644531 283.169617 128880.671875 287.143677 323026.1875 290.130646 86737.976562 292.146149 95960.515625 293.153839 373005.5625 295.135315 37662.65625 295.169739 745211.625 296.174072 25288.583984 297.148895 179418.1875 305.154236 407828.96875 311.164978 99015.523438 313.180573 293902.28125 313.217255 24109.347656 323.164612 363924.3125 341.175323 161059.53125 END IONS BEGIN IONS TITLE=CCMSLIB00012728835 PEPMASS=377.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=16alpha-hydroxyprednisolone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO INCHI=InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3 INCHIAUX=SEKYBDYVXDAYPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728835 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728835 SCANS=2037 52.919525 20099.435547 64.059418 8512.286133 78.739319 9234.731445 118.558624 9387.075195 123.837921 11874.113281 135.080414 47871.3125 154.663803 16010.845703 154.67569 13293.583008 165.620667 9229.207031 209.116943 16171.314453 227.015717 9548.71582 235.508606 9954.657227 289.357635 9412.706055 334.863586 9907.320312 END IONS BEGIN IONS TITLE=CCMSLIB00012728836 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Progesterone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728836 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728836 SCANS=1834 41.038609 400007.75 42.60865 188341.078125 43.017735 4515537.5 55.017879 466683.5625 55.054169 445477.15625 67.054108 933984.375 69.033562 186705.828125 69.069794 925220.8125 70.789757 217063.828125 71.048927 749221.3125 71.329346 187743.84375 79.054123 2936609.5 81.069725 5619915.0 83.043495 363351.375 83.049011 8902325.0 83.055084 230267.984375 83.085938 360525.125 85.064674 7908692.0 91.054291 730042.3125 93.069778 3105741.75 95.048927 577420.1875 95.085449 6893907.5 96.82753 496119.21875 97.049828 919532.8125 97.06469 234797840.0 97.07074 3717444.0 97.076096 2951586.5 97.079163 1981409.25 97.083435 823393.5625 97.100601 298828.84375 97.302979 496082.4375 98.067802 316480.15625 99.080353 422963.96875 100.455086 207742.359375 105.069908 2844132.0 107.049049 549834.9375 107.08548 4642047.0 108.78231 414506.5 109.047028 914473.9375 109.064735 203909328.0 109.071465 3472153.0 109.07827 2165054.75 109.082039 1551657.625 109.08728 746723.6875 109.101196 3543510.0 109.348274 467133.8125 110.068253 404715.125 111.080414 974723.625 113.096268 431087.6875 117.069656 797211.5 119.085533 4691384.0 121.06488 1691647.25 121.101158 6669653.5 123.080406 18902648.0 123.088257 365125.1875 123.091042 478308.9375 123.116882 952263.4375 125.096024 533232.5 129.06958 440438.375 131.085663 3667495.25 133.101227 5486292.0 135.080231 624129.0 135.116913 3252622.75 137.09613 3970164.25 137.132614 474324.75 139.111923 241127.453125 143.085831 1109643.0 145.101273 5725482.0 147.080185 343744.59375 147.116928 6954532.0 149.096146 1613523.0 149.132477 2189216.75 151.111771 1626325.0 154.667847 393498.46875 155.08609 545793.8125 155.84343 188123.765625 157.101273 2833047.75 159.11705 6896397.0 161.096146 455213.96875 161.132614 3903896.5 163.111954 4413858.5 163.1483 1279648.0 165.127029 473391.78125 169.101349 699256.625 171.116959 4261617.5 173.096222 410149.78125 173.132675 6603547.5 173.149002 373517.0 175.112122 1311314.125 175.148346 3160461.75 177.127609 5759381.5 177.164581 309123.84375 179.142792 523871.0625 181.100845 276983.0 183.116913 1689185.375 185.132706 2815599.5 187.111908 1226963.625 187.148407 3565780.25 189.127625 3085023.0 189.164047 1812670.0 191.143402 2228822.5 195.117142 522743.90625 197.132751 2224709.5 199.148453 2155973.0 201.127838 663308.0 201.164032 3667234.5 203.143326 920016.0 205.159149 682584.25 207.174438 300106.71875 209.132782 1047217.25 211.148499 1383675.25 213.127823 493250.15625 213.164185 3404283.0 215.143448 1644452.375 215.179916 3883291.75 217.159058 436017.75 219.174057 453678.90625 223.148376 2064272.75 225.164352 414472.40625 227.143494 822157.875 227.17984 2307683.5 229.159149 1321501.375 231.175354 445713.59375 233.190216 901059.6875 237.164551 1174389.625 239.180023 4270582.0 241.159348 1721569.375 245.190262 1021039.0 251.180481 468023.875 253.196106 1949199.0 255.175705 890351.5625 255.211304 5269507.5 257.190552 1151819.25 269.191284 394259.75 269.227142 222720.828125 271.20636 192298.390625 273.22226 1849305.375 279.211609 5196462.5 280.77652 215691.140625 297.222198 7713880.0 315.188904 260341.828125 315.201965 184539.984375 315.23288 11057121.0 END IONS BEGIN IONS TITLE=CCMSLIB00012728837 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME="5alpha-Androstan-3,17-dione" [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=RAJWOBJTTGJROA-WZNAKSSCSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728837 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728837 SCANS=1819 43.017773 96426.429688 44.755016 8340.418945 49.138996 8046.409668 50.162807 8693.085938 55.054131 25724.835938 67.054108 38749.691406 67.407928 9028.43457 69.069748 38917.085938 71.048996 119851.539062 79.054123 55669.910156 81.069763 481549.78125 81.073769 6804.26709 81.075371 16337.825195 81.078064 12437.962891 83.049072 29812.111328 83.085388 60113.019531 85.064705 17736.673828 88.591621 9386.90625 90.97654 40020.722656 91.054199 44048.953125 93.069786 228260.640625 95.085434 271130.03125 97.064735 711421.125 97.070793 14870.00293 99.072929 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172.124466 22425.236328 173.132584 372164.0 175.111649 89882.601562 175.148285 332689.84375 177.127502 47010.285156 183.116806 137687.140625 184.124084 10952.97168 185.132614 144045.296875 185.149643 14563.302734 187.148392 109037.414062 189.127594 154520.03125 189.163803 43797.949219 191.143784 10250.808594 197.132614 380515.4375 197.148911 7918.512207 198.138641 19316.671875 199.148285 49502.488281 201.128418 20815.345703 201.163864 108689.117188 203.143402 44865.835938 203.18013 28211.242188 211.148239 250598.890625 213.164017 912022.1875 214.166733 11068.430664 215.143219 104108.820312 215.179611 18652.175781 219.175018 11545.916992 225.164139 47724.101562 227.17952 109935.484375 229.158966 43872.507812 229.195435 85575.507812 231.174652 132106.125 238.172974 18859.181641 243.211075 36599.703125 253.195389 728013.8125 253.239349 13001.713867 271.206085 403323.3125 289.217194 71592.242188 END IONS BEGIN IONS TITLE=CCMSLIB00012728838 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Acetaminophen [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(=O)Nc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728838 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728838 SCANS=1662 43.017635 325313.40625 43.019836 13090.019531 50.014786 8906.452148 65.038338 216004.8125 67.054123 12529.326172 68.46846 8648.126953 79.403069 8640.574219 82.064873 104567.289062 92.043182 18949.550781 92.049248 333595.0 93.033279 340022.03125 93.057045 12467.833008 109.051872 27719.357422 110.059898 7304664.5 110.067482 128550.164062 110.073662 81906.148438 110.077469 64691.527344 110.082794 16042.871094 110.347275 11094.936523 111.043877 336611.59375 121.039482 14047.15918 124.08448 9387.012695 134.060013 134436.71875 148.02002 10920.430664 152.056091 10638.279297 152.070679 948944.5625 154.673462 10509.157227 END IONS BEGIN IONS TITLE=CCMSLIB00012728839 PEPMASS=250.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Sulfapyridine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N INCHI=InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) INCHIAUX=GECHUMIMRBOMGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728839 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728839 SCANS=1747 48.387009 8481.091797 62.453991 8443.234375 64.226631 8813.706055 64.683014 8628.532227 65.038467 105197.484375 80.049271 11705.618164 92.049362 2477559.25 92.055199 39216.863281 92.909317 9647.350586 93.044655 78737.382812 93.05719 196719.28125 94.052444 236910.484375 94.064812 32040.179688 95.060249 1997921.25 95.06636 29589.337891 96.044205 17653.166016 108.044273 3301661.75 108.051376 49582.949219 110.059906 157286.734375 111.828835 10501.728516 120.055519 22146.580078 154.664993 14727.010742 156.01123 3697827.0 156.0224 66147.523438 157.006531 422121.03125 167.060974 10991.115234 169.076263 25632.529297 184.086761 1852513.625 184.101456 29619.208984 186.102783 35667.125 200.047226 10490.322266 244.021057 9126.65332 250.064133 255892.75 END IONS BEGIN IONS TITLE=CCMSLIB00012728840 PEPMASS=361.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Prednisolone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728840 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728840 SCANS=7065 48.475296 9608.9375 52.917957 32934.304688 65.050537 9534.479492 67.053955 9996.90332 78.350662 11250.777344 81.069527 13533.455078 93.069427 27848.773438 97.06443 11594.27832 101.05925 9640.640625 105.069809 14141.859375 107.085068 23064.152344 109.064301 9562.664062 109.100494 26926.464844 111.079971 11869.379883 119.085411 21526.775391 121.0644 89998.484375 131.085068 11687.363281 133.064453 12343.160156 133.100891 14022.615234 135.080063 43229.511719 139.074753 14662.066406 145.064484 10385.776367 145.100952 13791.494141 145.246582 8748.759766 147.080078 356268.59375 147.090439 6504.40332 148.083054 10287.151367 154.672363 20275.445312 159.080185 33570.933594 161.095673 43010.996094 163.075104 17126.279297 165.090607 18622.267578 171.080185 196655.9375 173.095795 149675.21875 175.111008 12921.300781 185.09584 23074.095703 187.11203 16025.496094 197.095886 33222.871094 199.111771 33181.984375 209.096146 23934.896484 211.111343 31411.708984 213.127853 14187.956055 221.095856 24822.082031 223.111206 64684.414062 225.127716 27505.820312 227.143951 10831.897461 229.06282 9639.245117 235.109482 12586.696289 237.127335 32225.833984 239.142242 44298.292969 247.111938 12853.685547 249.126495 30074.419922 251.143097 17395.576172 261.126068 12119.446289 263.143311 22189.449219 265.158417 37506.734375 266.166229 40520.8125 267.172882 21532.861328 274.136566 12612.131836 277.158661 24376.914062 279.175415 29096.806641 285.183899 9456.744141 289.159088 35910.421875 307.167267 22812.1875 END IONS BEGIN IONS TITLE=CCMSLIB00012728841 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dexamethasone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728841 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728841 SCANS=2050 43.017654 11118.634766 54.439331 8489.712891 81.069969 9606.135742 86.22123 9047.770508 95.048981 11513.797852 95.085564 22882.951172 97.064651 18598.369141 98.237572 9120.995117 107.085152 50605.710938 109.064148 15564.84375 109.100945 14048.538086 111.855789 10309.561523 115.075417 11183.52832 119.085365 30765.541016 121.064484 37777.082031 121.101341 9813.603516 123.080109 29513.464844 125.059845 11418.688477 125.095619 10660.032227 131.084579 20037.769531 133.06459 11514.027344 133.10025 14086.833008 135.080002 46844.007812 137.096024 15978.847656 147.068222 13810.871094 147.080124 162438.0 149.096024 48216.144531 153.090744 29554.644531 154.666397 22880.724609 159.080338 45954.933594 161.096191 33276.273438 165.090988 10500.633789 166.73938 9710.174805 171.08017 76327.242188 173.095795 63065.417969 177.090454 22895.943359 183.081223 9677.776367 185.095688 38624.046875 187.074554 18580.185547 187.112411 10409.347656 197.096268 20773.208984 209.095474 13163.859375 211.11142 33357.855469 213.127335 18624.179688 215.107208 14781.602539 221.095291 10576.545898 223.111725 32684.976562 225.127151 21847.289062 235.111694 16646.125 237.127274 130451.257812 239.107117 11030.582031 239.14357 43279.632812 241.12294 14719.472656 253.12175 15799.316406 263.144165 29313.103516 267.138763 14303.162109 275.142395 14442.887695 277.158844 28242.564453 278.167389 15326.379883 279.174164 46060.984375 289.157104 14175.321289 291.174622 31028.566406 307.171051 11449.005859 309.185974 14175.0625 319.171692 13467.535156 339.03241 9904.841797 401.929962 9012.404297 END IONS BEGIN IONS TITLE=CCMSLIB00012728842 PEPMASS=216.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Atrazine [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCNc1nc(nc(n1)Cl)NC(C)C INCHI=InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) INCHIAUX=MXWJVTOOROXGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728842 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728842 SCANS=2390 41.038578 120756.453125 41.082695 8156.526367 43.029171 132735.296875 43.05423 168873.5 43.512264 49032.675781 43.514648 32819.480469 43.648457 9274.375977 47.489212 7904.270508 51.285435 8583.873047 53.68758 8994.672852 54.023941 13084.311523 54.026447 10556.873047 61.979462 42379.246094 65.74041 9626.066406 68.02433 517953.71875 68.02774 11990.723633 71.060394 416640.65625 71.064873 22393.761719 79.00576 2125478.75 79.450638 11367.794922 84.244408 8670.105469 85.076004 63735.449219 86.035461 8965.617188 89.389206 11202.324219 90.010567 84744.734375 96.055672 3692196.5 96.070023 21654.369141 97.052879 14456.745117 97.059357 43307.292969 98.683586 10125.075195 104.001053 2404125.0 107.03717 24843.466797 110.046196 174920.125 110.071274 17729.650391 117.317673 10488.31543 121.052635 23877.59375 128.056595 29751.408203 132.032425 2663063.75 133.035553 29475.255859 138.077576 703840.375 138.102707 353692.03125 146.022934 1925902.25 146.048218 274547.21875 147.026199 15578.289062 154.671753 12760.569336 172.038712 13677.87207 173.480881 28429.654297 174.008408 52746.441406 174.018723 115337.757812 174.026489 98772.46875 174.054291 16319792.0 174.082489 88382.726562 174.089828 91875.125 174.630402 22203.59375 175.056763 290281.34375 180.124695 93706.5625 188.069809 81881.820312 196.478973 8935.076172 214.087921 11754.40918 216.053055 20558.970703 216.101349 3492807.0 217.103745 108452.320312 END IONS BEGIN IONS TITLE=CCMSLIB00012728843 PEPMASS=233.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Fluometuron [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)Nc1cccc(c1)C(F)(F)F INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) INCHIAUX=RZILCCPWPBTYDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728843 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728843 SCANS=1910 42.033791 35833.433594 43.041592 10920.481445 44.049294 141491.421875 46.064949 8573269.0 46.067299 312264.25 46.068466 163048.828125 46.069698 77839.125 46.071148 33317.257812 47.061966 11153.461914 47.068275 75612.921875 56.012878 103011.851562 71.89444 20168.378906 72.044144 28714868.0 72.048744 742726.8125 72.051231 483051.3125 72.053375 262352.21875 72.056404 114396.15625 72.058945 51769.203125 72.06163 19927.607422 72.0644 16077.09668 72.194588 18591.886719 72.199287 17328.478516 73.03186 12115.65625 73.041054 40563.734375 73.047478 381892.34375 105.609581 10706.982422 117.916016 9219.978516 145.025986 39002.566406 146.023392 11565.429688 160.036865 539750.1875 161.041183 20194.847656 163.03653 17348.742188 168.025528 533706.0625 168.041931 23149.357422 169.029114 11042.369141 173.032333 39208.398438 178.048508 15157.895508 188.031738 619508.5 188.046921 14449.266602 189.035202 15053.076172 190.533112 10937.374023 206.042587 14633.28125 213.08345 81364.5 218.784424 10722.699219 233.089722 874259.75 234.092621 34167.460938 END IONS BEGIN IONS TITLE=CCMSLIB00012728844 PEPMASS=372.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Profenofos [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCCSP(=O)(OCC)Oc1ccc(cc1Cl)Br INCHI=InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 INCHIAUX=QYMMJNLHFKGANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728844 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728844 SCANS=4109 41.038422 14832.352539 42.001163 8403.269531 43.053997 40227.269531 50.928314 8695.330078 52.91943 9711.455078 54.275074 10102.657227 58.810089 12611.488281 64.681335 10059.896484 80.512215 8595.356445 96.950554 42274.15625 101.059402 13064.017578 103.573944 8297.005859 111.043518 26050.808594 114.952225 17726.232422 114.960945 425703.875 128.002167 75696.578125 129.054367 23284.951172 141.017349 8318.176758 143.96759 12055.362305 143.979141 180098.8125 149.027252 8082.253418 154.669983 23930.251953 186.938828 22144.804688 187.968857 156487.21875 187.986038 17885.509766 188.97496 9667.845703 205.934967 25635.175781 206.920471 270911.9375 220.88208 86021.023438 222.876144 7449.839355 222.897659 225844.3125 222.938019 68866.460938 223.945358 42912.125 266.887054 28502.707031 284.854645 10972.635742 286.887177 90654.007812 302.864197 1454993.0 303.866974 79087.546875 330.897278 15522.628906 344.91156 18874.896484 END IONS BEGIN IONS TITLE=CCMSLIB00012728845 PEPMASS=306.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Pirimiphos-methyl [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCN(CC)c1nc(cc(n1)OP(=S)(OC)OC)C INCHI=InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 INCHIAUX=QHOQHJPRIBSPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728845 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728845 SCANS=2049 53.223656 8249.038086 63.133255 8169.60791 72.524765 9769.359375 80.775566 8379.655273 98.416603 9795.452148 108.055435 11601.035156 128.115356 8360.582031 130.680023 10102.472656 136.086731 13029.06543 154.669235 14510.191406 164.11821 82517.773438 219.732224 9186.761719 306.103729 13136.288086 END IONS BEGIN IONS TITLE=CCMSLIB00012728846 PEPMASS=163.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Dazomet [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN1CN(C(=S)SC1)C INCHI=InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 INCHIAUX=QAYICIQNSGETAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728846 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728846 SCANS=787 41.848373 8479.87793 42.033634 28135.742188 42.526924 9715.348633 43.041458 8607.499023 44.04929 3158477.5 44.051441 103259.703125 44.052731 69867.1875 45.033192 10918.008789 45.052662 10116.40625 46.994789 50349.867188 53.353828 9394.897461 54.559593 9306.743164 55.934341 18224.089844 60.664078 9163.220703 61.23481 8888.719727 65.932526 8112.162598 74.005638 35450.015625 76.951172 39173.828125 77.685226 10396.240234 80.817078 9316.369141 90.036949 440844.40625 119.993408 744737.0 120.001289 11568.186523 129.075638 10948.145508 154.667343 10497.945312 END IONS BEGIN IONS TITLE=CCMSLIB00012728847 PEPMASS=218.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Ethoxyquin [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CCOc1ccc2c(c1)C(=CC(N2)(C)C)C INCHI=InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3 INCHIAUX=DECIPOUIJURFOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728847 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728847 SCANS=2108 43.806221 8158.912598 47.876385 8937.287109 52.433533 9359.347656 106.064743 12454.001953 118.677711 10950.03418 120.080482 26736.443359 122.060013 22004.679688 123.451042 9492.666016 134.059875 99114.46875 134.096664 24779.570312 136.075378 20955.144531 145.101227 21136.78125 146.059921 14476.583984 147.067657 45149.910156 148.075516 348308.3125 148.085907 6850.42627 148.111862 12658.3125 150.091614 15773.233398 154.66394 11762.724609 158.096054 29617.828125 160.021088 9346.84375 160.075806 62686.265625 161.083481 44863.863281 162.091232 126375.570312 162.127579 25388.556641 172.112076 37845.78125 173.096069 38323.175781 173.119461 41086.921875 174.091324 180934.421875 174.127365 12763.016602 175.098267 93633.695312 176.106964 225161.703125 188.106964 167200.90625 189.114716 123717.539062 190.122589 342126.71875 191.126617 14527.729492 202.122635 169618.765625 203.127502 118646.539062 218.154099 875066.75 218.178421 23730.740234 219.157455 45064.675781 END IONS BEGIN IONS TITLE=CCMSLIB00012728848 PEPMASS=297.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Enilconazole [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=C=CCOC(Cn1ccnc1)c2ccc(cc2Cl)Cl INCHI=InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 INCHIAUX=PZBPKYOVPCNPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728848 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728848 SCANS=1549 41.038334 1337731.25 41.040489 58200.96875 41.041405 38090.035156 43.01759 468168.125 43.020004 36521.519531 43.020596 19277.292969 45.033234 315175.96875 47.802849 23918.417969 52.919693 22821.189453 53.001968 61945.734375 54.541855 19369.603516 55.017624 46200.375 55.053955 21351.78125 69.039589 66590.023438 69.04438 9234064.0 69.04895 259212.5 69.051064 272773.46875 69.053505 64172.707031 80.049065 30833.992188 81.044373 1653718.875 81.049942 42167.34375 81.056442 25203.441406 82.052368 65403.789062 82.064766 288213.40625 101.113586 20327.482422 107.349449 20602.648438 109.075706 5098167.0 109.084808 57951.46875 109.089111 94303.554688 141.069733 59444.25 149.015076 140016.75 150.022675 137793.34375 151.031021 37029.8125 154.673065 41213.921875 158.072449 37806.945312 158.937103 33814.230469 158.976059 14381315.0 158.989227 121870.664062 159.000061 178154.125 159.006363 120026.695312 163.030304 115418.953125 164.038422 255879.921875 165.04599 50387.199219 171.98439 43683.839844 172.955292 61674.542969 172.991699 2350116.25 173.005844 36857.953125 173.009598 55132.554688 175.030609 258240.203125 176.038528 4599225.5 176.053223 37825.265625 176.057739 49594.546875 182.976318 147241.875 184.973068 45307.953125 184.991776 1044489.5625 186.970963 297402.15625 188.986557 51126.054688 193.041473 77820.953125 194.049118 68971.414062 195.981842 29178.650391 199.007477 826540.0625 199.023956 15472.961914 200.986694 5802326.5 201.003952 57401.761719 203.037155 164444.703125 211.007416 619521.8125 211.025391 16399.535156 229.017883 125556.828125 239.012436 44931.863281 255.008713 3264454.25 297.055939 4479307.5 END IONS BEGIN IONS TITLE=CCMSLIB00012728849 PEPMASS=116.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=2-Methyl-4-isothiazolin-3-one [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=Cn1c(=O)ccs1 INCHI=InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3 INCHIAUX=BEGLCMHJXHIJLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728849 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728849 SCANS=348 42.033649 22613.542969 44.01281 32015.507812 44.014729 8930.436523 44.049187 259419.5 44.979065 520138.34375 44.981365 24404.720703 45.986912 10968.647461 46.99477 28021.455078 52.017906 28334.539062 53.00198 20076.179688 54.033485 170499.328125 55.017445 20731.513672 55.035652 8406.990234 56.979065 23390.990234 57.52298 8325.56543 57.98703 16475.085938 58.028397 238022.890625 58.992226 8326.599609 58.994678 81257.757812 59.989922 40236.675781 61.010277 94820.851562 62.005592 41738.941406 67.762421 9306.082031 68.97892 42012.617188 69.033104 127479.96875 69.974205 116071.296875 70.994583 1571481.125 70.999283 48652.570312 71.001457 37500.910156 72.043938 36636.417969 72.997765 21493.992188 73.010231 466975.09375 73.014938 11195.391602 83.989784 12466.849609 84.973824 412559.875 86.989571 101219.09375 88.021103 142820.828125 96.496758 10178.492188 98.005493 978246.4375 98.012756 16881.056641 98.016335 17487.900391 98.989479 1017704.25 98.997299 22078.652344 100.992561 949685.5 100.999954 10670.263672 101.004295 16313.008789 114.000443 33855.351562 115.706978 22549.183594 115.975388 13296.576172 116.005302 41387.378906 116.016029 16611771.0 116.025124 320502.15625 116.030594 231850.46875 116.034904 163756.609375 116.040604 56831.828125 116.046196 26371.525391 116.327148 20088.216797 END IONS BEGIN IONS TITLE=CCMSLIB00012728850 PEPMASS=228.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Ametryn [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC/N=c\1/[nH]/c(=N/C(C)C)/[nH]c(n1)SC INCHI=InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) INCHIAUX=RQVYBGPQFYCBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728850 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728850 SCANS=1942 41.038322 41879.789062 43.028927 102122.507812 43.053944 67073.34375 46.518566 36981.503906 46.521271 48609.167969 57.030277 20559.345703 57.033283 19781.919922 65.947502 9070.443359 68.024002 211080.109375 71.059982 589033.75 71.064751 23917.919922 74.005669 67024.164062 85.050575 48748.851562 85.075645 83329.78125 89.158798 9364.258789 91.032005 1260883.25 91.03907 26042.378906 91.041992 23276.917969 96.055206 2099067.75 96.062187 53386.75 96.066277 41076.652344 102.036789 103318.03125 110.04599 37582.097656 110.07093 43275.640625 113.073631 15342.25 113.081779 234033.59375 116.02726 860089.625 116.036636 14003.712891 133.078629 10998.851562 133.261871 9496.208984 138.077011 788405.0 138.102158 770262.9375 138.114319 15324.334961 140.09259 18356.585938 144.058578 628300.0 144.072266 18850.335938 154.666626 13386.650391 155.128555 14878.022461 155.781921 10362.793945 158.049179 701338.25 158.074112 126390.335938 171.057831 40558.128906 180.10791 14775.907227 180.123947 165131.359375 184.065674 21492.488281 185.448776 11282.917969 186.040939 80422.03125 186.080414 17664962.0 186.096436 328550.03125 186.110489 168302.1875 186.119217 151134.125 186.13028 45765.492188 186.142044 21498.197266 186.716553 12006.78418 187.082245 16306.213867 200.095993 41495.785156 213.104034 18684.681641 226.112625 13134.000977 228.127441 6847335.0 228.1474 126773.664062 228.168259 57482.574219 228.180389 58977.066406 END IONS BEGIN IONS TITLE=CCMSLIB00012728851 PEPMASS=734.468 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Erythromycin [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728851 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728851 SCANS=4283 52.916973 17058.695312 52.919834 23143.787109 55.53297 8288.603516 59.96191 9242.817383 60.547535 8986.71875 60.551498 8860.891602 67.62278 9600.947266 68.761978 10788.004883 83.048897 13148.290039 90.253647 9226.520508 91.677322 9321.128906 112.742599 9926.365234 154.485703 9563.046875 154.661545 19324.261719 154.67691 28851.835938 158.117157 44698.21875 158.131134 10034.1875 227.189499 10217.013672 401.880432 10347.667969 439.927185 10169.464844 END IONS BEGIN IONS TITLE=CCMSLIB00012728852 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Oxybenzone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=COc1ccc(c(c1)O)C(=O)c2ccccc2 INCHI=InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 INCHIAUX=DXGLGDHPHMLXJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728852 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728852 SCANS=2344 46.669136 9984.688477 51.02306 15420.545898 52.031059 9789.064453 65.038582 19770.332031 66.222214 9939.097656 67.054176 14012.922852 68.997208 12555.436523 75.788208 9522.65625 77.038582 210021.34375 81.032852 8137.390625 85.682541 8551.716797 87.27552 9216.158203 95.049095 892966.0625 95.05468 19443.642578 105.016861 57334.929688 105.019936 27726.302734 105.033485 8016315.0 105.046188 108602.539062 105.050392 40204.167969 106.036835 88508.578125 108.020889 43065.402344 110.549698 10460.154297 123.04409 74512.21875 136.015259 10163.485352 141.054733 22384.619141 143.459152 10027.964844 150.57933 21989.607422 151.001999 35394.953125 151.010315 107678.515625 151.016129 84610.390625 151.038956 16448186.0 151.061066 76250.710938 151.068039 104808.976562 151.076172 43218.597656 151.500336 20648.070312 152.042282 190568.328125 153.748077 10179.084961 154.673477 10097.540039 168.056778 19740.355469 169.050034 17124.853516 183.081238 11394.320312 196.075424 10912.213867 211.07637 12293.608398 229.0858 699067.375 230.087463 12846.138672 231.573914 10854.148438 END IONS BEGIN IONS TITLE=CCMSLIB00012728853 PEPMASS=293.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Climbazole [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)C(=O)C(n1ccnc1)Oc2ccc(cc2)Cl INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728853 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728853 SCANS=1508 41.038551 905772.0625 41.040245 10048.328125 43.017822 74202.445312 44.197723 8454.563477 52.917618 14552.417969 52.920078 14774.861328 55.054203 24843.578125 57.069813 1635807.125 57.072697 12486.751953 57.073395 16288.431641 67.054161 124690.65625 69.044792 54152.066406 69.069809 6608473.5 69.073639 111355.289062 69.07663 83202.8125 69.078537 59510.769531 70.077599 98593.359375 77.038612 12452.478516 81.04464 29289.625 82.052467 495088.90625 85.06469 46888.96875 87.080673 15601.354492 93.033508 11414.205078 98.999519 19262.386719 103.030754 86925.226562 107.048325 10772.112305 109.039597 473697.875 109.0522 12435.962891 110.999756 15508.420898 113.015083 105253.578125 115.07531 176035.03125 124.062988 57934.785156 126.984695 18205.951172 126.994484 261733.140625 127.0308 10997.767578 129.010132 1203931.375 129.019409 19730.941406 137.107239 247636.46875 139.005859 14148.923828 141.010086 1442413.5 141.020309 13213.766602 154.668594 24742.289062 155.025711 671203.75 155.03743 8410.839844 161.095917 89680.132812 162.104034 17543.246094 166.10994 205202.9375 169.005676 10769.741211 179.062393 21916.861328 186.384689 10032.063477 190.098587 28736.25 197.072586 3737039.25 197.08963 56803.539062 197.114594 31279.880859 225.0672 43662.359375 293.104614 105463.234375 END IONS BEGIN IONS TITLE=CCMSLIB00012728854 PEPMASS=393.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Betamethasone [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728854 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728854 SCANS=1166 41.51582 7701.460449 41.748329 8703.236328 44.362244 9095.667969 46.933254 8449.136719 49.428452 8575.6875 52.917435 20313.726562 52.920017 13662.734375 60.989876 9459.546875 66.494804 9221.066406 68.690247 9686.804688 68.953835 10642.768555 70.143272 9599.448242 111.108841 13275.421875 118.712524 9608.753906 121.0998 9568.87207 137.67894 8981.664062 154.664337 18845.507812 170.073624 10363.806641 331.948364 9159.357422 END IONS BEGIN IONS TITLE=CCMSLIB00012728855 PEPMASS=233.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Diuron [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728855 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728855 SCANS=1357 42.033794 9888.270508 44.049412 16965.972656 46.064945 2124454.0 46.067348 78467.703125 46.068478 55155.609375 52.917553 16432.755859 52.919815 13511.207031 56.012894 20502.115234 56.956146 8814.246094 61.327099 9003.501953 72.044144 6559583.5 72.048843 163693.359375 72.051208 128751.273438 72.053474 63483.464844 72.05645 16374.040039 93.243027 9180.076172 105.653847 9408.897461 153.305527 9595.764648 154.667465 15776.255859 159.971436 164179.578125 187.966522 104134.40625 233.024521 220550.09375 END IONS BEGIN IONS TITLE=CCMSLIB00012728856 PEPMASS=240.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Albuterol [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728856 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728856 SCANS=558 41.038364 57186.683594 49.407406 7645.84082 50.278561 8478.358398 50.442093 8578.728516 52.917484 11910.894531 52.919994 9971.920898 55.017735 19892.261719 57.069611 728695.5 62.825489 11290.669922 65.975357 9262.280273 77.038582 23132.486328 79.05397 42225.113281 80.049309 31989.839844 81.033157 11819.186523 91.054321 50447.824219 93.069695 48939.972656 103.053978 67775.773438 106.06498 61534.542969 118.065025 47675.734375 119.049004 26313.496094 120.071121 10711.787109 120.080635 294961.90625 121.054855 19117.080078 121.064659 557173.875 121.869949 9178.117188 130.065048 512610.65625 131.049026 70094.40625 133.05217 449523.90625 133.063828 14688.544922 136.07579 99755.367188 146.060745 16894.818359 147.06778 12525.019531 147.631958 10153.197266 148.047607 137120.21875 148.075714 21766856.0 148.09761 181655.84375 148.103348 173769.625 148.111343 67651.570312 148.118835 32393.439453 148.521286 12374.216797 149.059265 21886.564453 149.079117 44201.28125 154.216843 9105.197266 154.666519 17163.470703 164.047363 11246.819336 164.4263 10205.123047 166.086365 1413015.625 204.138412 24671.40625 222.149338 291198.875 END IONS BEGIN IONS TITLE=CCMSLIB00012728857 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=ECRFS_DB NAME=Bisphenol S [M+H]+ PI=Federico Padilla DATACOLLECTOR="Sjors Rasker, Wout Bergkamp" SMILES=c1cc(ccc1O)S(=O)(=O)c2ccc(cc2)O INCHI=InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H INCHIAUX=VPWNQTHUCYMVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00012728857 USI=mzspec:GNPS:ECRFS_DB:accession:CCMSLIB00012728857 SCANS=920 42.920464 8766.270508 51.98225 10268.527344 52.695091 10389.241211 55.421165 8923.828125 57.982365 9254.332031 58.11874 8573.570312 59.048717 31708.539062 64.176071 8177.547852 65.035034 10489.643555 65.0382 190995.859375 66.886406 8854.334961 81.033203 12664.181641 93.027023 14639.959961 93.033188 313872.6875 109.02813 1289629.375 109.035873 24678.140625 111.0438 1354633.375 111.051971 29574.984375 111.057007 17693.130859 121.039452 1673215.5 121.048355 37493.402344 154.666595 12115.750977 156.965271 20218.759766 156.995392 3347040.75 190.801498 8648.641602 196.226593 8708.222656 251.038208 230664.328125 END IONS